Temephos_CONF771_octanol

Title:	Temephos_CONF771_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392296
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_CONF771_octanol
S	-0.075479	-2.941853	1.055809
S	-4.400231	2.645091	-0.733568
S	6.624394	-0.685764	0.657147
P	-5.505187	1.178845	-0.194698
P	5.824324	0.543055	-0.567168
O	-5.080524	-0.304752	-0.681411
O	4.242767	0.844695	-0.335806
O	-6.976208	1.274106	-0.784302
O	-5.634159	0.925135	1.376333
O	6.366931	2.038054	-0.599792
O	5.966109	0.099269	-2.084335
C	-1.534985	-2.090349	0.526359
C	1.204432	-1.801205	0.616525
C	-3.898505	-0.885629	-0.268146
C	3.278219	-0.076864	-0.026300
C	-2.696534	-2.266470	1.271500
C	2.194267	-2.196200	-0.273362
C	-1.571353	-1.317329	-0.630591
C	1.263740	-0.533329	1.190184
C	-3.883347	-1.671074	0.872391
C	3.238294	-1.339754	-0.596051
C	-2.749395	-0.701598	-1.020845
C	2.293809	0.330062	0.865631
C	-7.970364	0.264324	-0.550902
C	-5.636411	2.001851	2.317987
C	6.476525	2.814955	0.598476
C	5.391139	0.841623	-3.171437
H	-2.681963	-2.861091	2.176352
H	2.155527	-3.174872	-0.733579
H	-0.682518	-1.183682	-1.233428
H	0.504745	-0.214200	1.892874
H	-4.784031	-1.818482	1.453573
H	3.984707	-1.664887	-1.308863
H	-2.775069	-0.100287	-1.920035
H	2.338951	1.316762	1.308723
H	-7.806863	-0.594030	-1.201450
H	-8.930659	0.714650	-0.789592
H	-7.985860	-0.063561	0.488601
H	-4.700454	2.558113	2.276563
H	-6.470732	2.681831	2.144622
H	-5.743417	1.550943	3.301513
H	6.970081	3.743715	0.324112
H	5.493043	3.040737	1.011789
H	7.076480	2.298042	1.348049
H	4.347905	1.095559	-2.983835
H	5.960564	1.750519	-3.362126
H	5.443450	0.197463	-4.045348

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	1.769808
S1	C12	1.770744
S2	P4	1.913423
S3	P5	1.910250
P4	O8	1.587643
P4	O9	1.596603
P4	O6	1.618113
P5	O7	1.626603
P5	O10	1.590757
P5	O11	1.587087
O6	C14	1.380353
O7	C15	1.369459
O8	C24	1.436134
O9	C25	1.430397
O10	C26	1.432282
O11	C27	1.436479
C12	C16	1.391204
C12	C18	1.391911
C13	C17	1.388414
C13	C19	1.392879
C14	C20	1.384911
C14	C22	1.385957
C15	C23	1.389314
C15	C21	1.386038
C16	H28	1.082841
C16	C20	1.386474
C17	C21	1.388388
C17	H29	1.082173
C18	C22	1.385354
C18	H30	1.082267
C19	C23	1.382686
C19	H31	1.082446
C20	H32	1.082004
C21	H33	1.082102
C22	H34	1.082024
C23	H35	1.082564
C24	H38	1.090099
C24	H37	1.087167
C24	H36	1.089365
C25	H39	1.089568
C25	H40	1.090193
C25	H41	1.087240
C26	H42	1.086954
C26	H44	1.090415
C26	H43	1.090432
C27	H45	1.089961
C27	H46	1.089357
C27	H47	1.086922

Solvation input


CPCM Dielectric	-0.03433442Eh
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	-2950.73585902	Eh
Nuclear Repulsion	3277.35967244	Eh
Electronic Energy	-6228.09553146	Eh
One Electron Energy	-10585.81924260	Eh
Two Electron Energy	4357.72371114	Eh
Potential Energy	-5893.27539060	Eh
Kinetic Energy	2942.53953158	Eh
Virial Ratio	2.00278546
Dispersion correction	-0.023915509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.04023	6.08944	-1.95079
y	7.05881	-6.08601	0.97280
z	1.51442	-1.22946	0.28497
μ [Debye]			5.58798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73585902	Eh
Final Single Point Energy	-2950.75977453
CPCM Dielectric	-0.03433442	Eh
Nuclear Repulsion	3277.35967244	Eh
Dispersion correction	-0.023915509	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License