thiophanate_CONF195_water

Title:	thiophanate_CONF195_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396473
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_CONF195_water
S	-0.318306	-0.937789	-2.761429
S	0.233005	-0.974830	2.795230
O	2.013142	2.753906	-0.881615
O	-1.718581	2.809347	0.706076
O	2.339906	0.948893	0.418454
O	-2.415414	0.961016	-0.364123
N	1.169324	-1.278525	-0.594123
N	-1.297570	-1.275527	0.651928
N	1.205365	0.824593	-1.570253
N	-1.194492	0.848730	1.572224
C	0.539363	-2.516604	-0.319043
C	-0.691980	-2.516476	0.341240
C	1.143140	-3.713681	-0.657332
C	-1.324155	-3.712464	0.627657
C	0.511351	-4.914420	-0.358439
C	-0.722259	-4.913622	0.273555
C	0.732542	-0.469005	-1.561903
C	-0.803018	-0.471308	1.597288
C	1.895211	1.478106	-0.576395
C	-1.831389	1.508409	0.545497
C	2.625672	3.635162	0.081940
C	-2.311029	3.669388	-0.290349
C	1.648542	4.070972	1.144961
C	-1.503780	3.724577	-1.565100
H	2.099768	-3.707093	-1.162500
H	-2.281738	-3.705493	1.131039
H	1.760539	-0.881606	0.132272
H	-1.900455	-0.862994	-0.056181
H	0.983446	-5.849230	-0.628948
H	-1.217891	-5.847997	0.500067
H	0.848961	1.390396	-2.330002
H	-0.778811	1.418472	2.298088
H	2.957893	4.484978	-0.509375
H	3.507632	3.161288	0.511806
H	-2.334924	4.644578	0.190070
H	-3.340228	3.360962	-0.476087
H	2.149581	4.777322	1.807518
H	0.788335	4.580353	0.711450
H	1.295885	3.239542	1.754279
H	-0.476827	4.032374	-1.372753
H	-1.493320	2.777013	-2.101543
H	-1.952852	4.469982	-2.222177

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	1.662198
S2	C18	1.661909
O3	C21	1.442305
O3	C19	1.317092
O4	C22	1.443443
O4	C20	1.315656
O5	C19	1.211423
O6	C20	1.211665
N7	H27	1.017217
N7	C11	1.416107
N7	C17	1.335178
N8	C18	1.336060
N8	H28	1.017385
N8	C12	1.415352
N9	H31	1.012114
N9	C17	1.377326
N9	C19	1.375035
N10	C18	1.377091
N10	H32	1.012065
N10	C20	1.376584
C11	C13	1.382743
C11	C12	1.397204
C12	C14	1.382775
C13	H25	1.081839
C13	C15	1.389341
C14	H26	1.081854
C14	C16	1.389405
C15	H29	1.081628
C15	C16	1.386077
C16	H30	1.081673
C21	H34	1.089585
C21	H33	1.087295
C21	C23	1.508220
C22	H35	1.087368
C22	C24	1.509863
C22	H36	1.090356
C23	H37	1.090391
C23	H38	1.089659
C23	H39	1.089455
C24	H40	1.089206
C24	H41	1.088925
C24	H42	1.090433

Solvation input


CPCM Dielectric	-0.04750330Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1860.85477684	Eh
Nuclear Repulsion	2596.05406221	Eh
Electronic Energy	-4456.90883905	Eh
One Electron Energy	-7716.87674277	Eh
Two Electron Energy	3259.96790372	Eh
Potential Energy	-3715.96515537	Eh
Kinetic Energy	1855.11037852	Eh
Virial Ratio	2.00309653
Dispersion correction	-0.027984914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.64397	-0.47352	0.17045
y	20.05030	-17.04015	3.01016
z	-1.23519	1.08180	-0.15339
μ [Debye]			7.67337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.85477684	Eh
Final Single Point Energy	-1860.88276176
CPCM Dielectric	-0.0475033	Eh
Nuclear Repulsion	2596.05406221	Eh
Dispersion correction	-0.027984914	Eh

Report data

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