Temephos_CONF495_octanol

Title:	Temephos_CONF495_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392428
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_CONF495_octanol
S	-0.161126	-3.024718	-0.724497
S	-4.541599	2.366507	-0.467714
S	6.485337	-0.826375	-1.464845
P	-5.607885	1.183651	0.594249
P	5.742955	0.511458	-0.310566
O	-4.828605	-0.031912	1.324898
O	4.677605	0.010197	0.798150
O	-6.769529	0.374281	-0.133798
O	-6.381034	1.819407	1.831932
O	6.698725	1.228237	0.736640
O	5.010916	1.725719	-1.046244
C	-1.514843	-2.062458	-0.116068
C	1.250959	-2.071179	-0.250162
C	-3.739684	-0.686829	0.801800
C	3.546620	-0.679032	0.416602
C	-2.616006	-1.877280	-0.942643
C	1.267611	-0.680655	-0.314069
C	-1.538626	-1.557140	1.181683
C	2.395490	-2.756661	0.144781
C	-3.738929	-1.204055	-0.483070
C	2.410396	0.018841	0.034542
C	-2.639132	-0.850061	1.631809
C	3.552384	-2.061980	0.462336
C	-7.637627	1.014993	-1.075168
C	-5.790892	2.867164	2.610116
C	7.963412	1.755711	0.324796
C	4.635521	1.698237	-2.426284
H	-2.607798	-2.256936	-1.956246
H	0.388903	-0.131918	-0.626997
H	-0.694815	-1.700356	1.844244
H	2.391982	-3.837208	0.212450
H	-4.595330	-1.095006	-1.135327
H	2.411523	1.100875	0.008834
H	-2.651774	-0.442234	2.634537
H	4.441554	-2.595363	0.771878
H	-8.219383	1.806744	-0.602489
H	-8.313680	0.247611	-1.443557
H	-7.072685	1.427490	-1.911217
H	-4.830519	2.564269	3.028106
H	-5.657767	3.767996	2.011582
H	-6.482666	3.074391	3.422495
H	8.408526	2.212641	1.204940
H	8.618999	0.964012	-0.038447
H	7.847583	2.515514	-0.449022
H	3.836905	0.979188	-2.607463
H	4.277654	2.696909	-2.665904
H	5.486347	1.460075	-3.063891

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	1.768676
S1	C12	1.768807
S2	P4	1.914126
S3	P5	1.916582
P4	O9	1.591793
P4	O8	1.592027
P4	O6	1.618246
P5	O10	1.588681
P5	O11	1.597352
P5	O7	1.617246
O6	C14	1.374153
O7	C15	1.378311
O8	C24	1.431881
O9	C25	1.432352
O10	C26	1.430831
O11	C27	1.430450
C12	C16	1.389272
C12	C18	1.392864
C13	C19	1.391336
C13	C17	1.392091
C14	C22	1.388083
C14	C20	1.385068
C15	C23	1.383716
C15	C21	1.387084
C16	H28	1.082403
C16	C20	1.387586
C17	C21	1.384479
C17	H29	1.082203
C18	C22	1.383361
C18	H30	1.082365
C19	C23	1.386300
C19	H31	1.082669
C20	H32	1.082014
C21	H33	1.082340
C22	H34	1.082565
C23	H35	1.082098
C24	H37	1.087030
C24	H38	1.090088
C24	H36	1.090291
C25	H40	1.089708
C25	H39	1.090311
C25	H41	1.086947
C26	H44	1.090647
C26	H42	1.086998
C26	H43	1.090196
C27	H47	1.089573
C27	H46	1.087581
C27	H45	1.089791

Solvation input


CPCM Dielectric	-0.03122070Eh
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	-2950.73499596	Eh
Nuclear Repulsion	3269.68580370	Eh
Electronic Energy	-6220.42079966	Eh
One Electron Energy	-10570.75712338	Eh
Two Electron Energy	4350.33632372	Eh
Potential Energy	-5893.30324155	Eh
Kinetic Energy	2942.56824559	Eh
Virial Ratio	2.00277538
Dispersion correction	-0.023492460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.26166	2.17584	-1.08582
y	10.93484	-9.21059	1.72424
z	-1.49093	1.65491	0.16398
μ [Debye]			5.19604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73499596	Eh
Final Single Point Energy	-2950.75848842
CPCM Dielectric	-0.0312207	Eh
Nuclear Repulsion	3269.6858037	Eh
Dispersion correction	-0.023492460	Eh

Report data

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