Temephos_CONF139_octanol

Title:	Temephos_CONF139_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392575
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_CONF139_octanol
S	-0.053198	-4.178007	-0.043629
S	-2.087568	1.970406	1.404348
S	3.162618	1.299863	-2.813005
P	-3.882966	1.508826	0.916468
P	3.983037	1.210264	-1.082186
O	-4.220738	-0.071660	0.822221
O	4.363888	-0.270846	-0.545114
O	-4.414706	1.988668	-0.503901
O	-5.046621	2.013592	1.877803
O	5.442080	1.814259	-0.909202
O	3.173923	1.892641	0.111131
C	-1.346902	-2.979932	0.177082
C	1.318323	-3.053898	-0.167614
C	-3.269626	-1.034292	0.580257
C	3.363179	-1.211603	-0.411731
C	-1.565619	-2.001377	-0.788968
C	1.620988	-2.202836	0.891685
C	-2.129791	-3.002705	1.323983
C	2.077717	-3.007669	-1.329816
C	-2.520767	-1.021321	-0.588289
C	2.638145	-1.272642	0.770117
C	-3.096155	-2.027138	1.528113
C	3.106733	-2.084145	-1.455127
C	-4.217755	3.335949	-0.947683
C	-4.949653	1.858197	3.297192
C	5.748961	3.108845	-1.438463
C	1.760785	2.123119	0.115745
H	-0.975950	-1.987365	-1.696591
H	1.049814	-2.248412	1.809985
H	-1.969924	-3.760206	2.080182
H	1.853254	-3.670259	-2.155432
H	-2.680749	-0.260274	-1.341455
H	2.868879	-0.605598	1.590711
H	-3.692047	-2.027848	2.431965
H	3.690065	-2.036003	-2.364952
H	-3.157105	3.585194	-0.985247
H	-4.736272	4.044955	-0.301772
H	-4.635427	3.395855	-1.949415
H	-4.101008	2.414673	3.695510
H	-5.869446	2.257244	3.717034
H	-4.858043	0.807658	3.576324
H	6.802869	3.283020	-1.238037
H	5.577656	3.144738	-2.514606
H	5.159603	3.886170	-0.950850
H	1.358355	2.187867	-0.895068
H	1.257174	1.320131	0.651744
H	1.588927	3.066405	0.629422

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	1.777657
S1	C12	1.777011
S2	P4	1.916908
S3	P5	1.917511
P4	O9	1.591555
P4	O8	1.590737
P4	O6	1.618922
P5	O10	1.588565
P5	O11	1.595089
P5	O7	1.620858
O6	C14	1.374708
O7	C15	1.379940
O8	C24	1.432096
O9	C25	1.431159
O10	C26	1.431868
O11	C27	1.431817
C12	C16	1.392358
C12	C18	1.388818
C13	C17	1.392130
C13	C19	1.389075
C14	C22	1.383570
C14	C20	1.387969
C15	C21	1.387863
C15	C23	1.384113
C16	H28	1.082444
C16	C20	1.383145
C17	C21	1.383708
C17	H29	1.082401
C18	C22	1.388258
C18	H30	1.082221
C19	C23	1.388335
C19	H31	1.082151
C20	H32	1.082611
C21	H33	1.082386
C22	H34	1.082606
C23	H35	1.081839
C24	H36	1.090189
C24	H37	1.090298
C24	H38	1.086971
C25	H41	1.090843
C25	H39	1.090193
C25	H40	1.086980
C26	H43	1.090283
C26	H42	1.086844
C26	H44	1.090570
C27	H47	1.087744
C27	H45	1.089901
C27	H46	1.088903

Solvation input


CPCM Dielectric	-0.02980652Eh
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	-2950.73304680	Eh
Nuclear Repulsion	3465.74291338	Eh
Electronic Energy	-6416.47596019	Eh
One Electron Energy	-10962.88630529	Eh
Two Electron Energy	4546.41034510	Eh
Potential Energy	-5893.29452630	Eh
Kinetic Energy	2942.56147949	Eh
Virial Ratio	2.00277703
Dispersion correction	-0.025797083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.31739	4.02694	-1.29045
y	12.88025	-11.17820	1.70205
z	4.32326	-3.19796	1.12530
μ [Debye]			6.13649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7330468	Eh
Final Single Point Energy	-2950.75884389
CPCM Dielectric	-0.02980652	Eh
Nuclear Repulsion	3465.74291338	Eh
Dispersion correction	-0.025797083	Eh

Report data

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