thiophanate_CONF33_water

Title:	thiophanate_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396468
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_CONF33_water
S	3.406645	-1.981628	-0.258537
S	0.368807	-0.764250	2.350699
O	2.273713	2.594092	-0.707629
O	-2.620927	2.717847	1.136864
O	0.407211	1.372752	-0.988926
O	-3.014356	0.933746	-0.174578
N	0.908455	-1.275065	-0.920362
N	-1.469828	-1.183777	0.482942
N	2.476066	0.403296	-0.763027
N	-1.537093	0.852429	1.576945
C	0.281408	-2.489669	-0.603612
C	-0.919963	-2.433106	0.111865
C	0.768993	-3.721039	-1.019806
C	-1.621102	-3.595739	0.390173
C	0.070791	-4.881848	-0.720198
C	-1.125005	-4.823678	-0.019954
C	2.177427	-0.942772	-0.657151
C	-0.936718	-0.375400	1.402424
C	1.607502	1.465776	-0.828701
C	-2.447561	1.469404	0.753431
C	1.532526	3.832529	-0.699205
C	-3.468750	3.563868	0.332942
C	0.954658	4.132074	0.662879
C	-2.755936	4.064357	-0.900088
H	1.682486	-3.770779	-1.592811
H	-2.552385	-3.534123	0.937904
H	0.280012	-0.491915	-1.084393
H	-2.309337	-0.877646	0.000993
H	0.459892	-5.834867	-1.052747
H	-1.672132	-5.728827	0.206083
H	3.451887	0.620025	-0.606049
H	-1.100892	1.427193	2.286625
H	0.762707	3.812369	-1.471346
H	2.268656	4.582800	-0.979777
H	-3.723189	4.388392	0.995046
H	-4.390760	3.038109	0.083514
H	0.195062	3.410880	0.961788
H	1.731977	4.155985	1.426776
H	0.485653	5.116133	0.636246
H	-1.822981	4.566802	-0.643035
H	-2.540211	3.266513	-1.609543
H	-3.395400	4.790289	-1.403002

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	1.658039
S2	C18	1.659767
O3	C21	1.443314
O3	C19	1.315900
O4	C22	1.442514
O4	C20	1.317455
O5	C19	1.214506
O6	C20	1.212183
N7	H27	1.017433
N7	C17	1.337905
N7	C11	1.403133
N8	C18	1.335338
N8	H28	1.015267
N8	C12	1.414522
N9	H31	1.011850
N9	C17	1.382857
N9	C19	1.373892
N10	C18	1.377850
N10	C20	1.373967
N10	H32	1.012063
C11	C13	1.388247
C11	C12	1.399428
C12	C14	1.385917
C13	H25	1.079481
C13	C15	1.387346
C14	H26	1.082171
C14	C16	1.386416
C15	C16	1.386958
C15	H29	1.081773
C16	H30	1.081543
C21	C23	1.509613
C21	H33	1.090518
C21	H34	1.087895
C22	H35	1.087640
C22	C24	1.509621
C22	H36	1.090293
C23	H37	1.089244
C23	H39	1.090434
C23	H38	1.090108
C24	H40	1.090382
C24	H41	1.089228
C24	H42	1.090327

Solvation input


CPCM Dielectric	-0.04555990Eh
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	-1860.85585792	Eh
Nuclear Repulsion	2541.17246318	Eh
Electronic Energy	-4402.02832110	Eh
One Electron Energy	-7607.59338534	Eh
Two Electron Energy	3205.56506424	Eh
Potential Energy	-3715.94732758	Eh
Kinetic Energy	1855.09146967	Eh
Virial Ratio	2.00310733
Dispersion correction	-0.025434229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.40970	8.96462	-2.44508
y	22.46951	-19.06379	3.40572
z	-4.44572	3.37342	-1.07230
μ [Debye]			10.99960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.85585792	Eh
Final Single Point Energy	-1860.88129215
CPCM Dielectric	-0.0455599	Eh
Nuclear Repulsion	2541.17246318	Eh
Dispersion correction	-0.025434229	Eh

Report data

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