WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	CH2O2
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-189.755457444 Hartree
Dipole Moment	1.4271 Debye
Server	batch (105866)
CPU time	16.7 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.366399
2	O	-0.519390
3	H	0.409412
4	O	-0.404251
5	H	0.147830

Molecular Orbitals

Display Range		- / 49
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.21147 Hartree
2	-	2	-19.15469 Hartree
3	-	2	-10.32991 Hartree
4	-	2	-1.11631 Hartree
5	-	2	-1.02956 Hartree
6	-	2	-0.66804 Hartree
7	-	2	-0.52067 Hartree
8	-	2	-0.48988 Hartree
9	-	2	-0.44900 Hartree
10	-	2	-0.40836 Hartree
11	-	2	-0.33128 Hartree
12	-	2	-0.29164 Hartree
13	-	0	-0.00077 Hartree
14	-	0	0.06592 Hartree
15	-	0	0.13290 Hartree
16	-	0	0.26135 Hartree
17	-	0	0.26934 Hartree
18	-	0	0.50648 Hartree
19	-	0	0.53226 Hartree
20	-	0	0.67207 Hartree
21	-	0	0.69263 Hartree
22	-	0	0.76042 Hartree
23	-	0	0.83023 Hartree
24	-	0	0.85125 Hartree
25	-	0	0.89901 Hartree
26	-	0	0.94572 Hartree
27	-	0	0.98616 Hartree
28	-	0	1.05624 Hartree
29	-	0	1.11889 Hartree
30	-	0	1.38406 Hartree
31	-	0	1.38999 Hartree
32	-	0	1.46347 Hartree
33	-	0	1.47800 Hartree
34	-	0	1.69026 Hartree
35	-	0	1.72938 Hartree
36	-	0	1.83233 Hartree
37	-	0	1.84108 Hartree
38	-	0	1.84893 Hartree
39	-	0	2.07950 Hartree
40	-	0	2.31662 Hartree
41	-	0	2.34149 Hartree
42	-	0	2.52140 Hartree
43	-	0	2.62973 Hartree
44	-	0	2.70626 Hartree
45	-	0	2.89610 Hartree
46	-	0	2.97967 Hartree
47	-	0	3.72829 Hartree
48	-	0	3.79567 Hartree
49	-	0	4.15608 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.64244
2	O	-0.70750
3	H	0.49559
4	O	-0.58443
5	H	0.15389

