Temephos_CONF492_octanol

Title:	Temephos_CONF492_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392431
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_CONF492_octanol
S	0.054733	-3.839960	-0.232920
S	-5.899897	2.229198	1.540149
S	3.491716	1.910943	0.905509
P	-4.874346	0.984530	0.510994
P	4.695568	1.354066	-0.475797
O	-4.392529	-0.280667	1.390801
O	4.692725	-0.224566	-0.828302
O	-3.559622	1.541082	-0.202299
O	-5.600541	0.244985	-0.699544
O	4.503050	1.968641	-1.930803
O	6.248160	1.603582	-0.228830
C	-1.250057	-2.739396	0.241902
C	1.416883	-2.720689	-0.403754
C	-3.354199	-1.100201	0.986204
C	3.585984	-1.028722	-0.691337
C	-1.042609	-1.703752	1.149516
C	2.569787	-2.932345	0.341429
C	-2.524258	-2.959098	-0.269052
C	1.363236	-1.662336	-1.307253
C	-2.090238	-0.875404	1.510399
C	3.659998	-2.086157	0.197119
C	-3.583608	-2.145736	0.109311
C	2.441876	-0.807183	-1.446105
C	-2.747555	2.560442	0.388899
C	-6.261426	1.002322	-1.719147
C	4.304146	3.375371	-2.112997
C	6.828329	1.390982	1.062713
H	-0.061883	-1.530004	1.573128
H	2.619536	-3.748116	1.050864
H	-2.700177	-3.758578	-0.977610
H	0.475474	-1.497343	-1.904129
H	-1.926833	-0.066841	2.211614
H	4.556660	-2.244171	0.782492
H	-4.573221	-2.330190	-0.286911
H	2.394166	0.010511	-2.154057
H	-2.262124	2.204924	1.297651
H	-3.337661	3.447444	0.618918
H	-1.987433	2.815076	-0.345258
H	-6.751458	0.285519	-2.373045
H	-7.012672	1.666583	-1.290098
H	-5.548529	1.587809	-2.300291
H	5.162294	3.946045	-1.757151
H	4.188939	3.535481	-3.181893
H	3.403850	3.712939	-1.599591
H	7.894475	1.573236	0.956596
H	6.415162	2.084558	1.794558
H	6.674876	0.367414	1.406121

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	1.771272
S1	C12	1.771771
S2	P4	1.913142
S3	P5	1.915040
P4	O9	1.593640
P4	O8	1.595944
P4	O6	1.614599
P5	O11	1.591789
P5	O10	1.591166
P5	O7	1.617513
O6	C14	1.383280
O7	C15	1.374883
O8	C24	1.431105
O9	C25	1.431754
O10	C26	1.432357
O11	C27	1.431740
C12	C18	1.390299
C12	C16	1.392608
C13	C17	1.388987
C13	C19	1.392587
C14	C20	1.386691
C14	C22	1.383732
C15	C21	1.383113
C15	C23	1.388430
C16	H28	1.082340
C16	C20	1.383446
C17	H29	1.082245
C17	C21	1.387595
C18	H30	1.082668
C18	C22	1.388142
C19	H31	1.082407
C19	C23	1.383485
C20	H32	1.082672
C21	H33	1.082420
C22	H34	1.081827
C23	H35	1.082634
C24	H37	1.089911
C24	H36	1.089893
C24	H38	1.087019
C25	H41	1.090296
C25	H40	1.090732
C25	H39	1.086978
C26	H42	1.090281
C26	H44	1.089987
C26	H43	1.086944
C27	H47	1.090490
C27	H46	1.089657
C27	H45	1.086805

Solvation input


CPCM Dielectric	-0.03254717Eh
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	-2950.73547259	Eh
Nuclear Repulsion	3357.64394785	Eh
Electronic Energy	-6308.37942044	Eh
One Electron Energy	-10746.22241173	Eh
Two Electron Energy	4437.84299128	Eh
Potential Energy	-5893.30105029	Eh
Kinetic Energy	2942.56557770	Eh
Virial Ratio	2.00277645
Dispersion correction	-0.024105867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.52498	-5.37722	2.14776
y	9.34396	-8.49410	0.84986
z	-6.28111	4.72766	-1.55346
μ [Debye]			7.07532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73547259	Eh
Final Single Point Energy	-2950.75957846
CPCM Dielectric	-0.03254717	Eh
Nuclear Repulsion	3357.64394785	Eh
Dispersion correction	-0.024105867	Eh

Report data

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