Temephos_CONF72_octanol

Title:	Temephos_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392310
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_CONF72_octanol
S	-0.026225	-2.510358	-0.443331
S	-6.790433	-0.814291	-0.769366
S	6.793543	-1.183318	0.425446
P	-6.244865	0.649016	0.339083
P	6.274217	0.576856	-0.120546
O	-4.683811	1.060740	0.272258
O	4.722920	0.973602	0.102779
O	-6.425127	0.500494	1.913139
O	-6.927831	2.061258	0.076428
O	6.991585	1.805871	0.591259
O	6.441688	0.954625	-1.657448
C	-1.396663	-1.412128	-0.210377
C	1.367465	-1.426519	-0.293144
C	-3.629383	0.196044	0.118840
C	3.645572	0.138007	-0.053014
C	-1.524247	-0.234697	-0.943021
C	1.479952	-0.509439	0.748491
C	-2.395599	-1.773800	0.684463
C	2.403850	-1.548863	-1.210296
C	-2.635305	0.571846	-0.774500
C	2.613149	0.275219	0.865185
C	-3.519388	-0.976491	0.848546
C	3.548811	-0.774108	-1.091655
C	-7.678920	0.102643	2.477231
C	-7.167517	2.542148	-1.249377
C	7.246592	1.810676	1.998804
C	7.643301	0.645200	-2.369963
H	-0.757782	0.057564	-1.649294
H	0.685854	-0.404336	1.476556
H	-2.301708	-2.678820	1.270501
H	2.325084	-2.245897	-2.034684
H	-2.735544	1.489251	-1.340596
H	2.700412	0.989346	1.674294
H	-4.276174	-1.266011	1.565644
H	4.333575	-0.875565	-1.829470
H	-7.513356	-0.029155	3.543460
H	-8.024507	-0.839066	2.049588
H	-8.438019	0.870471	2.325787
H	-6.234781	2.671294	-1.799227
H	-7.823286	1.867422	-1.799482
H	-7.654507	3.508559	-1.145114
H	6.316744	1.811961	2.568233
H	7.851548	0.952728	2.292501
H	7.795229	2.724953	2.211175
H	7.887247	-0.414641	-2.292001
H	7.459709	0.893180	-3.412422
H	8.481031	1.238657	-2.002843

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	1.771902
S1	C12	1.771575
S2	P4	1.915090
S3	P5	1.914685
P4	O8	1.591291
P4	O6	1.615819
P4	O9	1.590553
P5	O10	1.591151
P5	O7	1.616726
P5	O11	1.591485
O6	C14	1.372244
O7	C15	1.372286
O8	C24	1.431252
O9	C25	1.430547
O10	C26	1.430467
O11	C27	1.430837
C12	C16	1.392619
C12	C18	1.389035
C13	C17	1.392369
C13	C19	1.389327
C14	C20	1.388335
C14	C22	1.385427
C15	C21	1.388457
C15	C23	1.385674
C16	H28	1.082454
C16	C20	1.383243
C17	C21	1.383272
C17	H29	1.082459
C18	C22	1.387633
C18	H30	1.082274
C19	C23	1.387536
C19	H31	1.082440
C20	H32	1.082656
C21	H33	1.082705
C22	H34	1.082024
C23	H35	1.081905
C24	H36	1.087026
C24	H37	1.090470
C24	H38	1.090287
C25	H39	1.090417
C25	H41	1.087189
C25	H40	1.089910
C26	H44	1.087201
C26	H43	1.090094
C26	H42	1.090352
C27	H46	1.087162
C27	H47	1.090303
C27	H45	1.090344

Solvation input


CPCM Dielectric	-0.03126835Eh
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	-2950.73624135	Eh
Nuclear Repulsion	3214.18433941	Eh
Electronic Energy	-6164.92058076	Eh
One Electron Energy	-10459.95708594	Eh
Two Electron Energy	4295.03650518	Eh
Potential Energy	-5893.29251654	Eh
Kinetic Energy	2942.55627519	Eh
Virial Ratio	2.00277988
Dispersion correction	-0.022720352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03098	0.00919	-0.02179
y	9.08145	-6.88863	2.19282
z	1.46912	-1.11065	0.35847
μ [Debye]			5.64796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73624135	Eh
Final Single Point Energy	-2950.7589617
CPCM Dielectric	-0.03126835	Eh
Nuclear Repulsion	3214.18433941	Eh
Dispersion correction	-0.022720352	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License