Temephos_CONF643_octanol

Title:	Temephos_CONF643_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392345
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_CONF643_octanol
S	0.166134	-2.977287	1.051339
S	-6.855851	1.613585	-1.318376
S	5.220981	1.942582	1.292194
P	-5.791166	0.662962	-0.043603
P	5.707569	0.972864	-0.286434
O	-4.873608	-0.457734	-0.755964
O	4.497663	0.376044	-1.178214
O	-6.544177	-0.223431	1.042047
O	-4.809846	1.525935	0.869061
O	6.512099	1.766942	-1.406985
O	6.600071	-0.331455	-0.096044
C	-1.317647	-2.173093	0.515958
C	1.428013	-1.937630	0.371173
C	-3.708880	-1.010537	-0.273641
C	3.492983	-0.390542	-0.626256
C	-2.335444	-1.965211	1.437112
C	1.339748	-0.548300	0.405318
C	-1.511714	-1.807470	-0.813978
C	2.560140	-2.543090	-0.162821
C	-3.541140	-1.399005	1.045847
C	2.366166	0.227458	-0.105053
C	-2.695701	-1.209341	-1.203618
C	3.604472	-1.769902	-0.648177
C	-7.656590	0.286624	1.783763
C	-4.113227	2.665207	0.351599
C	6.126010	3.088497	-1.801364
C	7.633924	-0.388757	0.892480
H	-2.197869	-2.242326	2.474368
H	0.468254	-0.062783	0.824917
H	-0.735280	-1.977139	-1.548843
H	2.632793	-3.622163	-0.210328
H	-4.325198	-1.274108	1.779371
H	2.289843	1.306644	-0.096054
H	-2.843823	-0.913000	-2.234317
H	4.481763	-2.242988	-1.069838
H	-8.448140	0.627297	1.116237
H	-7.353690	1.104201	2.438428
H	-8.028176	-0.536528	2.388778
H	-3.427681	2.383651	-0.448314
H	-4.813147	3.414681	-0.016997
H	-3.543595	3.080402	1.179132
H	6.832856	3.401881	-2.565483
H	5.119825	3.098736	-2.221787
H	6.175911	3.779846	-0.960058
H	8.402760	0.361600	0.706945
H	7.226190	-0.251955	1.893986
H	8.077272	-1.378523	0.817979

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	1.770833
S1	C12	1.770584
S2	P4	1.913710
S3	P5	1.915512
P4	O6	1.614104
P4	O9	1.593947
P4	O8	1.591023
P5	O7	1.617201
P5	O10	1.591686
P5	O11	1.591872
O6	C14	1.376524
O7	C15	1.379019
O8	C24	1.431000
O9	C25	1.432126
O10	C26	1.432169
O11	C27	1.431543
C12	C16	1.388398
C12	C18	1.392865
C13	C17	1.392550
C13	C19	1.390483
C14	C22	1.389573
C14	C20	1.385674
C15	C23	1.384032
C15	C21	1.386828
C16	C20	1.388301
C16	H28	1.082414
C17	H29	1.082262
C17	C21	1.384129
C18	C22	1.382535
C18	H30	1.082434
C19	H31	1.082559
C19	C23	1.387090
C20	H32	1.080927
C21	H33	1.081919
C22	H34	1.082635
C23	H35	1.082242
C24	H37	1.090306
C24	H36	1.090046
C24	H38	1.087060
C25	H40	1.089707
C25	H39	1.090462
C25	H41	1.087050
C26	H44	1.090069
C26	H42	1.087069
C26	H43	1.090536
C27	H46	1.089943
C27	H47	1.087081
C27	H45	1.090215

Solvation input


CPCM Dielectric	-0.03076470Eh
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	-2950.73475091	Eh
Nuclear Repulsion	3263.68488369	Eh
Electronic Energy	-6214.41963459	Eh
One Electron Energy	-10558.31955276	Eh
Two Electron Energy	4343.89991817	Eh
Potential Energy	-5893.28907615	Eh
Kinetic Energy	2942.55432524	Eh
Virial Ratio	2.00278004
Dispersion correction	-0.023226641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.81102	-4.53315	1.27787
y	6.51236	-5.90929	0.60307
z	3.62599	-3.03026	0.59573
μ [Debye]			3.89778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73475091	Eh
Final Single Point Energy	-2950.75797755
CPCM Dielectric	-0.0307647	Eh
Nuclear Repulsion	3263.68488369	Eh
Dispersion correction	-0.023226641	Eh

Report data

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