WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₅H₁₀O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-271.772732474 Hartree
Dipole Moment	2.5407 Debye
Server	batch (526709)
CPU time	69.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	10.3257147	0.34442876812
b	1.4518823	0.04842958057
c	1.3139746	0.04382947486

Molecular Orbitals

Display Range		- / 110
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.14907 Hartree
2	-	2	-10.27708 Hartree
3	-	2	-10.19911 Hartree
4	-	2	-10.18510 Hartree
5	-	2	-10.18437 Hartree
6	-	2	-10.17520 Hartree
7	-	2	-1.04441 Hartree
8	-	2	-0.80485 Hartree
9	-	2	-0.74783 Hartree
10	-	2	-0.66467 Hartree
11	-	2	-0.59138 Hartree
12	-	2	-0.55632 Hartree
13	-	2	-0.48058 Hartree
14	-	2	-0.47654 Hartree
15	-	2	-0.43659 Hartree
16	-	2	-0.43413 Hartree
17	-	2	-0.42004 Hartree
18	-	2	-0.38028 Hartree
19	-	2	-0.37775 Hartree
20	-	2	-0.35126 Hartree
21	-	2	-0.34085 Hartree
22	-	2	-0.33502 Hartree
23	-	2	-0.32883 Hartree
24	-	2	-0.25202 Hartree
25	-	0	-0.01848 Hartree
26	-	0	0.08705 Hartree
27	-	0	0.10928 Hartree
28	-	0	0.12445 Hartree
29	-	0	0.13084 Hartree
30	-	0	0.14802 Hartree
31	-	0	0.16969 Hartree
32	-	0	0.17219 Hartree
33	-	0	0.18010 Hartree
34	-	0	0.19078 Hartree
35	-	0	0.20017 Hartree
36	-	0	0.21871 Hartree
37	-	0	0.22642 Hartree
38	-	0	0.25288 Hartree
39	-	0	0.30942 Hartree
40	-	0	0.32254 Hartree
41	-	0	0.50729 Hartree
42	-	0	0.51558 Hartree
43	-	0	0.53178 Hartree
44	-	0	0.54175 Hartree
45	-	0	0.54707 Hartree
46	-	0	0.58192 Hartree
47	-	0	0.61421 Hartree
48	-	0	0.64678 Hartree
49	-	0	0.67890 Hartree
50	-	0	0.68973 Hartree
51	-	0	0.70445 Hartree
52	-	0	0.71354 Hartree
53	-	0	0.76572 Hartree
54	-	0	0.80665 Hartree
55	-	0	0.81613 Hartree
56	-	0	0.84693 Hartree
57	-	0	0.84973 Hartree
58	-	0	0.88418 Hartree
59	-	0	0.88507 Hartree
60	-	0	0.89905 Hartree
61	-	0	0.91014 Hartree
62	-	0	0.92541 Hartree
63	-	0	0.94591 Hartree
64	-	0	0.95424 Hartree
65	-	0	0.97805 Hartree
66	-	0	0.98370 Hartree
67	-	0	1.03529 Hartree
68	-	0	1.06976 Hartree
69	-	0	1.07624 Hartree
70	-	0	1.11757 Hartree
71	-	0	1.36780 Hartree
72	-	0	1.37192 Hartree
73	-	0	1.43870 Hartree
74	-	0	1.48657 Hartree
75	-	0	1.52700 Hartree
76	-	0	1.53688 Hartree
77	-	0	1.63438 Hartree
78	-	0	1.69110 Hartree
79	-	0	1.71598 Hartree
80	-	0	1.78542 Hartree
81	-	0	1.82695 Hartree
82	-	0	1.83335 Hartree
83	-	0	1.89729 Hartree
84	-	0	1.92043 Hartree
85	-	0	1.92576 Hartree
86	-	0	1.96142 Hartree
87	-	0	1.99830 Hartree
88	-	0	2.01450 Hartree
89	-	0	2.07647 Hartree
90	-	0	2.13268 Hartree
91	-	0	2.17541 Hartree
92	-	0	2.25103 Hartree
93	-	0	2.27626 Hartree
94	-	0	2.30602 Hartree
95	-	0	2.38626 Hartree
96	-	0	2.40171 Hartree
97	-	0	2.42045 Hartree
98	-	0	2.49812 Hartree
99	-	0	2.57716 Hartree
100	-	0	2.59311 Hartree
101	-	0	2.67374 Hartree
102	-	0	2.78437 Hartree
