thiophanate_CONF94_gas

Title:	thiophanate_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396557
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_CONF94_gas
S	-0.003880	-0.358030	2.385429
S	-0.153843	-0.601264	-2.558536
O	3.418744	2.276227	0.367326
O	-3.500053	2.232467	-0.682707
O	3.324734	0.287706	-0.670376
O	-3.431557	0.310391	0.479679
N	1.328647	-1.267332	0.264674
N	-1.469318	-1.323932	-0.356967
N	1.884512	0.835769	1.028746
N	-2.036425	0.701934	-1.296600
C	0.613340	-2.478955	0.190106
C	-0.733391	-2.509044	-0.168125
C	1.289962	-3.668779	0.407691
C	-1.388118	-3.726356	-0.270437
C	0.633869	-4.883857	0.292745
C	-0.710040	-4.912407	-0.040252
C	1.103996	-0.303531	1.158494
C	-1.253868	-0.442688	-1.334270
C	2.920848	1.065828	0.158380
C	-3.032566	1.023076	-0.409249
C	4.518285	2.675061	-0.461643
C	-4.518648	2.752386	0.182244
C	4.902512	4.079386	-0.066349
C	-3.952777	3.287208	1.479862
H	2.335581	-3.633208	0.683221
H	-2.433860	-3.735700	-0.547847
H	2.014561	-1.088851	-0.463774
H	-2.153957	-1.083800	0.355207
H	1.172165	-5.804613	0.471732
H	-1.231468	-5.855585	-0.130381
H	1.669074	1.547334	1.710574
H	-1.823790	1.358038	-2.032802
H	4.224150	2.627619	-1.512048
H	5.352905	1.984776	-0.322569
H	-5.276238	1.989794	0.369619
H	-4.979078	3.550790	-0.397800
H	5.741879	4.408357	-0.678278
H	4.082307	4.779125	-0.222249
H	5.209293	4.133820	0.977495
H	-3.516553	2.498265	2.089737
H	-3.196204	4.050305	1.298378
H	-4.755919	3.746879	2.057122

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	1.654004
S2	C18	1.653490
O3	C19	1.325377
O3	C21	1.433614
O4	C20	1.325123
O4	C22	1.433873
O5	C19	1.206414
O6	C20	1.207190
N7	H27	1.016351
N7	C11	1.408991
N7	C17	1.333527
N8	C12	1.407743
N8	C18	1.333466
N8	H28	1.016654
N9	C19	1.372755
N9	C17	1.387099
N9	H31	1.008775
N10	H32	1.008801
N10	C20	1.372159
N10	C18	1.387074
C11	C13	1.385944
C11	C12	1.393886
C12	C14	1.385996
C13	H25	1.081897
C13	C15	1.385671
C14	H26	1.081952
C14	C16	1.385457
C15	H29	1.081476
C15	C16	1.384844
C16	H30	1.081478
C21	H34	1.091982
C21	H33	1.091841
C21	C23	1.508647
C22	H35	1.091146
C22	H36	1.088988
C22	C24	1.513293
C23	H38	1.089346
C23	H39	1.089352
C23	H37	1.089594
C24	H40	1.088425
C24	H42	1.090671
C24	H41	1.089796

Total SCF energy

	Value	Units
Total Energy	-1860.83495582	Eh
Nuclear Repulsion	2458.59434674	Eh
Electronic Energy	-4319.42930257	Eh
One Electron Energy	-7442.42094358	Eh
Two Electron Energy	3122.99164101	Eh
Potential Energy	-3716.02972416	Eh
Kinetic Energy	1855.19476834	Eh
Virial Ratio	2.00304021
Dispersion correction	-0.021451804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.51206	-2.39385	0.11821
y	16.65987	-15.29998	1.35989
z	3.54090	-3.43117	0.10972
μ [Debye]			3.48079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83495582	Eh
Final Single Point Energy	-1860.85640763
Nuclear Repulsion	2458.59434674	Eh
Dispersion correction	-0.021451804	Eh

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