thiophanate_CONF156_gas

Title:	thiophanate_CONF156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396595
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_CONF156_gas
S	0.298209	-0.919572	-2.546223
S	-3.619215	-1.900576	0.264690
O	2.527851	2.747508	-0.563520
O	-2.269545	2.639451	0.353676
O	2.833800	0.951003	0.750665
O	-0.450311	1.361134	0.663801
N	1.543888	-1.228945	-0.222719
N	-1.033820	-1.263739	0.665604
N	1.847368	0.789678	-1.314352
N	-2.549616	0.457446	0.502941
C	0.911249	-2.473655	0.019510
C	-0.411339	-2.501539	0.485580
C	1.616992	-3.649699	-0.154493
C	-0.999609	-3.726250	0.775104
C	1.022077	-4.869487	0.125570
C	-0.282156	-4.897737	0.588932
C	1.272249	-0.469899	-1.297071
C	-2.315017	-0.919141	0.488499
C	2.437336	1.457191	-0.270240
C	-1.646905	1.483252	0.517113
C	3.099957	3.602392	0.431949
C	-1.466216	3.826475	0.331974
C	3.041299	5.016047	-0.094264
C	-1.095768	4.302659	1.719507
H	2.630951	-3.600379	-0.527949
H	-2.012374	-3.762214	1.142355
H	2.186180	-0.859385	0.470569
H	-0.392321	-0.479132	0.745224
H	1.573435	-5.788165	-0.020620
H	-0.756068	-5.843092	0.816474
H	1.575748	1.331116	-2.120760
H	-3.522230	0.689695	0.365239
H	4.129700	3.299843	0.633624
H	2.539354	3.506054	1.364026
H	-2.090578	4.561020	-0.174095
H	-0.574961	3.663418	-0.276683
H	3.607358	5.125391	-1.018807
H	2.015102	5.332991	-0.280898
H	3.470707	5.695003	0.641735
H	-1.980747	4.461618	2.335050
H	-0.436884	3.600973	2.228203
H	-0.571555	5.256150	1.642626

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	1.646615
S2	C18	1.647494
O3	C19	1.326320
O3	C21	1.431464
O4	C20	1.323325
O4	C22	1.433469
O5	C19	1.206506
O6	C20	1.211721
N7	C17	1.343194
N7	H27	1.014772
N7	C11	1.417113
N8	H28	1.016597
N8	C18	1.338499
N8	C12	1.397154
N9	H31	1.008576
N9	C17	1.384772
N9	C19	1.372518
N10	H32	1.009396
N10	C18	1.396509
N10	C20	1.366516
C11	C13	1.382545
C11	C12	1.402583
C12	C14	1.389173
C13	H25	1.081672
C13	C15	1.385728
C14	H26	1.077896
C14	C16	1.386283
C15	H29	1.081359
C15	C16	1.384387
C16	H30	1.081695
C21	C23	1.509557
C21	H34	1.091936
C21	H33	1.092053
C22	H36	1.091506
C22	H35	1.088802
C22	C24	1.513020
C23	H39	1.089526
C23	H37	1.089568
C23	H38	1.090122
C24	H42	1.090805
C24	H40	1.089655
C24	H41	1.088698

Total SCF energy

	Value	Units
Total Energy	-1860.83278704	Eh
Nuclear Repulsion	2511.65151538	Eh
Electronic Energy	-4372.48430242	Eh
One Electron Energy	-7547.78789078	Eh
Two Electron Energy	3175.30358836	Eh
Potential Energy	-3716.00971967	Eh
Kinetic Energy	1855.17693262	Eh
Virial Ratio	2.00304869
Dispersion correction	-0.023995729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.50798	-9.19921	1.30878
y	24.95010	-22.44134	2.50876
z	7.87214	-6.94514	0.92699
μ [Debye]			7.56845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83278704	Eh
Final Single Point Energy	-1860.85678277
Nuclear Repulsion	2511.65151538	Eh
Dispersion correction	-0.023995729	Eh

Report data

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