thiophanate_CONF177_gas

Title:	thiophanate_CONF177_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396587
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_CONF177_gas
S	2.015343	-1.557976	-2.968054
S	-2.226584	-1.520538	2.887228
O	2.405024	2.784899	-1.085903
O	-2.638652	2.666155	0.687950
O	1.568484	1.405593	0.480890
O	-1.481299	1.277812	-0.643586
N	1.295764	-1.118930	-0.431372
N	-1.260200	-1.196621	0.410754
N	2.191679	0.655056	-1.596386
N	-2.383260	0.580502	1.348963
C	0.723086	-2.385608	-0.201426
C	-0.578334	-2.422480	0.305918
C	1.423101	-3.564846	-0.408531
C	-1.163608	-3.641118	0.621804
C	0.831489	-4.776235	-0.098257
C	-0.455052	-4.812302	0.421224
C	1.809674	-0.680505	-1.588642
C	-1.922704	-0.725888	1.475512
C	2.012103	1.606034	-0.625938
C	-2.106461	1.496941	0.367780
C	2.330803	3.905234	-0.197862
C	-2.435714	3.751873	-0.223679
C	3.514455	3.971105	0.741619
C	-3.185014	4.945741	0.315861
H	2.426584	-3.525596	-0.805668
H	-2.168640	-3.665783	1.014680
H	1.211180	-0.433348	0.314737
H	-1.125139	-0.542470	-0.355930
H	1.379990	-5.694663	-0.256833
H	-0.915504	-5.760009	0.665274
H	2.568712	0.953714	-2.483518
H	-2.895390	0.898527	2.158306
H	1.390933	3.883095	0.356469
H	2.313955	4.770470	-0.859060
H	-2.795148	3.476016	-1.216887
H	-1.366757	3.962165	-0.307428
H	4.455472	3.981861	0.192436
H	3.460476	4.889917	1.326115
H	3.524234	3.135281	1.438866
H	-3.038977	5.795125	-0.350706
H	-4.255227	4.751671	0.378458
H	-2.828578	5.231497	1.304860

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	1.647736
S2	C18	1.648258
O3	C21	1.431529
O3	C19	1.325020
O4	C20	1.323933
O4	C22	1.432143
O5	C19	1.209150
O6	C20	1.209010
N7	C11	1.409010
N7	H27	1.016787
N7	C17	1.339998
N8	H28	1.016838
N8	C12	1.406649
N8	C18	1.339482
N9	H31	1.009135
N9	C17	1.389140
N9	C19	1.370539
N10	H32	1.009184
N10	C18	1.390964
N10	C20	1.370839
C11	C13	1.386909
C11	C12	1.397302
C12	C14	1.388311
C13	C15	1.383379
C13	H25	1.079924
C14	C16	1.383458
C14	H26	1.079374
C15	H29	1.081439
C15	C16	1.387930
C16	H30	1.081538
C21	H34	1.089082
C21	C23	1.512612
C21	H33	1.091388
C22	C24	1.509263
C22	H36	1.092660
C22	H35	1.091674
C23	H37	1.089601
C23	H39	1.088509
C23	H38	1.090305
C24	H42	1.089414
C24	H41	1.089467
C24	H40	1.089537

Total SCF energy

	Value	Units
Total Energy	-1860.83395562	Eh
Nuclear Repulsion	2451.30500254	Eh
Electronic Energy	-4312.13895816	Eh
One Electron Energy	-7426.90594145	Eh
Two Electron Energy	3114.76698329	Eh
Potential Energy	-3716.01105291	Eh
Kinetic Energy	1855.17709729	Eh
Virial Ratio	2.00304923
Dispersion correction	-0.021508636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.27895	-1.24931	0.02964
y	24.57758	-21.89970	2.67788
z	2.43835	-2.42396	0.01439
μ [Debye]			6.80714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83395562	Eh
Final Single Point Energy	-1860.85546426
Nuclear Repulsion	2451.30500254	Eh
Dispersion correction	-0.021508636	Eh

Report data

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