103	-	0	2.89042 Hartree
104	-	0	2.96668 Hartree
105	-	0	3.84941 Hartree
106	-	0	4.08180 Hartree
107	-	0	4.17253 Hartree
108	-	0	4.29033 Hartree
109	-	0	4.39802 Hartree
110	-	0	4.54422 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.67834
2	C	-0.45637
3	C	-0.46819
4	C	-0.56091
5	C	0.41898
6	H	0.14151
7	O	-0.53000
8	H	0.25318
9	H	0.25318
10	H	0.24148
11	H	0.24148
12	H	0.22703
13	H	0.22703
14	H	0.23400
15	H	0.22796
16	H	0.22796

Natural Atomic Orbitals

Display Range		- / 110
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994545	-10.175162748 Hartree
2	C1 Val(2s)	1.107984776	-0.182523830 Hartree
3	C1 Ryd(3s)	0.000297610	1.273102130 Hartree
4	C1 Ryd(4s)	0.000028055	4.251403329 Hartree
5	C1 Val(2p)	1.232127327	-0.075057915 Hartree
6	C1 Ryd(3p)	0.001731027	0.685797733 Hartree
7	C1 Val(2p)	1.089989147	-0.050294650 Hartree
8	C1 Ryd(3p)	0.000932454	0.580481816 Hartree
9	C1 Val(2p)	1.240018215	-0.076864150 Hartree
10	C1 Ryd(3p)	0.001095062	0.650655056 Hartree
11	C1 Ryd(3d)	0.001027664	2.077238195 Hartree
12	C1 Ryd(3d)	0.001319423	2.118739813 Hartree
13	C1 Ryd(3d)	0.000346361	1.880227601 Hartree
14	C1 Ryd(3d)	0.000539514	2.056052871 Hartree
15	C1 Ryd(3d)	0.000911293	2.084232479 Hartree
16	C2 Cor(1s)	1.999994347	-10.185046304 Hartree
17	C2 Val(2s)	1.041629057	-0.161951612 Hartree
18	C2 Ryd(3s)	0.000744152	1.381491055 Hartree
19	C2 Ryd(4s)	0.000041312	4.323711305 Hartree
20	C2 Val(2p)	1.125649437	-0.057190941 Hartree
21	C2 Ryd(3p)	0.000907255	0.616710576 Hartree
22	C2 Val(2p)	1.044536420	-0.044061112 Hartree
23	C2 Ryd(3p)	0.001523261	0.707427454 Hartree
24	C2 Val(2p)	1.234604446	-0.077757944 Hartree
25	C2 Ryd(3p)	0.002650678	0.805422131 Hartree
26	C2 Ryd(3d)	0.000726298	2.159153773 Hartree
27	C2 Ryd(3d)	0.001568540	2.159897603 Hartree
28	C2 Ryd(3d)	0.000397431	1.906560366 Hartree
29	C2 Ryd(3d)	0.000632058	2.106484412 Hartree
30	C2 Ryd(3d)	0.000760822	2.107489653 Hartree
31	C3 Cor(1s)	1.999994346	-10.184350442 Hartree
32	C3 Val(2s)	1.038248397	-0.158073081 Hartree
33	C3 Ryd(3s)	0.001052614	1.389583751 Hartree
34	C3 Ryd(4s)	0.000042447	4.318416604 Hartree
35	C3 Val(2p)	1.136539656	-0.058483710 Hartree
36	C3 Ryd(3p)	0.003171759	0.689464144 Hartree
37	C3 Val(2p)	1.026509403	-0.042802174 Hartree
38	C3 Ryd(3p)	0.003404984	0.732372306 Hartree
39	C3 Val(2p)	1.251816057	-0.081466693 Hartree
40	C3 Ryd(3p)	0.003441333	0.830335500 Hartree
41	C3 Ryd(3d)	0.000616623	2.165689010 Hartree
42	C3 Ryd(3d)	0.001585936	2.167484973 Hartree
43	C3 Ryd(3d)	0.000286353	1.903446044 Hartree
44	C3 Ryd(3d)	0.000687338	2.112667972 Hartree
45	C3 Ryd(3d)	0.000793260	2.117614877 Hartree
46	C4 Cor(1s)	1.999994287	-10.199069602 Hartree
47	C4 Val(2s)	1.072874167	-0.189624120 Hartree
48	C4 Ryd(3s)	0.000632459	1.390648813 Hartree
49	C4 Ryd(4s)	0.000044310	4.319399388 Hartree
