thiophanate_CONF193_octanol

Title:	thiophanate_CONF193_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396520
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_CONF193_octanol
S	-0.594793	-0.891929	-2.657149
S	0.595563	-0.891447	2.657855
O	1.692568	2.750528	-0.641831
O	-1.694033	2.750423	0.644203
O	2.568025	0.834947	0.141403
O	-2.566275	0.834731	-0.142435
N	1.175455	-1.319244	-0.729703
N	-1.173002	-1.319445	0.729018
N	0.987351	0.853543	-1.516820
N	-0.986781	0.853303	1.516959
C	0.583618	-2.557788	-0.388411
C	-0.580174	-2.557896	0.388937
C	1.167877	-3.754752	-0.758332
C	-1.162649	-3.755000	0.761182
C	0.586039	-4.956341	-0.372558
C	-0.578882	-4.956479	0.377966
C	0.588997	-0.463697	-1.572240
C	-0.587698	-0.463700	1.572161
C	1.822685	1.441148	-0.593087
C	-1.822234	1.440924	0.593366
C	2.468404	3.545805	0.276864
C	-2.470444	3.546162	-0.273572
C	1.859152	3.577900	1.658356
C	-1.860399	3.581592	-1.654651
H	2.071285	-3.745857	-1.354342
H	-2.065962	-3.746277	1.357341
H	1.906045	-0.965719	-0.116379
H	-1.902859	-0.966223	0.114632
H	1.044298	-5.891415	-0.666492
H	-1.035573	-5.891657	0.673985
H	0.478002	1.467478	-2.139659
H	-0.478339	1.467188	2.140588
H	2.465465	4.539148	-0.167153
H	3.499156	3.190199	0.298155
H	-2.469247	4.538730	0.172216
H	-3.500671	3.189081	-0.296166
H	2.439623	4.263471	2.276869
H	0.833321	3.945470	1.633508
H	1.874921	2.604137	2.146452
H	-2.441595	4.267277	-2.272363
H	-0.835143	3.950695	-1.628573
H	-1.874418	2.608612	-2.144382

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	1.661857
S2	C18	1.661868
O3	C19	1.316732
O3	C21	1.441661
O4	C22	1.441640
O4	C20	1.316741
O5	C19	1.209333
O6	C20	1.209326
N7	C11	1.414476
N7	C17	1.336324
N7	H27	1.017304
N8	C18	1.336327
N8	H28	1.017314
N8	C12	1.414518
N9	H31	1.012068
N9	C19	1.377078
N9	C17	1.377272
N10	H32	1.012068
N10	C20	1.377064
N10	C18	1.377248
C11	C13	1.382361
C11	C12	1.399529
C12	C14	1.382354
C13	H25	1.082337
C13	C15	1.389667
C14	H26	1.082338
C14	C16	1.389673
C15	H29	1.082018
C15	C16	1.385759
C16	H30	1.082013
C21	H34	1.090577
C21	H33	1.088067
C21	C23	1.510211
C22	H35	1.088081
C22	H36	1.090589
C22	C24	1.510228
C23	H39	1.089358
C23	H38	1.089979
C23	H37	1.090648
C24	H42	1.089368
C24	H41	1.089985
C24	H40	1.090652

Solvation input


CPCM Dielectric	-0.03906365Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1860.85986420	Eh
Nuclear Repulsion	2613.83028057	Eh
Electronic Energy	-4474.69014477	Eh
One Electron Energy	-7752.39288280	Eh
Two Electron Energy	3277.70273803	Eh
Potential Energy	-3715.96969888	Eh
Kinetic Energy	1855.10983468	Eh
Virial Ratio	2.00309956
Dispersion correction	-0.028517833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00369	0.00376	0.00007
y	18.38758	-15.62899	2.75859
z	0.01476	-0.01282	0.00194
μ [Debye]			7.01177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.8598642	Eh
Final Single Point Energy	-1860.88838203
CPCM Dielectric	-0.03906365	Eh
Nuclear Repulsion	2613.83028057	Eh
Dispersion correction	-0.028517833	Eh

Report data

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