Natural Atomic Orbitals

Display Range		- / 49
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996496	-10.329888230 Hartree
2	C1 Val(2s)	0.888464608	-0.173287107 Hartree
3	C1 Ryd(3s)	0.006627760	1.107194301 Hartree
4	C1 Ryd(4s)	0.000294898	3.443551895 Hartree
5	C1 Val(2p)	0.714834185	0.052987690 Hartree
6	C1 Ryd(3p)	0.019333188	0.574037791 Hartree
7	C1 Val(2p)	0.963121881	-0.062942911 Hartree
8	C1 Ryd(3p)	0.002803748	0.679549542 Hartree
9	C1 Val(2p)	0.748861032	-0.144248959 Hartree
10	C1 Ryd(3p)	0.001432998	0.504647659 Hartree
11	C1 Ryd(3d)	0.004907833	2.385606804 Hartree
12	C1 Ryd(3d)	0.002900600	2.122006302 Hartree
13	C1 Ryd(3d)	0.000654291	1.800767306 Hartree
14	C1 Ryd(3d)	0.002717020	2.407850432 Hartree
15	C1 Ryd(3d)	0.000608496	2.182271276 Hartree
16	O2 Cor(1s)	1.999998719	-19.211441721 Hartree
17	O2 Val(2s)	1.701674375	-0.785333104 Hartree
18	O2 Ryd(3s)	0.001454955	1.605768284 Hartree
19	O2 Ryd(4s)	0.000060312	3.609099599 Hartree
20	O2 Val(2p)	1.719665749	-0.354088102 Hartree
21	O2 Ryd(3p)	0.001123957	1.034322733 Hartree
22	O2 Val(2p)	1.464533482	-0.327526535 Hartree
23	O2 Ryd(3p)	0.001610925	1.165578813 Hartree
24	O2 Val(2p)	1.806580432	-0.342595663 Hartree
25	O2 Ryd(3p)	0.000818272	0.914550610 Hartree
26	O2 Ryd(3d)	0.003313852	2.399784033 Hartree
27	O2 Ryd(3d)	0.002643873	1.828393401 Hartree
28	O2 Ryd(3d)	0.000011391	1.765559337 Hartree
29	O2 Ryd(3d)	0.002042784	2.048726923 Hartree
30	O2 Ryd(3d)	0.001968508	2.078526036 Hartree
31	H3 Val(1s)	0.500536440	0.098511995 Hartree
32	H3 Ryd(2s)	0.003872689	0.644475266 Hartree
33	O4 Cor(1s)	1.999998911	-19.154516647 Hartree
34	O4 Val(2s)	1.717488979	-0.691678325 Hartree
35	O4 Ryd(3s)	0.001268109	1.712554634 Hartree
36	O4 Ryd(4s)	0.000049253	3.444221730 Hartree
37	O4 Val(2p)	1.599664530	-0.289096215 Hartree
38	O4 Ryd(3p)	0.000597010	1.191853285 Hartree
39	O4 Val(2p)	1.816829680	-0.271376978 Hartree
40	O4 Ryd(3p)	0.001894200	1.089605840 Hartree
41	O4 Val(2p)	1.431347909	-0.258203199 Hartree
42	O4 Ryd(3p)	0.000443935	0.980914168 Hartree
43	O4 Ryd(3d)	0.004331620	2.154585016 Hartree
44	O4 Ryd(3d)	0.004030988	1.978121898 Hartree
45	O4 Ryd(3d)	0.000274279	1.816265463 Hartree
46	O4 Ryd(3d)	0.004715070	2.322498828 Hartree
47	O4 Ryd(3d)	0.001490772	2.008060057 Hartree
48	H5 Val(1s)	0.843172085	0.018920017 Hartree
49	H5 Ryd(2s)	0.002932918	0.612407836 Hartree