50	C4 Val(2p)	1.160441113	-0.088588039 Hartree
51	C4 Ryd(3p)	0.001632981	0.671498762 Hartree
52	C4 Val(2p)	1.079100654	-0.066223632 Hartree
53	C4 Ryd(3p)	0.001351361	0.672646420 Hartree
54	C4 Val(2p)	1.239249253	-0.104372594 Hartree
55	C4 Ryd(3p)	0.001506468	0.784152449 Hartree
56	C4 Ryd(3d)	0.001029241	2.171903731 Hartree
57	C4 Ryd(3d)	0.001215028	2.119640927 Hartree
58	C4 Ryd(3d)	0.000666232	1.893984606 Hartree
59	C4 Ryd(3d)	0.000472935	2.121880374 Hartree
60	C4 Ryd(3d)	0.000700319	2.109720347 Hartree
61	C5 Cor(1s)	1.999996282	-10.277051203 Hartree
62	C5 Val(2s)	0.948201621	-0.160898331 Hartree
63	C5 Ryd(3s)	0.006759539	1.097424858 Hartree
64	C5 Ryd(4s)	0.000154128	3.824507181 Hartree
65	C5 Val(2p)	0.805257380	0.046135776 Hartree
66	C5 Ryd(3p)	0.014898672	0.632411008 Hartree
67	C5 Val(2p)	1.084933012	-0.050191522 Hartree
68	C5 Ryd(3p)	0.002597802	0.833906926 Hartree
69	C5 Val(2p)	0.708736575	-0.123858464 Hartree
70	C5 Ryd(3p)	0.001462914	0.554416653 Hartree
71	C5 Ryd(3d)	0.002960477	2.350744175 Hartree
72	C5 Ryd(3d)	0.001777582	2.093231123 Hartree
73	C5 Ryd(3d)	0.000191951	1.808882708 Hartree
74	C5 Ryd(3d)	0.002574576	2.359211070 Hartree
75	C5 Ryd(3d)	0.000515910	2.156880918 Hartree
76	H6 Val(1s)	0.854730449	0.032608168 Hartree
77	H6 Ryd(2s)	0.003755628	0.627645809 Hartree
78	O7 Cor(1s)	1.999998025	-19.148966835 Hartree
79	O7 Val(2s)	1.708202830	-0.678245588 Hartree
80	O7 Ryd(3s)	0.001136264	1.690034393 Hartree
81	O7 Ryd(4s)	0.000013917	3.511434569 Hartree
82	O7 Val(2p)	1.621288914	-0.281491516 Hartree
83	O7 Ryd(3p)	0.000521919	1.189570423 Hartree
84	O7 Val(2p)	1.855068366	-0.262629618 Hartree
85	O7 Ryd(3p)	0.003125754	1.139829010 Hartree
86	O7 Val(2p)	1.327327005	-0.245309830 Hartree
87	O7 Ryd(3p)	0.000227927	0.997067539 Hartree
88	O7 Ryd(3d)	0.003799170	2.192657177 Hartree
89	O7 Ryd(3d)	0.003512232	1.982764242 Hartree
90	O7 Ryd(3d)	0.000313259	1.835141152 Hartree
91	O7 Ryd(3d)	0.004115101	2.321358127 Hartree
92	O7 Ryd(3d)	0.001344851	2.036770022 Hartree
93	H8 Val(1s)	0.745308398	0.077888843 Hartree
94	H8 Ryd(2s)	0.001512989	0.658833776 Hartree
95	H9 Val(1s)	0.745308398	0.077888843 Hartree
96	H9 Ryd(2s)	0.001512989	0.658833776 Hartree
97	H10 Val(1s)	0.756665158	0.108993788 Hartree
98	H10 Ryd(2s)	0.001851700	0.678303959 Hartree
99	H11 Val(1s)	0.756665158	0.108993788 Hartree
100	H11 Ryd(2s)	0.001851700	0.678303959 Hartree
101	H12 Val(1s)	0.771355807	0.098331901 Hartree
102	H12 Ryd(2s)	0.001614028	0.671585480 Hartree
103	H13 Val(1s)	0.771355807	0.098331901 Hartree
104	H13 Ryd(2s)	0.001614028	0.671585480 Hartree
105	H14 Val(1s)	0.765232105	0.104819326 Hartree
106	H14 Ryd(2s)	0.000766940	0.656155587 Hartree
107	H15 Val(1s)	0.771015413	0.101318380 Hartree
108	H15 Ryd(2s)	0.001022319	0.670099561 Hartree
