Temephos_CONF302_octanol

Title:	Temephos_CONF302_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392486
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_CONF302_octanol
S	0.151318	-3.339522	0.743104
S	-5.145604	1.097241	2.210534
S	5.693371	0.999609	1.256749
P	-5.332565	0.881779	0.314834
P	5.309700	1.250549	-0.601918
O	-4.974491	-0.574994	-0.289660
O	4.514988	0.055026	-1.347627
O	-4.438847	1.815262	-0.614622
O	-6.786176	1.084625	-0.298838
O	4.399105	2.490128	-1.014282
O	6.549917	1.420426	-1.582849
C	-1.340966	-2.443046	0.421205
C	1.408961	-2.268405	0.108846
C	-3.760745	-1.179991	-0.036411
C	3.482983	-0.678522	-0.819628
C	-2.394770	-2.599995	1.317220
C	1.495729	-0.933563	0.492346
C	-1.514831	-1.656953	-0.714409
C	2.370473	-2.799661	-0.742671
C	-3.610934	-1.975962	1.085938
C	2.516129	-0.129625	0.014766
C	-2.718289	-1.008855	-0.934400
C	3.418445	-2.011429	-1.191691
C	-4.189682	3.182051	-0.269482
C	-7.954672	0.593111	0.365701
C	4.608699	3.785299	-0.439438
C	7.742086	0.645459	-1.416257
H	-2.272080	-3.203609	2.207939
H	0.758399	-0.506085	1.159728
H	-0.713309	-1.537738	-1.431708
H	2.308861	-3.832727	-1.059588
H	-4.431068	-2.105046	1.779896
H	2.541713	0.913008	0.301793
H	-2.851707	-0.395642	-1.816352
H	4.172834	-2.427753	-1.846970
H	-5.117568	3.750214	-0.196149
H	-3.581726	3.596967	-1.069643
H	-3.644442	3.254604	0.671681
H	-8.062390	1.039207	1.355094
H	-8.803765	0.878717	-0.250438
H	-7.932178	-0.493780	0.458999
H	4.423483	3.770944	0.634563
H	5.619453	4.147949	-0.630289
H	3.896860	4.453679	-0.917522
H	8.384326	0.881712	-2.261466
H	8.252866	0.910743	-0.490716
H	7.529725	-0.424203	-1.420311

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	1.769531
S1	C12	1.770367
S2	P4	1.917044
S3	P5	1.914371
P4	O8	1.591858
P4	O9	1.590825
P4	O6	1.617349
P5	O10	1.592414
P5	O11	1.590353
P5	O7	1.617691
O6	C14	1.379614
O7	C15	1.371827
O8	C24	1.431544
O9	C25	1.431286
O10	C26	1.432426
O11	C27	1.431640
C12	C16	1.392113
C12	C18	1.392045
C13	C17	1.391547
C13	C19	1.389899
C14	C22	1.386501
C14	C20	1.384081
C15	C21	1.390075
C15	C23	1.385365
C16	C20	1.386349
C16	H28	1.082951
C17	C21	1.384057
C17	H29	1.082493
C18	C22	1.384463
C18	H30	1.082205
C19	C23	1.386064
C19	H31	1.082339
C20	H32	1.082063
C21	H33	1.081722
C22	H34	1.082437
C23	H35	1.082506
C24	H36	1.090486
C24	H37	1.087209
C24	H38	1.090109
C25	H39	1.090644
C25	H40	1.087270
C25	H41	1.091120
C26	H42	1.089949
C26	H43	1.090671
C26	H44	1.087203
C27	H45	1.087504
C27	H46	1.089907
C27	H47	1.090546

Solvation input


CPCM Dielectric	-0.03049311Eh
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	-2950.73584022	Eh
Nuclear Repulsion	3284.90686046	Eh
Electronic Energy	-6235.64270068	Eh
One Electron Energy	-10601.37574443	Eh
Two Electron Energy	4365.73304375	Eh
Potential Energy	-5893.28647080	Eh
Kinetic Energy	2942.55063058	Eh
Virial Ratio	2.00278167
Dispersion correction	-0.022934001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.25175	-0.13011	0.12165
y	10.04848	-8.70206	1.34642
z	-4.67387	3.11731	-1.55656
μ [Debye]			5.24037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73584022	Eh
Final Single Point Energy	-2950.75877422
CPCM Dielectric	-0.03049311	Eh
Nuclear Repulsion	3284.90686046	Eh
Dispersion correction	-0.022934001	Eh

Report data

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