thiophanate_CONF17_octanol

Title:	thiophanate_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396532
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_CONF17_octanol
S	3.431466	-1.977421	-0.170164
S	0.230790	-0.825438	2.408396
O	2.298198	2.591732	-0.715905
O	-2.686664	2.699683	1.115741
O	0.436037	1.364281	-0.989299
O	-3.058912	0.925029	-0.212650
N	0.937130	-1.276918	-0.856504
N	-1.493235	-1.177986	0.419421
N	2.499436	0.401590	-0.699799
N	-1.588503	0.841604	1.542317
C	0.298034	-2.492978	-0.580780
C	-0.941378	-2.431967	0.067776
C	0.801508	-3.726749	-0.970215
C	-1.665793	-3.588893	0.302136
C	0.078271	-4.882475	-0.713344
C	-1.155678	-4.818919	-0.084614
C	2.205003	-0.945603	-0.594067
C	-1.010700	-0.399987	1.393327
C	1.632537	1.460727	-0.812056
C	-2.499632	1.457267	0.719833
C	1.561911	3.829942	-0.762599
C	-3.554304	3.538815	0.330127
C	0.928495	4.164660	0.566644
C	-2.845373	4.104238	-0.876402
H	1.746548	-3.783947	-1.488537
H	-2.624764	-3.521055	0.799615
H	0.314406	-0.495168	-1.049325
H	-2.301055	-0.849439	-0.101218
H	0.480248	-5.837719	-1.024342
H	-1.719800	-5.721656	0.107752
H	3.473828	0.621987	-0.540343
H	-1.194417	1.393300	2.292987
H	0.825439	3.796465	-1.566405
H	2.312766	4.571712	-1.027826
H	-3.848123	4.332815	1.014035
H	-4.453217	2.989721	0.049082
H	1.669528	4.180937	1.366369
H	0.488725	5.160719	0.505019
H	0.136254	3.469177	0.839989
H	-2.554014	3.332434	-1.588519
H	-3.520085	4.789633	-1.389761
H	-1.958086	4.667914	-0.588517

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	1.657876
S2	C18	1.659118
O3	C21	1.441341
O3	C19	1.315873
O4	C22	1.440184
O4	C20	1.317316
O5	C19	1.213396
O6	C20	1.210618
N7	H27	1.017889
N7	C17	1.336467
N7	C11	1.401167
N8	C18	1.336643
N8	H28	1.015668
N8	C12	1.414450
N9	H31	1.011653
N9	C17	1.383040
N9	C19	1.373276
N10	C18	1.377535
N10	C20	1.373200
N10	H32	1.011522
C11	C13	1.388285
C11	C12	1.400175
C12	C14	1.384984
C13	H25	1.079366
C13	C15	1.387356
C14	H26	1.082457
C14	C16	1.386635
C15	C16	1.386352
C15	H29	1.082033
C16	H30	1.081745
C21	C23	1.510013
C21	H33	1.090695
C21	H34	1.088279
C22	H35	1.088345
C22	C24	1.509304
C22	H36	1.090200
C23	H39	1.089064
C23	H37	1.090392
C23	H38	1.090564
C24	H42	1.089902
C24	H40	1.089808
C24	H41	1.090202

Solvation input


CPCM Dielectric	-0.03866693Eh
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	-1860.86385633	Eh
Nuclear Repulsion	2531.99138102	Eh
Electronic Energy	-4392.85523735	Eh
One Electron Energy	-7589.11881283	Eh
Two Electron Energy	3196.26357549	Eh
Potential Energy	-3715.97489619	Eh
Kinetic Energy	1855.11103986	Eh
Virial Ratio	2.00310106
Dispersion correction	-0.025032044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.50805	9.17858	-2.32947
y	22.72835	-19.37921	3.34914
z	-4.94353	3.77035	-1.17318
μ [Debye]			10.78977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86385633	Eh
Final Single Point Energy	-1860.88888838
CPCM Dielectric	-0.03866693	Eh
Nuclear Repulsion	2531.99138102	Eh
Dispersion correction	-0.025032044	Eh

Report data

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