thiophanate_CONF140_octanol

Title:	thiophanate_CONF140_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396541
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_CONF140_octanol
S	0.659799	-0.408341	2.386390
S	-3.306396	-2.091248	1.128085
O	2.870688	2.890240	-0.252030
O	-2.792370	2.429826	-0.195912
O	2.754749	0.972987	-1.418551
O	-0.953140	1.304464	-0.816637
N	1.540925	-0.994660	-0.050048
N	-1.171887	-1.337915	-0.316208
N	1.970119	1.137408	0.728593
N	-2.766737	0.254637	0.124874
C	0.994427	-2.298969	-0.021691
C	-0.385808	-2.486044	-0.166352
C	1.842913	-3.390498	0.065319
C	-0.893245	-3.778327	-0.216908
C	1.328974	-4.677624	0.029068
C	-0.037567	-4.864820	-0.110491
C	1.421351	-0.108300	0.943369
C	-2.338376	-1.052463	0.269785
C	2.555540	1.622049	-0.415125
C	-2.068610	1.341723	-0.340669
C	3.572920	3.559129	-1.318278
C	-2.223464	3.681825	-0.626410
C	5.045163	3.223696	-1.329803
C	-3.247891	4.754815	-0.365684
H	2.907278	-3.223779	0.171203
H	-1.951497	-3.937122	-0.354568
H	2.080413	-0.722885	-0.867860
H	-0.698440	-0.545120	-0.744930
H	1.994247	-5.527141	0.105545
H	-0.447660	-5.865241	-0.152557
H	1.861074	1.780570	1.501838
H	-3.679112	0.435277	0.523148
H	3.420319	4.616830	-1.111181
H	3.098889	3.334612	-2.274824
H	-1.977552	3.623879	-1.688094
H	-1.304159	3.872446	-0.069928
H	5.534787	3.825897	-2.096204
H	5.515806	3.458114	-0.374266
H	5.233914	2.176505	-1.565028
H	-3.493073	4.830617	0.693955
H	-2.841323	5.715400	-0.682595
H	-4.166902	4.580578	-0.926299

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	1.659004
S2	C18	1.659161
O3	C19	1.316900
O3	C21	1.441328
O4	C20	1.314820
O4	C22	1.441001
O5	C19	1.211540
O6	C20	1.213345
N7	H27	1.016723
N7	C11	1.414456
N7	C17	1.336716
N8	H28	1.018076
N8	C12	1.399492
N8	C18	1.336251
N9	C19	1.373203
N9	C17	1.378065
N9	H31	1.011660
N10	H32	1.011771
N10	C18	1.383113
N10	C20	1.373269
C11	C13	1.385256
C11	C12	1.400347
C12	C14	1.389260
C13	H25	1.082534
C13	C15	1.386413
C14	H26	1.078918
C14	C16	1.387075
C15	H29	1.081719
C15	C16	1.386345
C16	H30	1.082030
C21	H33	1.088535
C21	H34	1.090914
C21	C23	1.510016
C22	C24	1.506232
C22	H35	1.091331
C22	H36	1.091389
C23	H39	1.089755
C23	H37	1.090756
C23	H38	1.090645
C24	H40	1.090273
C24	H41	1.090162
C24	H42	1.090518

Solvation input


CPCM Dielectric	-0.03839070Eh
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	-1860.86516038	Eh
Nuclear Repulsion	2468.44222409	Eh
Electronic Energy	-4329.30738447	Eh
One Electron Energy	-7462.23383997	Eh
Two Electron Energy	3132.92645550	Eh
Potential Energy	-3715.96239774	Eh
Kinetic Energy	1855.09723736	Eh
Virial Ratio	2.00310923
Dispersion correction	-0.021891088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.71523	-7.99921	1.71602
y	21.35397	-18.16975	3.18422
z	-10.50186	8.23491	-2.26695
μ [Debye]			10.85056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86516038	Eh
Final Single Point Energy	-1860.88705147
CPCM Dielectric	-0.0383907	Eh
Nuclear Repulsion	2468.44222409	Eh
Dispersion correction	-0.021891088	Eh

Report data

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