thiophanate_CONF31_gas

Title:	thiophanate_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396572
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
thiophanate_CONF31_gas
S	-0.127384	-0.380240	2.463194
S	-0.205406	-0.800126	-2.580762
O	3.046477	2.546388	0.463131
O	-3.449718	2.175492	-0.765539
O	3.104656	0.574078	-0.617038
O	-3.367908	0.327354	0.513336
N	1.271630	-1.170661	0.338332
N	-1.479811	-1.412618	-0.325531
N	1.655704	0.968799	1.114783
N	-2.060319	0.570731	-1.353614
C	0.648194	-2.433714	0.276623
C	-0.690470	-2.556065	-0.092203
C	1.398375	-3.571146	0.523908
C	-1.267600	-3.812007	-0.174866
C	0.820021	-4.827505	0.428070
C	-0.516480	-4.947662	0.086321
C	0.972123	-0.231129	1.236403
C	-1.284219	-0.577257	-1.347339
C	2.654441	1.300786	0.234432
C	-3.000330	0.971905	-0.438000
C	4.113462	3.063132	-0.341748
C	-4.402872	2.782904	0.115527
C	5.470978	2.604032	0.142749
C	-3.744880	3.395160	1.332674
H	2.437217	-3.463987	0.806464
H	-2.307483	-3.893443	-0.461891
H	1.931030	-0.936102	-0.398629
H	-2.135575	-1.136564	0.400899
H	1.413575	-5.709074	0.628523
H	-0.975336	-5.924248	0.012949
H	1.385811	1.652270	1.805993
H	-1.865684	1.179885	-2.133862
H	4.016392	4.144035	-0.251408
H	3.957631	2.794495	-1.387452
H	-5.163327	2.055821	0.403864
H	-4.881113	3.548615	-0.493515
H	6.247168	3.104183	-0.437080
H	5.624961	2.857514	1.191364
H	5.604001	1.531155	0.016881
H	-3.282646	2.640333	1.966576
H	-2.989039	4.126854	1.048311
H	-4.499503	3.911210	1.927083

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.654136
S2	C18	1.653735
O3	C19	1.325715
O3	C21	1.432938
O4	C20	1.325841
O4	C22	1.433084
O5	C19	1.206565
O6	C20	1.206482
N7	H27	1.016335
N7	C11	1.409888
N7	C17	1.333775
N8	C12	1.408890
N8	C18	1.334232
N8	H28	1.016825
N9	C19	1.372118
N9	C17	1.386327
N9	H31	1.008834
N10	H32	1.008830
N10	C20	1.372192
N10	C18	1.385730
C11	C13	1.384801
C11	C12	1.393924
C12	C14	1.384667
C13	H25	1.081903
C13	C15	1.386404
C14	H26	1.081837
C14	C16	1.386403
C15	H29	1.081504
C15	C16	1.384726
C16	H30	1.081505
C21	H33	1.089007
C21	H34	1.090846
C21	C23	1.512733
C22	H35	1.090908
C22	H36	1.089018
C22	C24	1.513029
C23	H39	1.088395
C23	H38	1.089751
C23	H37	1.090332
C24	H40	1.088695
C24	H42	1.090452
C24	H41	1.089740

Total SCF energy

	Value	Units
Total Energy	-1860.83449264	Eh
Nuclear Repulsion	2474.85156396	Eh
Electronic Energy	-4335.68605660	Eh
One Electron Energy	-7474.91744086	Eh
Two Electron Energy	3139.23138427	Eh
Potential Energy	-3716.03734647	Eh
Kinetic Energy	1855.20285384	Eh
Virial Ratio	2.00303559
Dispersion correction	-0.021970593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.75099	-4.55618	0.19481
y	14.38246	-12.98034	1.40212
z	3.66648	-3.54236	0.12411
μ [Debye]			3.61195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83449264	Eh
Final Single Point Energy	-1860.85646323
Nuclear Repulsion	2474.85156396	Eh
Dispersion correction	-0.021970593	Eh

Report data

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