thiophanate_CONF142_octanol

Title:	thiophanate_CONF142_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396540
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_CONF142_octanol
S	3.404277	-1.955904	-0.044431
S	-0.224358	-0.970736	2.550682
O	2.298626	2.615886	-0.629490
O	-2.808971	2.684916	0.942789
O	0.415266	1.407790	-0.803551
O	-2.988218	0.974989	-0.505039
N	0.907518	-1.244620	-0.727106
N	-1.626409	-1.206934	0.310454
N	2.476726	0.425219	-0.560663
N	-1.845300	0.779781	1.472855
C	0.266456	-2.476590	-0.546213
C	-1.027198	-2.448478	-0.009716
C	0.816776	-3.694384	-0.925821
C	-1.750189	-3.619855	0.137450
C	0.090558	-4.864562	-0.759400
C	-1.191052	-4.834061	-0.231788
C	2.176418	-0.921293	-0.462315
C	-1.281339	-0.472752	1.372835
C	1.619077	1.491033	-0.677053
C	-2.587958	1.452543	0.533145
C	1.563465	3.853800	-0.689502
C	-3.560365	3.562270	0.082656
C	2.569564	4.973677	-0.650661
C	-2.697120	4.172178	-0.995731
H	1.802467	-3.728478	-1.363480
H	-2.749994	-3.575285	0.549760
H	0.286897	-0.457781	-0.904763
H	-2.319556	-0.831213	-0.330415
H	0.531224	-5.805836	-1.060941
H	-1.755314	-5.748814	-0.109253
H	3.455199	0.638879	-0.417281
H	-1.567480	1.294593	2.298302
H	0.881176	3.908074	0.160302
H	0.975716	3.885915	-1.607781
H	-3.941505	4.330409	0.753065
H	-4.415457	3.031440	-0.337268
H	3.161461	4.952950	0.264075
H	3.245201	4.938017	-1.504917
H	2.041490	5.926336	-0.683873
H	-3.294899	4.888995	-1.559917
H	-1.849519	4.710147	-0.570358
H	-2.321823	3.428808	-1.698290

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	1.659122
S2	C18	1.659072
O3	C19	1.315045
O3	C21	1.441005
O4	C22	1.440199
O4	C20	1.317345
O5	C19	1.213298
O6	C20	1.210823
N7	H27	1.017766
N7	C17	1.335950
N7	C11	1.400512
N8	C18	1.336694
N8	C12	1.415272
N8	H28	1.016037
N9	C17	1.383095
N9	H31	1.011740
N9	C19	1.372978
N10	C18	1.377278
N10	C20	1.373756
N10	H32	1.011720
C11	C13	1.389236
C11	C12	1.400771
C12	C14	1.384376
C13	C15	1.387229
C13	H25	1.079025
C14	C16	1.386819
C14	H26	1.082403
C15	H29	1.082178
C15	C16	1.386300
C16	H30	1.081748
C21	H34	1.090741
C21	C23	1.505944
C21	H33	1.091160
C22	H35	1.088464
C22	C24	1.509999
C22	H36	1.090550
C23	H37	1.089731
C23	H39	1.089736
C23	H38	1.089729
C24	H41	1.090312
C24	H42	1.089512
C24	H40	1.090629

Solvation input


CPCM Dielectric	-0.03905248Eh
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	-1860.86521054	Eh
Nuclear Repulsion	2494.77434821	Eh
Electronic Energy	-4355.63955875	Eh
One Electron Energy	-7514.71421221	Eh
Two Electron Energy	3159.07465346	Eh
Potential Energy	-3715.96608310	Eh
Kinetic Energy	1855.10087255	Eh
Virial Ratio	2.00310729
Dispersion correction	-0.023152990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.73646	4.69613	-2.04034
y	24.76444	-21.31636	3.44808
z	-8.49385	6.99171	-1.50215
μ [Debye]			10.87600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86521054	Eh
Final Single Point Energy	-1860.88836353
CPCM Dielectric	-0.03905248	Eh
Nuclear Repulsion	2494.77434821	Eh
Dispersion correction	-0.023152990	Eh

Report data

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