109	H16 Val(1s)	0.771015413	0.101318380 Hartree
110	H16 Ryd(2s)	0.001022319	0.670099561 Hartree

Natural Hybrid Orbitals

Display Range		- / 110
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994545	-10.175162748 Hartree
2	CR(1)C2 s(100.00%)	1.999994347	-10.185046304 Hartree
3	CR(1)C3 s(100.00%)	1.999994346	-10.184350442 Hartree
4	CR(1)C4 s(100.00%)	1.999994287	-10.199069602 Hartree
5	CR(1)C5 s(100.00%)	1.999996282	-10.277051203 Hartree
6	CR(1)O7 s(100.00%)	1.999998025	-19.148966835 Hartree
7	LP(1)O7 s(58.19%)p0.72(41.76%)d0.00(0.05%)	1.983539249	-0.557678494 Hartree
8	LP(2)O7 s(0.01%)p1.00(99.81%)d0.00(0.18%)	1.884826479	-0.262943243 Hartree
9	BD(1)C1(C2) 1s(28.70%)p2.48(71.25%)d0.00(0.05%)	0.989112376	-0.053199752 Hartree
10	BD(1)C2(C1) 2s(27.40%)p2.65(72.56%)d0.00(0.05%)	1.007303984	-0.058848611 Hartree
11	BD(1)C1(H14) 1s(23.93%)p3.18(75.98%)d0.00(0.09%)	1.229932710	-0.104018051 Hartree
12	BD(1)H14(C1) 14s(100.00%)	0.765232022	0.105011772 Hartree
13	BD(1)C1(H15) 1s(23.68%)p3.22(76.23%)d0.00(0.09%)	1.227868509	-0.105157357 Hartree
14	BD(1)H15(C1) 15s(100.00%)	0.771014252	0.102035311 Hartree
15	BD(1)C1(H16) 1s(23.68%)p3.22(76.23%)d0.00(0.09%)	1.227868509	-0.105157357 Hartree
16	BD(1)H16(C1) 16s(100.00%)	0.771014252	0.102035311 Hartree
17	BD(1)C2(C3) 2s(27.53%)p2.63(72.42%)d0.00(0.05%)	0.992975745	-0.054072218 Hartree
18	BD(1)C3(C2) 3s(27.90%)p2.58(72.05%)d0.00(0.05%)	1.004503877	-0.055657749 Hartree
19	BD(1)C2(H12) 2s(22.55%)p3.43(77.36%)d0.00(0.09%)	1.225121089	-0.105480637 Hartree
20	BD(1)H12(C2) 12s(100.00%)	0.771350304	0.099892596 Hartree
21	BD(1)C2(H13) 2s(22.55%)p3.43(77.36%)d0.00(0.09%)	1.225121089	-0.105480637 Hartree
22	BD(1)H13(C2) 13s(100.00%)	0.771350304	0.099892596 Hartree
23	BD(1)C3(C4) 3s(26.72%)p2.74(73.22%)d0.00(0.05%)	0.976483684	-0.054016637 Hartree
24	BD(1)C4(C3) 4s(29.43%)p2.40(70.53%)d0.00(0.04%)	1.021654997	-0.073925378 Hartree
25	BD(1)C3(H10) 3s(22.71%)p3.40(77.20%)d0.00(0.09%)	1.238065591	-0.106918668 Hartree
26	BD(1)H10(C3) 10s(100.00%)	0.756658037	0.110794738 Hartree
27	BD(1)C3(H11) 3s(22.71%)p3.40(77.20%)d0.00(0.09%)	1.238065591	-0.106918668 Hartree
28	BD(1)H11(C3) 11s(100.00%)	0.756658037	0.110794738 Hartree
29	BD(1)C4(C5) 4s(25.88%)p2.86(74.06%)d0.00(0.06%)	1.070036828	-0.095289485 Hartree
30	BD(1)C5(C4) 5s(37.07%)p1.70(62.87%)d0.00(0.06%)	0.975346047	-0.070388842 Hartree
31	BD(1)C4(H8) 4s(22.36%)p3.47(77.56%)d0.00(0.08%)	1.231918848	-0.132086851 Hartree
32	BD(1)H8(C4) 8s(100.00%)	0.745302880	0.079469810 Hartree
33	BD(1)C4(H9) 4s(22.36%)p3.47(77.56%)d0.00(0.08%)	1.231918848	-0.132086851 Hartree
34	BD(1)H9(C4) 9s(100.00%)	0.745302880	0.079469810 Hartree
35	BD(1)C5(H6) 5s(31.77%)p2.14(68.12%)d0.00(0.11%)	1.197539053	-0.146853539 Hartree
36	BD(1)H6(C5) 6s(100.00%)	0.854576115	0.039535744 Hartree
