Temephos_CONF517_octanol

Title:	Temephos_CONF517_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392412
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_CONF517_octanol
S	-0.012449	-2.667557	-0.468362
S	-6.862321	-0.929627	0.022605
S	6.844528	-1.056672	-0.212018
P	-6.028088	0.794759	0.012764
P	6.065501	0.629571	0.257585
O	-4.576530	0.903714	0.715133
O	4.639480	0.987606	-0.417140
O	-6.786930	1.976025	0.762437
O	-5.710648	1.441955	-1.406124
O	5.735797	0.877902	1.793645
O	6.886261	1.939073	-0.123495
C	-1.366728	-1.577429	-0.125445
C	1.365054	-1.552990	-0.435799
C	-3.538163	0.051610	0.405407
C	3.576870	0.109243	-0.401578
C	-1.548478	-0.399193	-0.845035
C	1.546684	-0.652555	0.610757
C	-2.286903	-1.936475	0.852058
C	2.306344	-1.621181	-1.456470
C	-2.628526	0.422590	-0.574227
C	2.646729	0.187398	0.624834
C	-3.384498	-1.127910	1.112524
C	3.423139	-0.797659	-1.435583
C	-7.509621	1.752233	1.977069
C	-6.654935	1.370246	-2.480220
C	6.569623	0.355408	2.833706
C	7.555186	2.051068	-1.384346
H	-0.843723	-0.112765	-1.615039
H	0.827376	-0.596174	1.417690
H	-2.149080	-2.844503	1.424798
H	2.171267	-2.311096	-2.279561
H	-2.757979	1.347888	-1.120492
H	2.775412	0.900822	1.428471
H	-4.095095	-1.403104	1.880454
H	4.149962	-0.845351	-2.235661
H	-6.843264	1.440418	2.781898
H	-8.288569	1.002361	1.838987
H	-7.968844	2.701395	2.242016
H	-7.570007	1.910925	-2.237336
H	-6.181588	1.837661	-3.339900
H	-6.897365	0.335269	-2.721909
H	6.637795	-0.730574	2.773160
H	7.570225	0.786314	2.792771
H	6.099355	0.633991	3.773451
H	8.058746	3.014479	-1.383234
H	8.294248	1.259170	-1.508206
H	6.846642	2.019383	-2.212861

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	1.772240
S1	C12	1.772017
S2	P4	1.915607
S3	P5	1.915940
P4	O6	1.616235
P4	O9	1.591501
P4	O8	1.591616
P5	O11	1.591749
P5	O10	1.590551
P5	O7	1.617708
O6	C14	1.378484
O7	C15	1.378733
O8	C24	1.430977
O9	C25	1.431958
O10	C26	1.431780
O11	C27	1.431694
C12	C16	1.392510
C12	C18	1.389658
C13	C19	1.390125
C13	C17	1.392499
C14	C22	1.383797
C14	C20	1.387353
C15	C21	1.387369
C15	C23	1.383933
C16	H28	1.082417
C16	C20	1.383896
C17	C21	1.384131
C17	H29	1.082462
C18	C22	1.387925
C18	H30	1.082378
C19	C23	1.387752
C19	H31	1.082454
C20	H32	1.082285
C21	H33	1.082296
C22	H34	1.081849
C23	H35	1.081976
C24	H36	1.090417
C24	H38	1.087194
C24	H37	1.090016
C25	H40	1.087007
C25	H39	1.090267
C25	H41	1.090121
C26	H43	1.090211
C26	H44	1.087144
C26	H42	1.089803
C27	H45	1.087076
C27	H46	1.090255
C27	H47	1.090631

Solvation input


CPCM Dielectric	-0.02977722Eh
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	-2950.73648307	Eh
Nuclear Repulsion	3237.25350973	Eh
Electronic Energy	-6187.98999280	Eh
One Electron Energy	-10506.21934114	Eh
Two Electron Energy	4318.22934833	Eh
Potential Energy	-5893.29988628	Eh
Kinetic Energy	2942.56340321	Eh
Virial Ratio	2.00277754
Dispersion correction	-0.022853953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32548	0.24082	-0.08466
y	8.87360	-6.82883	2.04477
z	1.33645	-1.03590	0.30055
μ [Debye]			5.25763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73648307	Eh
Final Single Point Energy	-2950.75933702
CPCM Dielectric	-0.02977722	Eh
Nuclear Repulsion	3237.25350973	Eh
Dispersion correction	-0.022853953	Eh

Report data

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