Temephos_CONF155_octanol

Title:	Temephos_CONF155_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392561
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_CONF155_octanol
S	0.084048	-3.422097	0.384802
S	-4.275262	1.342175	2.769212
S	3.743274	1.730293	-2.286966
P	-5.323229	0.963758	1.217699
P	5.155253	1.159587	-1.126566
O	-4.534057	0.252553	-0.012868
O	5.038406	-0.351126	-0.562315
O	-5.999005	2.182086	0.446264
O	-6.572462	0.031060	1.518236
O	6.635893	1.147654	-1.709138
O	5.368430	1.951991	0.236312
C	-1.249226	-2.261367	0.286508
C	1.513724	-2.426576	0.076454
C	-3.456590	-0.587756	0.129286
C	3.846020	-1.004153	-0.359194
C	-2.385348	-2.520958	1.047155
C	2.394197	-2.818398	-0.924987
C	-1.232196	-1.158651	-0.562191
C	1.812125	-1.315751	0.861754
C	-3.495971	-1.695770	0.960588
C	3.566099	-2.109465	-1.142807
C	-2.326206	-0.312088	-0.624552
C	2.970300	-0.592527	0.635766
C	-5.235195	3.339467	0.090968
C	-7.432166	-0.469843	0.483781
C	6.916534	0.667226	-3.026896
C	5.407756	3.382092	0.268782
H	-2.413874	-3.369957	1.718842
H	2.165844	-3.673498	-1.547894
H	-0.365687	-0.944174	-1.174002
H	1.140289	-1.008130	1.652661
H	-4.378099	-1.925631	1.544980
H	4.253785	-2.413874	-1.921381
H	-2.306081	0.553300	-1.274877
H	3.201435	0.266668	1.252662
H	-4.463544	3.094483	-0.639895
H	-4.772373	3.788854	0.970075
H	-5.929989	4.050016	-0.349199
H	-6.868438	-0.992150	-0.289130
H	-8.109135	-1.173849	0.960819
H	-8.013899	0.333794	0.033110
H	6.634874	-0.380902	-3.136321
H	6.400352	1.262930	-3.779737
H	7.990239	0.762186	-3.169144
H	6.258986	3.766358	-0.294158
H	4.486341	3.810341	-0.126073
H	5.515386	3.664935	1.312972

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	1.769213
S1	C12	1.770473
S2	P4	1.910138
S3	P5	1.914659
P4	O8	1.592516
P4	O9	1.587713
P4	O6	1.625700
P5	O11	1.590844
P5	O10	1.591172
P5	O7	1.616875
O6	C14	1.373777
O7	C15	1.374586
O8	C24	1.431493
O9	C25	1.435302
O10	C26	1.430404
O11	C27	1.431010
C12	C18	1.391604
C12	C16	1.391670
C13	C19	1.392721
C13	C17	1.389835
C14	C22	1.386374
C14	C20	1.385752
C15	C23	1.387900
C15	C21	1.383517
C16	C20	1.386331
C16	H28	1.082948
C17	C21	1.386862
C17	H29	1.082291
C18	C22	1.384708
C18	H30	1.082197
C19	C23	1.384013
C19	H31	1.082372
C20	H32	1.082820
C21	H33	1.082476
C22	H34	1.082693
C23	H35	1.082682
C24	H37	1.090405
C24	H38	1.086906
C24	H36	1.090698
C25	H40	1.086958
C25	H39	1.089947
C25	H41	1.089656
C26	H44	1.087242
C26	H43	1.089989
C26	H42	1.090816
C27	H45	1.090484
C27	H47	1.087160
C27	H46	1.090098

Solvation input


CPCM Dielectric	-0.03298854Eh
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	-2950.73662513	Eh
Nuclear Repulsion	3293.61344248	Eh
Electronic Energy	-6244.35006761	Eh
One Electron Energy	-10618.81838608	Eh
Two Electron Energy	4374.46831846	Eh
Potential Energy	-5893.28696961	Eh
Kinetic Energy	2942.55034448	Eh
Virial Ratio	2.00278204
Dispersion correction	-0.023658660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.58964	-0.16366	0.42598
y	6.90203	-6.31080	0.59123
z	-7.82931	5.97140	-1.85791
μ [Debye]			5.07269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73662513	Eh
Final Single Point Energy	-2950.76028379
CPCM Dielectric	-0.03298854	Eh
Nuclear Repulsion	3293.61344248	Eh
Dispersion correction	-0.023658660	Eh

Report data

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