thiophanate_CONF27_octanol

Title:	thiophanate_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396510
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_CONF27_octanol
S	3.395749	-2.019638	-0.849415
S	-0.372407	-0.563274	-2.436258
O	2.507863	2.504347	0.221160
O	-2.850115	2.769087	-0.116482
O	0.768171	1.266190	0.919223
O	-2.843072	0.885648	1.111730
N	1.158249	-1.359989	0.475864
N	-1.518374	-1.127548	-0.108465
N	2.671945	0.317515	0.055771
N	-1.887015	0.985669	-0.969495
C	0.434066	-2.540000	0.263339
C	-0.926072	-2.410746	-0.042451
C	0.983964	-3.808157	0.394822
C	-1.714516	-3.537709	-0.208281
C	0.190848	-4.931019	0.209454
C	-1.156639	-4.801748	-0.090374
C	2.331609	-1.017260	-0.066610
C	-1.296623	-0.252908	-1.093901
C	1.878100	1.370075	0.440342
C	-2.557141	1.505240	0.111269
C	1.821845	3.735790	0.520526
C	-3.583901	3.496447	0.887386
C	0.844327	4.119476	-0.563925
C	-2.691918	3.997829	1.997220
H	2.025368	-3.918570	0.655726
H	-2.764588	-3.417915	-0.442514
H	0.624061	-0.590488	0.874343
H	-2.149837	-0.856150	0.639980
H	0.632090	-5.913332	0.315486
H	-1.773566	-5.679228	-0.230673
H	3.580601	0.546191	-0.326290
H	-1.704509	1.610896	-1.743726
H	2.621722	4.470143	0.594680
H	1.338428	3.667522	1.496006
H	-4.399143	2.881203	1.270468
H	-4.023278	4.328737	0.340712
H	0.000989	3.433397	-0.629414
H	0.447301	5.111386	-0.344437
H	1.331881	4.167218	-1.537994
H	-2.278146	3.188234	2.597326
H	-1.870553	4.600584	1.607960
H	-3.282778	4.631648	2.659811

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	1.658294
S2	C18	1.659043
O3	C19	1.315756
O3	C21	1.441073
O4	C20	1.317199
O4	C22	1.440571
O5	C19	1.213285
O6	C20	1.211021
N7	H27	1.017976
N7	C17	1.337354
N7	C11	1.400726
N8	H28	1.016156
N8	C12	1.414842
N8	C18	1.336134
N9	H31	1.011889
N9	C17	1.382906
N9	C19	1.373305
N10	H32	1.011756
N10	C20	1.373708
N10	C18	1.377720
C11	C13	1.388488
C11	C12	1.400068
C12	C14	1.385348
C13	H25	1.079252
C13	C15	1.387160
C14	H26	1.082528
C14	C16	1.386695
C15	H29	1.082070
C15	C16	1.386481
C16	H30	1.081783
C21	H33	1.088382
C21	H34	1.090832
C21	C23	1.509566
C22	H35	1.090824
C22	H36	1.088398
C22	C24	1.509553
C23	H37	1.089134
C23	H39	1.090320
C23	H38	1.090729
C24	H40	1.089394
C24	H42	1.090811
C24	H41	1.090632

Solvation input


CPCM Dielectric	-0.03848467Eh
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	-1860.86393445	Eh
Nuclear Repulsion	2526.61302590	Eh
Electronic Energy	-4387.47696035	Eh
One Electron Energy	-7578.40434449	Eh
Two Electron Energy	3190.92738414	Eh
Potential Energy	-3715.96421750	Eh
Kinetic Energy	1855.10028305	Eh
Virial Ratio	2.00310692
Dispersion correction	-0.024699918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.45637	8.43710	-2.01927
y	21.93576	-18.73653	3.19923
z	9.16586	-7.25357	1.91229
μ [Debye]			10.77475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86393445	Eh
Final Single Point Energy	-1860.88863437
CPCM Dielectric	-0.03848467	Eh
Nuclear Repulsion	2526.6130259	Eh
Dispersion correction	-0.024699918	Eh

Report data

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