Natural Hybrid Orbitals

Display Range		- / 49
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996496	-10.329888230 Hartree
2	CR(1)O2 s(100.00%)	1.999998719	-19.211441721 Hartree
3	CR(1)O4 s(100.00%)	1.999998911	-19.154516647 Hartree
4	LP(1)O2 s(46.10%)p1.17(53.81%)d0.00(0.09%)	1.979554314	-0.554871679 Hartree
5	LP(2)O2 s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.809393725	-0.344548566 Hartree
6	LP(1)O4 s(59.80%)p0.67(40.15%)d0.00(0.05%)	1.983207288	-0.571751321 Hartree
7	LP(2)O4 s(0.00%)p1.00(99.78%)d0.00(0.22%)	1.838374101	-0.271674374 Hartree
8	BD(1)C1(O2) 1s(27.76%)p2.59(71.98%)d0.01(0.27%)	0.685071680	-0.027266650 Hartree
9	BD(1)O2(C1) 2s(32.93%)p2.03(66.90%)d0.01(0.17%)	1.409149697	-0.460636415 Hartree
10	BD(1)C1(O4) 1s(0.00%)p1.00(99.72%)d0.00(0.28%)	0.750580510	-0.142810947 Hartree
11	BD(1)O4(C1) 4s(0.00%)p1.00(99.70%)d0.00(0.30%)	1.435647431	-0.258632531 Hartree
12	BD(2)C1(O4) 1s(34.86%)p1.86(64.97%)d0.00(0.17%)	0.690673004	0.083998332 Hartree
13	BD(2)O4(C1) 4s(40.21%)p1.48(59.39%)d0.01(0.40%)	1.324507345	-0.404085030 Hartree
14	BD(1)C1(H5) 1s(37.62%)p1.65(62.26%)d0.00(0.11%)	1.199907045	-0.176219212 Hartree
15	BD(1)H5(C1) 5s(100.00%)	0.843060205	0.024838389 Hartree
16	BD(1)O2(H3) 2s(20.93%)p3.77(78.86%)d0.01(0.21%)	1.506373300	-0.448680744 Hartree
17	BD(1)H3(O2) 3s(100.00%)	0.500438801	0.107761753 Hartree
18	RY(1)C1 s(1.76%)p51.93(91.40%)d3.88(6.83%)	0.017314936	0.671752634 Hartree
19	RY(2)C1 s(32.91%)p0.60(19.76%)d1.44(47.33%)	0.008183052	1.576348131 Hartree
20	RY(3)C1 s(0.00%)p1.00(0.30%)d99.99(99.70%)	0.003268411	2.094042644 Hartree
21	RY(4)C1 s(12.21%)p1.89(23.11%)d5.30(64.68%)	0.002065435	2.230483412 Hartree
22	RY(5)C1 s(51.72%)p0.17(8.83%)d0.76(39.45%)	0.000497618	2.531916380 Hartree
23	RY(6)C1 s(86.89%)p0.01(0.97%)d0.14(12.14%)	0.000000146	2.216488204 Hartree
24	RY(7)C1 s(7.50%)p5.32(39.90%)d7.01(52.60%)	0.000000043	1.507684283 Hartree
25	RY(8)C1 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.000000000	1.820119443 Hartree
26	RY(9)C1 s(0.00%)p1.00(99.89%)d0.00(0.11%)	0.000000000	0.511821167 Hartree
27	RY(10)C1 s(6.77%)p2.48(16.81%)d11.29(76.42%)	0.000000660	1.981634199 Hartree
28	RY(1)O2 s(71.67%)p0.36(25.46%)d0.04(2.88%)	0.001697783	1.519745674 Hartree
29	RY(2)O2 s(0.00%)p1.00(91.15%)d0.10(8.85%)	0.000660243	0.962759028 Hartree
30	RY(3)O2 s(16.96%)p4.11(69.66%)d0.79(13.38%)	0.000592667	1.369552549 Hartree
31	RY(4)O2 s(10.24%)p8.17(83.66%)d0.60(6.10%)	0.000069151	1.144990889 Hartree
32	RY(5)O2 s(46.16%)p0.26(12.10%)d0.90(41.74%)	0.000011758	2.720449000 Hartree
33	RY(6)O2 s(39.02%)p0.12(4.85%)d1.44(56.13%)	0.000000016	2.680982186 Hartree
34	RY(7)O2 s(0.00%)p1.00(7.39%)d12.53(92.61%)	0.000000000	1.787516297 Hartree
35	RY(8)O2 s(0.00%)p1.00(1.60%)d61.60(98.40%)	0.000000000	1.760180927 Hartree
36	RY(9)O2 s(9.10%)p0.46(4.17%)d9.53(86.73%)	0.000000216	2.263084638 Hartree
37	RY(10)O2 s(6.90%)p0.08(0.54%)d13.42(92.56%)	0.000000000	2.240242582 Hartree
38	RY(1)H3 s(100.00%)	0.003970329	0.635225508 Hartree
39	RY(1)O4 s(3.97%)p23.86(94.80%)d0.31(1.23%)	0.001949431	1.175826178 Hartree
40	RY(2)O4 s(0.00%)p1.00(95.23%)d0.05(4.77%)	0.000449681	1.006532358 Hartree
41	RY(3)O4 s(32.69%)p1.80(58.93%)d0.26(8.37%)	0.000183433	1.419665791 Hartree
42	RY(4)O4 s(55.74%)p0.35(19.28%)d0.45(24.98%)	0.000102331	2.444806326 Hartree
43	RY(5)O4 s(35.81%)p0.05(1.73%)d1.74(62.46%)	0.000005136	2.429903642 Hartree
44	RY(6)O4 s(57.28%)p0.23(13.24%)d0.51(29.48%)	0.000000149	2.160978360 Hartree
45	RY(7)O4 s(0.00%)p1.00(2.32%)d42.18(97.68%)	0.000000000	1.982709076 Hartree
46	RY(8)O4 s(0.00%)p1.00(2.76%)d35.29(97.24%)	0.000000000	1.786489427 Hartree
47	RY(9)O4 s(12.24%)p0.91(11.19%)d6.25(76.57%)	0.000000008	2.246691557 Hartree
48	RY(10)O4 s(2.24%)p0.68(1.52%)d42.92(96.23%)	0.000000000	2.040866744 Hartree
49	RY(1)H5 s(100.00%)	0.003044798	0.606489464 Hartree

