thiophanate_CONF103_octanol

Title:	thiophanate_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396551
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_CONF103_octanol
S	1.502883	-1.405623	-2.948712
S	-2.806655	-1.761470	2.594078
O	2.579188	2.832983	-1.088801
O	-2.928936	2.573064	0.685062
O	1.772577	1.518849	0.548340
O	-1.397318	1.353574	-0.419357
N	1.245549	-0.989457	-0.332706
N	-1.362429	-1.207746	0.398795
N	2.063133	0.760965	-1.597901
N	-2.731179	0.448483	1.213150
C	0.714615	-2.277461	-0.095609
C	-0.616086	-2.392100	0.317983
C	1.505125	-3.407905	-0.234201
C	-1.145228	-3.654504	0.567349
C	0.978370	-4.659937	0.031364
C	-0.347294	-4.777574	0.426745
C	1.594833	-0.533913	-1.539285
C	-2.249460	-0.842251	1.329002
C	2.112741	1.704176	-0.600002
C	-2.271310	1.466746	0.414617
C	2.757407	3.953268	-0.200671
C	-2.514535	3.792054	0.037312
C	4.026283	3.843167	0.608781
C	-1.316559	4.403010	0.721970
H	2.535778	-3.298855	-0.543418
H	-2.179374	-3.759823	0.855966
H	1.301190	-0.343424	0.451544
H	-1.095086	-0.476108	-0.257524
H	1.599626	-5.539342	-0.072862
H	-0.771553	-5.753556	0.622036
H	2.347009	1.055808	-2.523225
H	-3.436983	0.686844	1.897979
H	1.879889	4.069376	0.436548
H	2.799513	4.811691	-0.868447
H	-3.382009	4.444239	0.117654
H	-2.327912	3.610348	-1.021647
H	4.162580	4.767874	1.171034
H	3.995224	3.022963	1.324889
H	4.898484	3.715351	-0.032907
H	-0.432380	3.769887	0.650077
H	-1.082764	5.354930	0.243429
H	-1.518407	4.601006	1.775057

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	1.659764
S2	C18	1.660074
O3	C21	1.440686
O3	C19	1.315562
O4	C20	1.315124
O4	C22	1.441265
O5	C19	1.211919
O6	C20	1.213335
N7	C11	1.413174
N7	H27	1.017596
N7	C17	1.336171
N8	H28	1.018588
N8	C12	1.402231
N8	C18	1.336299
N9	H31	1.011802
N9	C17	1.378205
N9	C19	1.374013
N10	H32	1.011912
N10	C18	1.382559
N10	C20	1.373315
C11	C13	1.386368
C11	C12	1.398201
C12	C14	1.391344
C13	C15	1.384045
C13	H25	1.081551
C14	C16	1.384830
C14	H26	1.078819
C15	H29	1.081746
C15	C16	1.388362
C16	H30	1.081977
C21	H34	1.088388
C21	C23	1.509099
C21	H33	1.090673
C22	H36	1.090523
C22	H35	1.088261
C22	C24	1.509030
C23	H39	1.090337
C23	H37	1.090774
C23	H38	1.089270
C24	H40	1.089856
C24	H42	1.090384
C24	H41	1.090786

Solvation input


CPCM Dielectric	-0.03686856Eh
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	-1860.86419701	Eh
Nuclear Repulsion	2460.78620702	Eh
Electronic Energy	-4321.65040403	Eh
One Electron Energy	-7446.09795001	Eh
Two Electron Energy	3124.44754598	Eh
Potential Energy	-3715.96434700	Eh
Kinetic Energy	1855.10014999	Eh
Virial Ratio	2.00310714
Dispersion correction	-0.022289126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.94547	-8.15301	0.79246
y	23.35561	-19.69498	3.66063
z	3.71942	-3.51409	0.20534
μ [Debye]			9.53441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86419701	Eh
Final Single Point Energy	-1860.88648614
CPCM Dielectric	-0.03686856	Eh
Nuclear Repulsion	2460.78620702	Eh
Dispersion correction	-0.022289126	Eh

Report data

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