thiophanate_CONF19_water

Title:	thiophanate_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396477
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_CONF19_water
S	0.431629	-0.564511	2.371124
S	-3.285347	-1.908630	0.952672
O	2.706384	2.807297	-0.072587
O	-2.363946	2.595986	-0.161408
O	2.704648	0.909619	-1.278370
O	-0.687096	1.321899	-0.949108
N	1.568026	-1.147186	0.044502
N	-1.130570	-1.308350	-0.522083
N	1.934702	0.976455	0.880605
N	-2.572097	0.410491	-0.005172
C	0.941053	-2.412978	-0.032431
C	-0.425273	-2.504770	-0.322015
C	1.703696	-3.562188	0.101493
C	-1.009677	-3.756327	-0.459514
C	1.112318	-4.809770	-0.027039
C	-0.243436	-4.902053	-0.303356
C	1.342780	-0.261393	1.018460
C	-2.252190	-0.930422	0.102916
C	2.470399	1.524519	-0.260249
C	-1.770948	1.448200	-0.416170
C	3.185769	3.581074	-1.191010
C	-1.643744	3.814718	-0.440905
C	2.067481	3.967066	-2.130075
C	-0.689656	4.161178	0.675664
H	2.760410	-3.474740	0.317297
H	-2.057776	-3.834677	-0.705234
H	2.181154	-0.876410	-0.718464
H	-0.591917	-0.552810	-0.939076
H	1.710385	-5.703717	0.085690
H	-0.710139	-5.871440	-0.415753
H	1.738021	1.613878	1.642145
H	-3.447069	0.660898	0.437401
H	3.978355	3.038338	-1.706337
H	3.628072	4.463111	-0.733214
H	-2.422730	4.568416	-0.532439
H	-1.135341	3.738332	-1.402501
H	2.477522	4.600383	-2.917319
H	1.605536	3.103445	-2.607151
H	1.294961	4.538948	-1.615724
H	-0.240081	5.132417	0.467881
H	-1.208547	4.232887	1.631432
H	0.117651	3.437091	0.772219

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	1.658848
S2	C18	1.657223
O3	C19	1.317735
O3	C21	1.442016
O4	C22	1.442954
O4	C20	1.316800
O5	C19	1.212248
O6	C20	1.214376
N7	H27	1.015560
N7	C11	1.414653
N7	C17	1.335649
N8	C12	1.403172
N8	H28	1.017286
N8	C18	1.338464
N9	C19	1.374370
N9	C17	1.379001
N9	H31	1.012391
N10	H32	1.012003
N10	C18	1.382777
N10	C20	1.373899
C11	C13	1.385729
C11	C12	1.399690
C12	C14	1.388103
C13	H25	1.082064
C13	C15	1.386618
C14	H26	1.079365
C14	C16	1.387155
C15	H29	1.081450
C15	C16	1.386700
C16	H30	1.081737
C21	H34	1.087749
C21	H33	1.090099
C21	C23	1.510431
C22	H36	1.090401
C22	H35	1.087777
C22	C24	1.508988
C23	H39	1.090134
C23	H37	1.090402
C23	H38	1.089420
C24	H40	1.090228
C24	H41	1.089900
C24	H42	1.088747

Solvation input


CPCM Dielectric	-0.04547183Eh
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	-1860.85583539	Eh
Nuclear Repulsion	2550.41161321	Eh
Electronic Energy	-4411.26744860	Eh
One Electron Energy	-7625.98708336	Eh
Two Electron Energy	3214.71963476	Eh
Potential Energy	-3715.95021431	Eh
Kinetic Energy	1855.09437892	Eh
Virial Ratio	2.00310575
Dispersion correction	-0.025980114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.70633	-6.81909	1.88724
y	21.80525	-18.52874	3.27651
z	-9.40666	7.35915	-2.04751
μ [Debye]			10.92959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.85583539	Eh
Final Single Point Energy	-1860.8818155
CPCM Dielectric	-0.04547183	Eh
Nuclear Repulsion	2550.41161321	Eh
Dispersion correction	-0.025980114	Eh

Report data

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