37	BD(1)C5(O7) 5s(31.29%)p2.19(68.53%)d0.01(0.18%)	0.676590882	0.098370037 Hartree
38	BD(1)O7(C5) 7s(41.81%)p1.38(57.83%)d0.01(0.36%)	1.326919102	-0.396832524 Hartree
39	BD(2)C5(O7) 5s(0.00%)p1.00(99.76%)d0.00(0.24%)	0.710480870	-0.122620834 Hartree
40	BD(2)O7(C5) 7s(0.00%)p1.00(99.71%)d0.00(0.29%)	1.331271627	-0.245298743 Hartree
41	RY(1)C1 s(1.56%)p55.71(86.64%)d7.59(11.80%)	0.001995519	0.925438704 Hartree
42	RY(2)C1 s(0.00%)p1.00(80.38%)d0.24(19.62%)	0.001325959	0.973695906 Hartree
43	RY(3)C1 s(78.88%)p0.09(7.03%)d0.18(14.10%)	0.000140323	1.739220526 Hartree
44	RY(4)C1 s(12.23%)p7.10(86.86%)d0.07(0.91%)	0.000089513	0.683790141 Hartree
45	RY(5)C1 s(0.00%)p1.00(4.76%)d20.00(95.24%)	0.000008569	1.795531742 Hartree
46	RY(6)C1 s(12.13%)p0.85(10.27%)d6.39(77.60%)	0.000004006	1.799989699 Hartree
47	RY(7)C1 s(77.75%)p0.08(5.84%)d0.21(16.41%)	0.000001098	3.452083598 Hartree
48	RY(8)C1 s(8.12%)p0.43(3.50%)d10.88(88.38%)	0.000000252	2.228715096 Hartree
49	RY(9)C1 s(0.00%)p1.00(14.97%)d5.68(85.03%)	0.000000523	1.875475806 Hartree
50	RY(10)C1 s(9.33%)p0.00(0.05%)d9.71(90.62%)	0.000000063	2.166781777 Hartree
51	RY(1)C2 s(0.00%)p1.00(86.93%)d0.15(13.07%)	0.002763648	1.077943242 Hartree
52	RY(2)C2 s(9.70%)p8.18(79.32%)d1.13(10.98%)	0.001825316	0.968651202 Hartree
53	RY(3)C2 s(3.90%)p18.33(71.55%)d6.29(24.54%)	0.000795987	1.055729939 Hartree
54	RY(4)C2 s(0.00%)p1.00(0.04%)d99.99(99.96%)	0.000201040	1.867614240 Hartree
55	RY(5)C2 s(39.26%)p0.13(4.97%)d1.42(55.77%)	0.000156666	2.279929893 Hartree
56	RY(6)C2 s(24.46%)p1.09(26.54%)d2.00(49.00%)	0.000071203	1.563158930 Hartree
57	RY(7)C2 s(45.19%)p0.24(10.93%)d0.97(43.87%)	0.000027967	1.811780226 Hartree
58	RY(8)C2 s(72.43%)p0.09(6.80%)d0.29(20.77%)	0.000004521	3.616001685 Hartree
59	RY(9)C2 s(0.00%)p1.00(13.15%)d6.60(86.85%)	0.000001282	1.921734231 Hartree
60	RY(10)C2 s(5.03%)p0.01(0.06%)d18.87(94.91%)	0.000001632	2.094725233 Hartree
61	RY(1)C3 s(2.75%)p35.00(96.21%)d0.38(1.04%)	0.005118022	0.786130426 Hartree
62	RY(2)C3 s(0.00%)p1.00(90.43%)d0.11(9.57%)	0.003488737	1.042433189 Hartree
63	RY(3)C3 s(19.18%)p3.64(69.84%)d0.57(10.98%)	0.001992493	1.008001332 Hartree
64	RY(4)C3 s(0.00%)p1.00(0.34%)d99.99(99.66%)	0.000174884	1.876264132 Hartree
65	RY(5)C3 s(15.43%)p0.13(1.97%)d5.35(82.60%)	0.000170766	2.328318658 Hartree
66	RY(6)C3 s(24.80%)p0.13(3.13%)d2.91(72.07%)	0.000083115	2.218163308 Hartree
67	RY(7)C3 s(52.08%)p0.50(26.01%)d0.42(21.91%)	0.000040113	1.342885146 Hartree
68	RY(8)C3 s(60.80%)p0.04(2.49%)d0.60(36.71%)	0.000007328	3.323210907 Hartree
69	RY(9)C3 s(0.00%)p1.00(9.34%)d9.70(90.66%)	0.000000685	1.978113031 Hartree
70	RY(10)C3 s(24.92%)p0.02(0.54%)d2.99(74.54%)	0.000001275	2.506241118 Hartree
71	RY(1)C4 s(3.76%)p21.35(80.17%)d4.28(16.08%)	0.002024597	0.958153336 Hartree
