Temephos_CONF526_octanol

Title:	Temephos_CONF526_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392404
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_CONF526_octanol
S	0.004011	-3.244878	-0.125568
S	-5.315564	0.519682	3.086897
S	4.717973	1.242435	-2.843369
P	-5.486782	0.790305	1.195917
P	5.484102	1.058787	-1.097655
O	-5.205126	-0.492340	0.253092
O	4.481720	0.606090	0.084396
O	-4.592106	1.959035	0.580326
O	-6.929701	1.094097	0.605516
O	6.652220	-0.005251	-0.906010
O	6.131741	2.356780	-0.442067
C	-1.493511	-2.319404	0.028395
C	1.278422	-2.020740	-0.107418
C	-3.956695	-1.075021	0.205245
C	3.436221	-0.275604	-0.033567
C	-2.408602	-2.713960	0.997258
C	2.461007	-2.331389	-0.771564
C	-1.820946	-1.291806	-0.853625
C	1.186027	-0.823579	0.596183
C	-3.648345	-2.097641	1.084448
C	3.547032	-1.471556	-0.724609
C	-3.046658	-0.655878	-0.756129
C	2.255561	0.056059	0.614507
C	-3.390708	2.449953	1.182688
C	-7.757628	2.094983	1.208266
C	7.728655	-0.086324	-1.847482
C	5.504834	3.638948	-0.562336
H	-2.159949	-3.505529	1.692076
H	2.548965	-3.254160	-1.331361
H	-1.122506	-0.985407	-1.621737
H	0.282015	-0.562425	1.130990
H	-4.366396	-2.416186	1.828202
H	4.463773	-1.755231	-1.224367
H	-3.303804	0.138367	-1.445166
H	2.178156	0.991383	1.154247
H	-2.546924	1.803651	0.941189
H	-3.488838	2.525182	2.265677
H	-3.215110	3.440839	0.769913
H	-8.037878	1.811132	2.222646
H	-7.262443	3.066578	1.225808
H	-8.652200	2.165265	0.594946
H	8.294280	0.845206	-1.883697
H	8.380959	-0.884839	-1.503419
H	7.359509	-0.327389	-2.844323
H	5.440125	3.947259	-1.605799
H	4.507466	3.637366	-0.121418
H	6.131694	4.341981	-0.019511

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	1.767192
S1	C12	1.767139
S2	P4	1.917905
S3	P5	1.915254
P4	O8	1.595408
P4	O9	1.588357
P4	O6	1.616610
P5	O10	1.591667
P5	O11	1.591860
P5	O7	1.614605
O6	C14	1.378545
O7	C15	1.372723
O8	C24	1.430803
O9	C25	1.431972
O10	C26	1.432360
O11	C27	1.432282
C12	C18	1.393245
C12	C16	1.389878
C13	C17	1.391438
C13	C19	1.391684
C14	C20	1.383412
C14	C22	1.388556
C15	C21	1.385684
C15	C23	1.387068
C16	C20	1.387232
C16	H28	1.082212
C17	C21	1.385990
C17	H29	1.082874
C18	H30	1.082449
C18	C22	1.384298
C19	H31	1.082339
C19	C23	1.384919
C20	H32	1.081775
C21	H33	1.081963
C22	H34	1.082461
C23	H35	1.082655
C24	H37	1.090025
C24	H38	1.087692
C24	H36	1.089954
C25	H40	1.090648
C25	H39	1.089990
C25	H41	1.086904
C26	H44	1.089988
C26	H43	1.086971
C26	H42	1.090409
C27	H45	1.089981
C27	H47	1.087137
C27	H46	1.090483

Solvation input


CPCM Dielectric	-0.03126055Eh
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	-2950.73454767	Eh
Nuclear Repulsion	3280.36354487	Eh
Electronic Energy	-6231.09809254	Eh
One Electron Energy	-10591.65799051	Eh
Two Electron Energy	4360.55989797	Eh
Potential Energy	-5893.29477723	Eh
Kinetic Energy	2942.56022956	Eh
Virial Ratio	2.00277796
Dispersion correction	-0.023580393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.36017	-4.37638	0.98379
y	12.34844	-10.39138	1.95706
z	-0.35015	0.25917	-0.09098
μ [Debye]			5.57239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73454767	Eh
Final Single Point Energy	-2950.75812807
CPCM Dielectric	-0.03126055	Eh
Nuclear Repulsion	3280.36354487	Eh
Dispersion correction	-0.023580393	Eh

Report data

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