Temephos_CONF623_octanol

Title:	Temephos_CONF623_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392357
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_CONF623_octanol
S	-0.073631	-3.029175	-1.016967
S	-6.410156	-0.221690	-0.976220
S	7.496532	0.956170	0.642126
P	-5.673752	0.971216	0.326861
P	5.613389	0.763688	0.364276
O	-4.062810	1.109992	0.347427
O	5.105649	-0.731157	0.699701
O	-5.945774	0.653741	1.862553
O	-6.092384	2.503563	0.237458
O	4.632212	1.625130	1.275977
O	5.058927	1.090484	-1.096827
C	-1.262589	-1.786255	-0.595385
C	1.441387	-2.270854	-0.497606
C	-3.175165	0.112015	0.034650
C	3.874933	-1.212218	0.292676
C	-1.195037	-0.513803	-1.157224
C	1.536281	-1.538144	0.681981
C	-2.297427	-2.099314	0.276421
C	2.578143	-2.475631	-1.272554
C	-2.146615	0.437518	-0.839191
C	2.749941	-0.996979	1.073263
C	-3.262380	-1.153077	0.592159
C	3.798844	-1.953359	-0.874155
C	-7.265976	0.348247	2.324287
C	-6.206349	3.167214	-1.025088
C	4.798237	3.041268	1.396479
C	5.824762	0.801939	-2.270045
H	-0.398558	-0.260658	-1.845114
H	0.664622	-1.381072	1.304036
H	-2.352353	-3.081649	0.727028
H	2.517662	-3.036745	-2.196473
H	-2.096770	1.428827	-1.271358
H	2.818224	-0.434617	1.995144
H	-4.049507	-1.405704	1.290607
H	4.684249	-2.121508	-1.473910
H	-7.181454	0.135522	3.387099
H	-7.668391	-0.527287	1.813743
H	-7.940721	1.193107	2.182147
H	-5.259432	3.158904	-1.566539
H	-6.980254	2.708028	-1.640082
H	-6.482469	4.196656	-0.809890
H	4.052396	3.383189	2.109670
H	5.791781	3.288460	1.772177
H	4.635439	3.542071	0.441650
H	6.745704	1.384837	-2.286930
H	6.070533	-0.258021	-2.343570
H	5.206278	1.081984	-3.119225

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	1.772023
S1	C12	1.770933
S2	P4	1.913984
S3	P5	1.913237
P4	O8	1.591583
P4	O6	1.617039
P4	O9	1.591016
P5	O11	1.596573
P5	O10	1.592479
P5	O7	1.613961
O6	C14	1.371751
O7	C15	1.382661
O8	C24	1.431593
O9	C25	1.430889
O10	C26	1.430920
O11	C27	1.430455
C12	C18	1.388863
C12	C16	1.392609
C13	C19	1.390932
C13	C17	1.391867
C14	C22	1.385237
C14	C20	1.388332
C15	C21	1.386092
C15	C23	1.384404
C16	H28	1.082430
C16	C20	1.382627
C17	C21	1.385255
C17	H29	1.082319
C18	C22	1.387872
C18	H30	1.082149
C19	C23	1.386218
C19	H31	1.082651
C20	H32	1.082565
C21	H33	1.082025
C22	H34	1.082229
C23	H35	1.082554
C24	H38	1.090538
C24	H36	1.087182
C24	H37	1.090483
C25	H41	1.087338
C25	H39	1.090821
C25	H40	1.089953
C26	H44	1.090415
C26	H43	1.090588
C26	H42	1.087120
C27	H46	1.090562
C27	H45	1.090041
C27	H47	1.087223

Solvation input


CPCM Dielectric	-0.03318758Eh
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	-2950.73568823	Eh
Nuclear Repulsion	3272.52335577	Eh
Electronic Energy	-6223.25904400	Eh
One Electron Energy	-10575.95873104	Eh
Two Electron Energy	4352.69968704	Eh
Potential Energy	-5893.29822939	Eh
Kinetic Energy	2942.56254117	Eh
Virial Ratio	2.00277756
Dispersion correction	-0.023517648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.76903	5.11648	-1.65255
y	10.94158	-9.07130	1.87029
z	-2.23506	1.79880	-0.43626
μ [Debye]			6.43995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73568823	Eh
Final Single Point Energy	-2950.75920588
CPCM Dielectric	-0.03318758	Eh
Nuclear Repulsion	3272.52335577	Eh
Dispersion correction	-0.023517648	Eh

Report data

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