72	RY(2)C4 s(0.00%)p1.00(79.22%)d0.26(20.78%)	0.001717329	1.149752252 Hartree
73	RY(3)C4 s(0.08%)p99.99(92.55%)d90.24(7.37%)	0.001103479	0.803919741 Hartree
74	RY(4)C4 s(85.93%)p0.00(0.24%)d0.16(13.83%)	0.000272433	1.644909385 Hartree
75	RY(5)C4 s(0.00%)p1.00(0.04%)d99.99(99.96%)	0.000163572	1.893769070 Hartree
76	RY(6)C4 s(26.56%)p0.47(12.60%)d2.29(60.85%)	0.000065556	2.251845637 Hartree
77	RY(7)C4 s(20.49%)p0.27(5.54%)d3.61(73.96%)	0.000023684	2.338411304 Hartree
78	RY(8)C4 s(61.49%)p0.12(7.08%)d0.51(31.43%)	0.000008085	3.406263746 Hartree
79	RY(9)C4 s(0.00%)p1.00(20.86%)d3.79(79.14%)	0.000005450	1.750088055 Hartree
80	RY(10)C4 s(1.67%)p1.20(2.01%)d57.68(96.32%)	0.000002814	2.042943471 Hartree
81	RY(1)C5 s(16.24%)p5.07(82.36%)d0.09(1.40%)	0.012566752	0.717301057 Hartree
82	RY(2)C5 s(24.30%)p0.20(4.94%)d2.91(70.76%)	0.004831173	1.968938443 Hartree
83	RY(3)C5 s(5.67%)p13.36(75.73%)d3.28(18.61%)	0.001763031	1.130217826 Hartree
84	RY(4)C5 s(0.00%)p1.00(57.64%)d0.73(42.36%)	0.001673152	1.186869610 Hartree
85	RY(5)C5 s(67.44%)p0.18(11.91%)d0.31(20.65%)	0.000171211	1.816865306 Hartree
86	RY(6)C5 s(61.33%)p0.22(13.64%)d0.41(25.03%)	0.000038130	3.206087834 Hartree
87	RY(7)C5 s(0.00%)p1.00(18.60%)d4.38(81.40%)	0.000011747	1.668146873 Hartree
88	RY(8)C5 s(23.90%)p0.49(11.74%)d2.69(64.37%)	0.000006437	2.261349120 Hartree
89	RY(9)C5 s(0.00%)p1.00(24.00%)d3.17(76.00%)	0.000003253	1.600276371 Hartree
90	RY(10)C5 s(1.00%)p0.16(0.16%)d98.35(98.84%)	0.000000400	2.108244818 Hartree
91	RY(1)H6 s(100.00%)	0.003909961	0.620718233 Hartree
92	RY(1)O7 s(0.21%)p99.99(99.43%)d1.76(0.36%)	0.003041286	1.134906230 Hartree
93	RY(2)O7 s(48.40%)p0.71(34.20%)d0.36(17.40%)	0.000249605	1.603506475 Hartree
94	RY(3)O7 s(0.00%)p1.00(95.62%)d0.05(4.38%)	0.000106108	1.006716720 Hartree
95	RY(4)O7 s(46.74%)p0.42(19.86%)d0.71(33.40%)	0.000028581	1.886834207 Hartree
96	RY(5)O7 s(43.31%)p0.52(22.49%)d0.79(34.20%)	0.000009823	1.977066795 Hartree
97	RY(6)O7 s(1.99%)p8.90(17.73%)d40.29(80.28%)	0.000001775	2.678018019 Hartree
98	RY(7)O7 s(0.00%)p1.00(0.13%)d99.99(99.87%)	0.000002629	1.823990954 Hartree
99	RY(8)O7 s(55.45%)p0.02(0.85%)d0.79(43.70%)	0.000000944	2.925699772 Hartree
100	RY(9)O7 s(0.00%)p1.00(4.54%)d21.04(95.46%)	0.000000060	1.984254172 Hartree
101	RY(10)O7 s(3.88%)p1.56(6.05%)d23.19(90.07%)	0.000000241	1.870709762 Hartree
102	RY(1)H8 s(100.00%)	0.001518507	0.657252809 Hartree
103	RY(1)H9 s(100.00%)	0.001518507	0.657252809 Hartree
104	RY(1)H10 s(100.00%)	0.001858821	0.676503009 Hartree
105	RY(1)H11 s(100.00%)	0.001858821	0.676503009 Hartree
106	RY(1)H12 s(100.00%)	0.001619531	0.670024784 Hartree
107	RY(1)H13 s(100.00%)	0.001619531	0.670024784 Hartree
108	RY(1)H14 s(100.00%)	0.000767023	0.655963141 Hartree
109	RY(1)H15 s(100.00%)	0.001023480	0.669382630 Hartree
