thiophanate_CONF150_gas

Title:	thiophanate_CONF150_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467385
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H17N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
thiophanate_CONF150_gas
S	0.960856	2.852785	-0.417448
S	-1.238241	-3.180054	-0.080466
O	1.819011	-0.252767	-1.222623
O	2.699790	-1.292935	1.814061
O	0.817216	0.062300	-3.202546
O	0.945671	-0.003940	2.362582
N	-1.361566	1.838598	0.280460
N	-1.292666	-0.767150	1.093710
N	-0.270685	0.574457	-1.259498
N	0.681990	-1.941583	1.172845
C	-2.523433	1.067085	0.201856
C	-2.500171	-0.286823	0.575267
C	-3.734518	1.631649	-0.181701
C	-3.658464	-1.047526	0.515405
C	-4.894654	0.875035	-0.223444
C	-4.851772	-0.469302	0.110122
C	-0.229276	1.637361	-0.525559
C	-0.641526	-1.879620	0.755451
C	0.784348	0.168480	-2.000680
C	1.408813	-0.974519	1.816101
C	3.011775	-0.613975	-1.886917
C	3.587492	-0.329221	2.392332
C	3.787940	0.588409	-2.394876
C	3.893734	0.816757	1.452889
H	-3.750505	2.672535	-0.480737
H	-3.620872	-2.088981	0.796598
H	-1.460815	2.794503	0.577812
H	-0.725419	-0.043891	1.534154
H	-5.824688	1.332261	-0.536643
H	-5.749284	-1.072529	0.067540
H	1.183752	-2.714579	0.765181
H	2.809283	-1.309019	-2.706544
H	3.598443	-1.150109	-1.136743
H	4.489104	-0.898477	2.621745
H	3.174901	0.039818	3.332960
H	4.776969	0.276750	-2.738861
H	3.271509	1.066163	-3.224382
H	3.908447	1.333365	-1.608734
H	4.562804	1.516760	1.956916
H	4.399145	0.464669	0.554311
H	2.999711	1.363388	1.146603

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
S1	C17	1.704511
S2	C18	1.657092
O3	C21	1.412248
O3	C19	1.361378
O4	C22	1.432186
O4	C20	1.329667
O5	C19	1.206995
O6	C20	1.206302
N7	H27	1.005994
N7	C11	1.396906
N7	C17	1.404366
N8	C18	1.332663
N8	H28	1.019247
N8	C12	1.399130
N9	C19	1.351763
N9	C17	1.292341
N10	C18	1.389155
N10	H31	1.007709
N10	C20	1.370132
C11	C13	1.390171
C11	C12	1.404651
C12	C14	1.387045
C13	C15	1.385685
C13	H25	1.083107
C14	C16	1.386572
C14	H26	1.079403
C15	H29	1.082641
C15	C16	1.385766
C16	H30	1.082231
C21	H32	1.093562
C21	H33	1.092877
C21	C23	1.518612
C22	H35	1.091422
C22	H34	1.090682
C22	C24	1.513143
C23	H38	1.089725
C23	H37	1.087672
C23	H36	1.092536
C24	H40	1.089426
C24	H41	1.091739
C24	H39	1.091651

Total SCF energy

	Value	Units
Total Energy	-1860.28033935	Eh
Nuclear Repulsion	2572.17592078	Eh
Electronic Energy	-4432.45626013	Eh
One Electron Energy	-7693.56106785	Eh
Two Electron Energy	3261.10480772	Eh
Potential Energy	-3714.98660303	Eh
Kinetic Energy	1854.70626368	Eh
Virial Ratio	2.00300537

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.03337	-16.56033	0.47304
y	4.23762	-5.32950	-1.09188
z	0.60946	1.68574	2.29519
μ [Debye]			6.57136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.28033935	Eh
Dispersion correction	-0.02685896	Eh
Final Single Point Energy	-1860.30719832	Eh
Nuclear Repulsion	2572.17592078	Eh

Report data

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