Temephos_CONF359_octanol

Title:	Temephos_CONF359_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392478
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_CONF359_octanol
S	-0.020557	-3.039484	-0.434617
S	-6.321629	-0.922254	1.319733
S	5.482934	0.755649	-2.716629
P	-5.731865	0.804361	0.741981
P	5.709710	1.042011	-0.841339
O	-4.131227	1.039529	0.733540
O	5.085898	-0.105722	0.124989
O	-6.202495	2.069073	1.584704
O	-6.094396	1.254195	-0.740608
O	7.186208	1.095820	-0.250218
O	5.096935	2.417163	-0.337353
C	-1.261784	-1.831724	-0.071068
C	1.471379	-2.098015	-0.278297
C	-3.218047	0.052330	0.452748
C	3.879480	-0.733797	-0.055941
C	-1.290694	-1.178555	1.158745
C	2.629201	-2.772743	0.097620
C	-2.232044	-1.549555	-1.023469
C	1.535419	-0.736246	-0.553050
C	-2.261974	-0.228383	1.418208
C	3.834535	-2.096433	0.192557
C	-3.222132	-0.613396	-0.761749
C	2.731083	-0.048406	-0.425436
C	-6.303287	2.015047	3.011244
C	-7.400312	1.026851	-1.283409
C	8.161627	0.106056	-0.593601
C	5.160113	2.840596	1.032838
H	-0.546825	-1.399155	1.913340
H	2.599221	-3.831141	0.325105
H	-2.216866	-2.050828	-1.982333
H	0.652026	-0.191111	-0.858004
H	-2.280700	0.291978	2.367264
H	4.733042	-2.626291	0.482378
H	-3.964493	-0.392830	-1.517569
H	2.745429	1.016873	-0.615230
H	-7.029895	1.265244	3.323733
H	-6.639557	2.996985	3.333890
H	-5.338325	1.799143	3.470837
H	-7.362408	1.340065	-2.323384
H	-7.667449	-0.029010	-1.236222
H	-8.152731	1.616050	-0.759021
H	8.310516	0.061629	-1.672572
H	9.090717	0.405902	-0.115924
H	7.872811	-0.878976	-0.225577
H	6.144791	3.245041	1.263056
H	4.415879	3.624360	1.148969
H	4.926729	2.030092	1.723285

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	1.771065
S1	C12	1.769604
S2	P4	1.913849
S3	P5	1.910535
P4	O8	1.590965
P4	O9	1.591179
P4	O6	1.617843
P5	O10	1.591341
P5	O11	1.587620
P5	O7	1.624876
O6	C14	1.373792
O7	C15	1.372100
O8	C24	1.431116
O9	C25	1.432388
O10	C26	1.431428
O11	C27	1.435517
C12	C16	1.392805
C12	C18	1.388557
C13	C19	1.390685
C13	C17	1.391806
C14	C20	1.387440
C14	C22	1.384995
C15	C21	1.385838
C15	C23	1.387481
C16	C20	1.383305
C16	H28	1.082321
C17	C21	1.385366
C17	H29	1.082984
C18	C22	1.387503
C18	H30	1.082093
C19	C23	1.385288
C19	H31	1.081921
C20	H32	1.082513
C21	H33	1.082617
C22	H34	1.082134
C23	H35	1.082149
C24	H38	1.090409
C24	H37	1.086913
C24	H36	1.089868
C25	H39	1.086779
C25	H41	1.090079
C25	H40	1.090152
C26	H42	1.090101
C26	H43	1.086872
C26	H44	1.090479
C27	H45	1.089113
C27	H46	1.087040
C27	H47	1.090001

Solvation input


CPCM Dielectric	-0.03348839Eh
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	-2950.73604880	Eh
Nuclear Repulsion	3258.82293259	Eh
Electronic Energy	-6209.55898139	Eh
One Electron Energy	-10549.00908444	Eh
Two Electron Energy	4339.45010305	Eh
Potential Energy	-5893.30325136	Eh
Kinetic Energy	2942.56720256	Eh
Virial Ratio	2.00277610
Dispersion correction	-0.023489565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.16582	0.17693	0.01110
y	6.60013	-5.41456	1.18557
z	7.99824	-5.94838	2.04986
μ [Debye]			6.01908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7360488	Eh
Final Single Point Energy	-2950.75953837
CPCM Dielectric	-0.03348839	Eh
Nuclear Repulsion	3258.82293259	Eh
Dispersion correction	-0.023489565	Eh

Report data

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