110	RY(1)H16 s(100.00%)	0.001023480	0.669382630 Hartree

Natural Bond Orbitals

Display Range		- / 110
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994545	-10.175162748 Hartree
2	CR(1)C2	2	1.999994347	-10.185046304 Hartree
3	CR(1)C3	3	1.999994346	-10.184350442 Hartree
4	CR(1)C4	4	1.999994287	-10.199069602 Hartree
5	CR(1)C5	5	1.999996282	-10.277051203 Hartree
6	CR(1)O7	6	1.999998025	-19.148966835 Hartree
7	LP(1)O7	7	1.983539249	-0.557678494 Hartree
8	LP(2)O7	8	1.884826479	-0.262943243 Hartree
9	BD(1)C1-C2	9, 10	1.990313738	-0.507644770 Hartree
10	BD(1)C1-H14	11, 12	1.990398815	-0.459691420 Hartree
11	BD(1)C1-H15	13, 14	1.991107763	-0.458982400 Hartree
12	BD(1)C1-H16	15, 16	1.991107763	-0.458982400 Hartree
13	BD(1)C2-C3	17, 18	1.984562087	-0.506895669 Hartree
14	BD(1)C2-H12	19, 20	1.981937750	-0.455989489 Hartree
15	BD(1)C2-H13	21, 22	1.981937750	-0.455989489 Hartree
16	BD(1)C3-C4	23, 24	1.985194670	-0.520809313 Hartree
17	BD(1)C3-H10	25, 26	1.980466601	-0.454057707 Hartree
18	BD(1)C3-H11	27, 28	1.980466601	-0.454057707 Hartree
19	BD(1)C4-C5	29, 30	1.990336993	-0.565653920 Hartree
20	BD(1)C4-H8	31, 32	1.963272888	-0.477232830 Hartree
21	BD(1)C4-H9	33, 34	1.963272888	-0.477232830 Hartree
22	BD(1)C5-H6	35, 36	1.989650386	-0.512715763 Hartree
23	BD(1)C5-O7	37, 38	1.997673766	-0.910089959 Hartree
24	BD(2)C5-O7	39, 40	1.992191461	-0.379931027 Hartree
25	BD*(1)C1-C2		0.006102622	0.395596407 Hartree
26	BD*(1)C1-H14		0.004765917	0.460685141 Hartree
27	BD*(1)C1-H15		0.007774998	0.455860354 Hartree
28	BD*(1)C1-H16		0.007774998	0.455860354 Hartree
29	BD*(1)C2-C3		0.012917536	0.397165702 Hartree
30	BD*(1)C2-H12		0.014533642	0.450401449 Hartree
31	BD*(1)C2-H13		0.014533642	0.450401449 Hartree
32	BD*(1)C3-C4		0.012944010	0.392867298 Hartree
33	BD*(1)C3-H10		0.014257027	0.457933777 Hartree
34	BD*(1)C3-H11		0.014257027	0.457933777 Hartree
35	BD*(1)C4-C5		0.055045882	0.399975593 Hartree
36	BD*(1)C4-H8		0.013948840	0.424615789 Hartree
37	BD*(1)C4-H9		0.013948840	0.424615789 Hartree
38	BD*(1)C5-H6		0.062464783	0.405397968 Hartree
39	BD*(1)C5-O7		0.005836218	0.611627473 Hartree
40	BD*(2)C5-O7		0.049561036	0.012011450 Hartree
41	RY(1)C1	41	0.001995519	0.925438704 Hartree
42	RY(2)C1	42	0.001325959	0.973695906 Hartree
43	RY(3)C1	43	0.000140323	1.739220526 Hartree
44	RY(4)C1	44	0.000089513	0.683790141 Hartree
45	RY(5)C1	45	0.000008569	1.795531742 Hartree
46	RY(6)C1	46	0.000004006	1.799989699 Hartree
47	RY(7)C1	47	0.000001098	3.452083598 Hartree
48	RY(8)C1	48	0.000000252	2.228715096 Hartree
49	RY(9)C1	49	0.000000523	1.875475806 Hartree
50	RY(10)C1	50	0.000000063	2.166781777 Hartree
51	RY(1)C2	51	0.002763648	1.077943242 Hartree
52	RY(2)C2	52	0.001825316	0.968651202 Hartree
53	RY(3)C2	53	0.000795987	1.055729939 Hartree
54	RY(4)C2	54	0.000201040	1.867614240 Hartree
