Temephos_CONF107_octanol

Title:	Temephos_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392602
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_CONF107_octanol
S	-0.091921	-3.844668	-0.143064
S	-3.005703	2.043740	1.798533
S	4.071439	1.023547	-2.931538
P	-4.624786	1.329595	1.065618
P	4.662778	1.115723	-1.111048
O	-4.688537	-0.280015	0.909750
O	4.617265	-0.260480	-0.262331
O	-5.035015	1.770985	-0.406391
O	-5.974284	1.602045	1.862233
O	6.170884	1.554924	-0.856352
O	3.866368	2.089961	-0.137000
C	-1.445439	-2.744267	0.164978
C	1.278515	-2.720921	-0.179926
C	-3.596327	-1.071304	0.647319
C	3.495512	-1.063997	-0.247502
C	-2.250771	-2.947149	1.278444
C	1.396050	-1.672291	0.728530
C	-1.737410	-1.707902	-0.717747
C	2.288160	-2.939942	-1.111045
C	-3.331268	-2.111210	1.521125
C	2.496554	-0.832874	0.686701
C	-2.806366	-0.863457	-0.475815
C	3.402785	-2.114898	-1.143085
C	-4.979018	3.140003	-0.820408
C	-6.039883	1.455541	3.283849
C	7.238477	1.071055	-1.677396
C	3.387687	3.363086	-0.584831
H	-2.030605	-3.747304	1.973000
H	0.628471	-1.496841	1.471295
H	-1.126915	-1.551912	-1.597805
H	2.206486	-3.747542	-1.827390
H	-3.955380	-2.262051	2.392561
H	2.582897	-0.019190	1.395076
H	-3.029417	-0.067174	-1.174192
H	4.188264	-2.288579	-1.866725
H	-5.200748	3.151205	-1.884575
H	-3.986773	3.561320	-0.657124
H	-5.721598	3.739457	-0.293579
H	-5.371470	2.158638	3.780721
H	-7.066090	1.671795	3.569908
H	-5.791899	0.438781	3.590913
H	8.144367	1.558572	-1.326015
H	7.353684	-0.008927	-1.579829
H	7.075794	1.326409	-2.724531
H	2.726113	3.254424	-1.444158
H	2.830775	3.792756	0.243928
H	4.213559	4.026190	-0.843256

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	1.772642
S1	C12	1.771379
S2	P4	1.915358
S3	P5	1.916341
P4	O9	1.590588
P4	O8	1.590573
P4	O6	1.618395
P5	O11	1.591282
P5	O10	1.591273
P5	O7	1.617506
O6	C14	1.374020
O7	C15	1.379924
O8	C24	1.431348
O9	C25	1.430650
O10	C26	1.431083
O11	C27	1.431969
C12	C18	1.392301
C12	C16	1.389074
C13	C17	1.392383
C13	C19	1.390804
C14	C20	1.383907
C14	C22	1.388765
C15	C21	1.387109
C15	C23	1.383857
C16	C20	1.387502
C16	H28	1.082187
C17	C21	1.384731
C17	H29	1.082432
C18	H30	1.082377
C18	C22	1.383577
C19	C23	1.387124
C19	H31	1.082607
C20	H32	1.082437
C21	H33	1.082281
C22	H34	1.082381
C23	H35	1.082034
C24	H37	1.090284
C24	H38	1.090100
C24	H36	1.087079
C25	H41	1.090681
C25	H40	1.087059
C25	H39	1.089956
C26	H43	1.090483
C26	H44	1.090029
C26	H42	1.087096
C27	H46	1.087018
C27	H47	1.090209
C27	H45	1.089922

Solvation input


CPCM Dielectric	-0.03036629Eh
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	-2950.73688184	Eh
Nuclear Repulsion	3345.47198883	Eh
Electronic Energy	-6296.20887067	Eh
One Electron Energy	-10722.87206379	Eh
Two Electron Energy	4426.66319313	Eh
Potential Energy	-5893.29805326	Eh
Kinetic Energy	2942.56117142	Eh
Virial Ratio	2.00277843
Dispersion correction	-0.023442000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.32281	0.75651	-0.56630
y	10.48859	-9.25304	1.23555
z	1.47650	-0.91340	0.56310
μ [Debye]			3.73944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73688184	Eh
Final Single Point Energy	-2950.76032384
CPCM Dielectric	-0.03036629	Eh
Nuclear Repulsion	3345.47198883	Eh
Dispersion correction	-0.023442000	Eh

Report data

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