Natural Bond Orbitals

Display Range		- / 49
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999996496	-10.329888230 Hartree
2	CR(1)O2	2	1.999998719	-19.211441721 Hartree
3	CR(1)O4	3	1.999998911	-19.154516647 Hartree
4	LP(1)O2	4	1.979554314	-0.554871679 Hartree
5	LP(2)O2	5	1.809393725	-0.344548566 Hartree
6	LP(1)O4	6	1.983207288	-0.571751321 Hartree
7	LP(2)O4	7	1.838374101	-0.271674374 Hartree
8	BD(1)C1-O2	8, 9	1.997141455	-0.840272331 Hartree
9	BD(1)C1-O4	10, 11	1.999339757	-0.395897080 Hartree
10	BD(2)C1-O4	12, 13	1.999208085	-0.932711604 Hartree
11	BD(1)C1-H5	14, 15	1.983330157	-0.552712247 Hartree
12	BD(1)O2-H3	16, 17	1.988651286	-0.715190429 Hartree
13	BD*(1)C1-O2		0.097079922	0.352369267 Hartree
14	BD*(1)C1-O4		0.186888184	-0.005546397 Hartree
15	BD*(2)C1-O4		0.015972265	0.612624906 Hartree
16	BD*(1)C1-H5		0.059637094	0.401331424 Hartree
17	BD*(1)O2-H3		0.018160814	0.374271438 Hartree
18	RY(1)C1	18	0.017314936	0.671752634 Hartree
19	RY(2)C1	19	0.008183052	1.576348131 Hartree
20	RY(3)C1	20	0.003268411	2.094042644 Hartree
21	RY(4)C1	21	0.002065435	2.230483412 Hartree
22	RY(5)C1	22	0.000497618	2.531916380 Hartree
23	RY(6)C1	23	0.000000146	2.216488204 Hartree
24	RY(7)C1	24	0.000000043	1.507684283 Hartree
25	RY(8)C1	25	0.000000000	1.820119443 Hartree
26	RY(9)C1	26	0.000000000	0.511821167 Hartree
27	RY(10)C1	27	0.000000660	1.981634199 Hartree
28	RY(1)O2	28	0.001697783	1.519745674 Hartree
29	RY(2)O2	29	0.000660243	0.962759028 Hartree
30	RY(3)O2	30	0.000592667	1.369552549 Hartree
31	RY(4)O2	31	0.000069151	1.144990889 Hartree
32	RY(5)O2	32	0.000011758	2.720449000 Hartree
33	RY(6)O2	33	0.000000016	2.680982186 Hartree
34	RY(7)O2	34	0.000000000	1.787516297 Hartree
35	RY(8)O2	35	0.000000000	1.760180927 Hartree
36	RY(9)O2	36	0.000000216	2.263084638 Hartree
37	RY(10)O2	37	0.000000000	2.240242582 Hartree
38	RY(1)H3	38	0.003970329	0.635225508 Hartree
39	RY(1)O4	39	0.001949431	1.175826178 Hartree
40	RY(2)O4	40	0.000449681	1.006532358 Hartree
41	RY(3)O4	41	0.000183433	1.419665791 Hartree
42	RY(4)O4	42	0.000102331	2.444806326 Hartree
43	RY(5)O4	43	0.000005136	2.429903642 Hartree
44	RY(6)O4	44	0.000000149	2.160978360 Hartree
45	RY(7)O4	45	0.000000000	1.982709076 Hartree
46	RY(8)O4	46	0.000000000	1.786489427 Hartree
47	RY(9)O4	47	0.000000008	2.246691557 Hartree
48	RY(10)O4	48	0.000000000	2.040866744 Hartree
49	RY(1)H5	49	0.003044798	0.606489464 Hartree

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