55	RY(5)C2	55	0.000156666	2.279929893 Hartree
56	RY(6)C2	56	0.000071203	1.563158930 Hartree
57	RY(7)C2	57	0.000027967	1.811780226 Hartree
58	RY(8)C2	58	0.000004521	3.616001685 Hartree
59	RY(9)C2	59	0.000001282	1.921734231 Hartree
60	RY(10)C2	60	0.000001632	2.094725233 Hartree
61	RY(1)C3	61	0.005118022	0.786130426 Hartree
62	RY(2)C3	62	0.003488737	1.042433189 Hartree
63	RY(3)C3	63	0.001992493	1.008001332 Hartree
64	RY(4)C3	64	0.000174884	1.876264132 Hartree
65	RY(5)C3	65	0.000170766	2.328318658 Hartree
66	RY(6)C3	66	0.000083115	2.218163308 Hartree
67	RY(7)C3	67	0.000040113	1.342885146 Hartree
68	RY(8)C3	68	0.000007328	3.323210907 Hartree
69	RY(9)C3	69	0.000000685	1.978113031 Hartree
70	RY(10)C3	70	0.000001275	2.506241118 Hartree
71	RY(1)C4	71	0.002024597	0.958153336 Hartree
72	RY(2)C4	72	0.001717329	1.149752252 Hartree
73	RY(3)C4	73	0.001103479	0.803919741 Hartree
74	RY(4)C4	74	0.000272433	1.644909385 Hartree
75	RY(5)C4	75	0.000163572	1.893769070 Hartree
76	RY(6)C4	76	0.000065556	2.251845637 Hartree
77	RY(7)C4	77	0.000023684	2.338411304 Hartree
78	RY(8)C4	78	0.000008085	3.406263746 Hartree
79	RY(9)C4	79	0.000005450	1.750088055 Hartree
80	RY(10)C4	80	0.000002814	2.042943471 Hartree
81	RY(1)C5	81	0.012566752	0.717301057 Hartree
82	RY(2)C5	82	0.004831173	1.968938443 Hartree
83	RY(3)C5	83	0.001763031	1.130217826 Hartree
84	RY(4)C5	84	0.001673152	1.186869610 Hartree
85	RY(5)C5	85	0.000171211	1.816865306 Hartree
86	RY(6)C5	86	0.000038130	3.206087834 Hartree
87	RY(7)C5	87	0.000011747	1.668146873 Hartree
88	RY(8)C5	88	0.000006437	2.261349120 Hartree
89	RY(9)C5	89	0.000003253	1.600276371 Hartree
90	RY(10)C5	90	0.000000400	2.108244818 Hartree
91	RY(1)H6	91	0.003909961	0.620718233 Hartree
92	RY(1)O7	92	0.003041286	1.134906230 Hartree
93	RY(2)O7	93	0.000249605	1.603506475 Hartree
94	RY(3)O7	94	0.000106108	1.006716720 Hartree
95	RY(4)O7	95	0.000028581	1.886834207 Hartree
96	RY(5)O7	96	0.000009823	1.977066795 Hartree
97	RY(6)O7	97	0.000001775	2.678018019 Hartree
98	RY(7)O7	98	0.000002629	1.823990954 Hartree
99	RY(8)O7	99	0.000000944	2.925699772 Hartree
100	RY(9)O7	100	0.000000060	1.984254172 Hartree
101	RY(10)O7	101	0.000000241	1.870709762 Hartree
102	RY(1)H8	102	0.001518507	0.657252809 Hartree
103	RY(1)H9	103	0.001518507	0.657252809 Hartree
104	RY(1)H10	104	0.001858821	0.676503009 Hartree
105	RY(1)H11	105	0.001858821	0.676503009 Hartree
106	RY(1)H12	106	0.001619531	0.670024784 Hartree
107	RY(1)H13	107	0.001619531	0.670024784 Hartree
108	RY(1)H14	108	0.000767023	0.655963141 Hartree
109	RY(1)H15	109	0.001023480	0.669382630 Hartree
110	RY(1)H16	110	0.001023480	0.669382630 Hartree

Quote

BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES.

WebMO Job Summary

513669: C5H10O pentanal, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote