Temephos_CONF664_octanol

Title:	Temephos_CONF664_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392338
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF664_octanol
S	0.196724	-3.152326	0.404955
S	-5.846077	-0.679657	2.134922
S	4.544420	2.273573	0.740185
P	-5.619120	0.641969	0.774317
P	5.538371	1.259935	-0.544890
O	-4.564384	0.250228	-0.398903
O	4.693183	0.216165	-1.444501
O	-5.135570	2.043390	1.338860
O	-6.870987	1.054001	-0.118986
O	6.302122	2.064018	-1.686569
O	6.690896	0.308161	-0.000644
C	-1.212871	-2.106759	0.178374
C	1.513227	-2.101593	-0.138763
C	-3.459272	-0.533391	-0.168268
C	3.654357	-0.548477	-0.969844
C	-2.315526	-2.605968	-0.503668
C	2.702988	-2.105268	0.578687
C	-1.248784	-0.816286	0.701081
C	1.409076	-1.322689	-1.288372
C	-3.450308	-1.824442	-0.664204
C	3.782099	-1.341348	0.159166
C	-2.365903	-0.021344	0.515817
C	2.469409	-0.530250	-1.691012
C	-4.988423	3.206645	0.511157
C	-7.644790	0.066653	-0.807757
C	5.680498	3.171753	-2.347594
C	7.598795	0.762067	1.009143
H	-2.294365	-3.605251	-0.918878
H	2.798426	-2.700456	1.477762
H	-0.401036	-0.420895	1.245798
H	0.496009	-1.316854	-1.869406
H	-4.311316	-2.212384	-1.193201
H	4.704975	-1.376223	0.722647
H	-2.382991	0.989260	0.904803
H	2.381720	0.088322	-2.575159
H	-4.406717	3.922256	1.085903
H	-5.960776	3.640207	0.281269
H	-4.457799	2.985249	-0.415049
H	-7.050278	-0.443816	-1.566024
H	-8.053233	-0.667027	-0.111828
H	-8.462850	0.593144	-1.292485
H	4.731780	2.885538	-2.802559
H	5.516160	3.996716	-1.654825
H	6.365512	3.489753	-3.129392
H	8.304123	-0.047716	1.177087
H	8.145447	1.647998	0.684384
H	7.071940	0.979908	1.938137

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	C13	1.769986
S1	C12	1.769607
S2	P4	1.910354
S3	P5	1.914894
P4	O8	1.586351
P4	O9	1.592147
P4	O6	1.625538
P5	O7	1.616508
P5	O11	1.590720
P5	O10	1.591633
O6	C14	1.374236
O7	C15	1.374458
O8	C24	1.435238
O9	C25	1.431095
O10	C26	1.431938
O11	C27	1.431775
C12	C18	1.392779
C12	C16	1.389330
C13	C17	1.389345
C13	C19	1.392530
C14	C22	1.387667
C14	C20	1.383057
C15	C23	1.387270
C15	C21	1.385506
C16	C20	1.387186
C16	H28	1.082319
C17	C21	1.387102
C17	H29	1.082448
C18	C22	1.383550
C18	H30	1.082464
C19	H31	1.082278
C19	C23	1.383613
C20	H32	1.082438
C21	H33	1.081863
C22	H34	1.083015
C23	H35	1.082606
C24	H37	1.089172
C24	H36	1.086653
C24	H38	1.090154
C25	H41	1.086911
C25	H39	1.090409
C25	H40	1.090610
C26	H44	1.087003
C26	H43	1.089725
C26	H42	1.090403
C27	H47	1.089982
C27	H46	1.090491
C27	H45	1.086941

Solvation input


CPCM Dielectric	-0.03410678Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.73663803	Eh
Nuclear Repulsion	3277.83373389	Eh
Electronic Energy	-6228.57037191	Eh
One Electron Energy	-10587.13690788	Eh
Two Electron Energy	4358.56653597	Eh
Potential Energy	-5893.31733132	Eh
Kinetic Energy	2942.58069329	Eh
Virial Ratio	2.00277170
Dispersion correction	-0.023797280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.38809	-1.72037	0.66772
y	9.63653	-8.09523	1.54130
z	-8.14301	5.75519	-2.38782
μ [Debye]			7.42063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73663803	Eh
Final Single Point Energy	-2950.76043531
CPCM Dielectric	-0.03410678	Eh
Nuclear Repulsion	3277.83373389	Eh
Dispersion correction	-0.023797280	Eh

Report data

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