Temephos_CONF76_octanol

Title:	Temephos_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392298
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_CONF76_octanol
S	-0.155147	-3.159357	-0.971066
S	-5.639829	1.377077	-1.193439
S	4.693713	1.872155	-1.518982
P	-5.517786	1.105709	0.698257
P	5.630907	0.759629	-0.273222
O	-4.843117	-0.277646	1.191324
O	4.726630	-0.232611	0.630222
O	-6.885274	1.064368	1.510621
O	-4.662072	2.141388	1.551094
O	6.692282	-0.279441	-0.849078
O	6.473072	1.488016	0.862640
C	-1.507245	-2.232279	-0.307253
C	1.265168	-2.222082	-0.487012
C	-3.731362	-0.876692	0.654887
C	3.594665	-0.884493	0.208253
C	-1.576734	-0.845516	-0.393392
C	1.393207	-1.648886	0.775653
C	-2.564905	-2.933265	0.261711
C	2.319125	-2.129372	-1.388144
C	-2.673794	-0.162630	0.104846
C	2.545058	-0.960506	1.113048
C	-3.684198	-2.259686	0.723437
C	3.493728	-1.478551	-1.039535
C	-8.044328	0.414412	0.977061
C	-4.772863	3.551670	1.326030
C	7.670091	0.135992	-1.810760
C	6.018246	2.703444	1.466367
H	-0.768608	-0.280016	-0.838933
H	0.591985	-1.722419	1.499482
H	-2.523913	-4.011507	0.349072
H	2.235051	-2.564693	-2.375822
H	-2.681613	0.917648	0.053046
H	2.636951	-0.499444	2.088289
H	-4.508786	-2.809783	1.158300
H	4.308272	-1.446034	-1.750898
H	-7.859174	-0.645259	0.798541
H	-8.366577	0.888241	0.050031
H	-8.827346	0.517840	1.723883
H	-4.494054	3.808837	0.304164
H	-5.783727	3.907001	1.527553
H	-4.083332	4.030003	2.016899
H	7.194314	0.516209	-2.714958
H	8.330978	0.899291	-1.398761
H	8.255900	-0.745735	-2.057519
H	6.731625	2.942777	2.250899
H	5.996439	3.515084	0.739664
H	5.028669	2.585532	1.908821

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	1.769205
S1	C12	1.768697
S2	P4	1.914954
S3	P5	1.915193
P4	O9	1.591291
P4	O8	1.591122
P4	O6	1.616157
P5	O10	1.593045
P5	O7	1.618168
P5	O11	1.590589
O6	C14	1.372086
O7	C15	1.372717
O8	C24	1.431969
O9	C25	1.432419
O10	C26	1.433013
O11	C27	1.431299
C12	C16	1.391172
C12	C18	1.390592
C13	C17	1.392577
C13	C19	1.389770
C14	C22	1.385495
C14	C20	1.389561
C15	C21	1.387843
C15	C23	1.385665
C16	H28	1.082296
C16	C20	1.384960
C17	C21	1.383641
C17	H29	1.082263
C18	H30	1.082552
C18	C22	1.385538
C19	C23	1.387367
C19	H31	1.082627
C20	H32	1.081547
C21	H33	1.082644
C22	H34	1.082431
C23	H35	1.081932
C24	H37	1.089836
C24	H38	1.086995
C24	H36	1.090438
C25	H40	1.090283
C25	H41	1.086994
C25	H39	1.089991
C26	H42	1.090185
C26	H43	1.090477
C26	H44	1.086970
C27	H45	1.087051
C27	H46	1.089648
C27	H47	1.090381

Solvation input


CPCM Dielectric	-0.03107144Eh
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	-2950.73545554	Eh
Nuclear Repulsion	3259.54483518	Eh
Electronic Energy	-6210.28029072	Eh
One Electron Energy	-10550.74952869	Eh
Two Electron Energy	4340.46923797	Eh
Potential Energy	-5893.28786688	Eh
Kinetic Energy	2942.55241134	Eh
Virial Ratio	2.00278093
Dispersion correction	-0.022752718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.62202	-1.24720	0.37482
y	7.91607	-7.03284	0.88323
z	4.61805	-3.17702	1.44103
μ [Debye]			4.40044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73545554	Eh
Final Single Point Energy	-2950.75820826
CPCM Dielectric	-0.03107144	Eh
Nuclear Repulsion	3259.54483518	Eh
Dispersion correction	-0.022752718	Eh

Report data

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