Temephos_CONF64_octanol

Title:	Temephos_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392347
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_CONF64_octanol
S	0.144540	-2.803903	0.554600
S	-6.287164	-0.647861	1.679644
S	5.202671	1.796213	1.232398
P	-6.029770	0.453554	0.135893
P	5.972785	1.003392	-0.331803
O	-4.498166	0.758450	-0.280906
O	4.997374	0.071939	-1.224758
O	-6.618825	1.931453	0.183975
O	-6.602368	-0.070907	-1.253685
O	6.550282	1.988467	-1.442586
O	7.200539	0.011236	-0.130354
C	-1.215643	-1.705961	0.277285
C	1.552858	-1.860747	0.041552
C	-3.441871	-0.097009	-0.082698
C	3.868972	-0.562322	-0.760121
C	-1.239318	-0.417281	0.805008
C	2.748028	-2.068292	0.722745
C	-2.317903	-2.179966	-0.424138
C	1.528717	-0.997691	-1.050343
C	-2.347401	0.390229	0.617633
C	3.911998	-1.433067	0.316200
C	-3.439438	-1.381736	-0.599167
C	2.680924	-0.333524	-1.437380
C	-6.485503	2.740885	1.356913
C	-7.944231	-0.560692	-1.354702
C	5.820773	3.153758	-1.840128
C	8.280157	0.346678	0.748354
H	-0.394105	-0.037960	1.364763
H	2.781385	-2.728626	1.580135
H	-2.308291	-3.176145	-0.847042
H	0.613088	-0.830906	-1.602751
H	-2.366359	1.394114	1.022433
H	4.837757	-1.622885	0.843995
H	-4.284785	-1.759701	-1.159471
H	2.659239	0.346414	-2.279710
H	-5.437158	2.914090	1.603088
H	-6.986793	2.282460	2.209409
H	-6.959035	3.693313	1.132241
H	-8.069341	-0.916015	-2.374215
H	-8.115600	-1.385895	-0.663119
H	-8.667752	0.231696	-1.161060
H	4.857660	2.888826	-2.277998
H	5.662477	3.824835	-0.995762
H	6.424969	3.657313	-2.590382
H	8.815992	1.229375	0.398526
H	7.921901	0.517784	1.763685
H	8.956386	-0.504344	0.747164

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	1.770910
S1	C12	1.769881
S2	P4	1.913775
S3	P5	1.915298
P4	O9	1.591809
P4	O6	1.616321
P4	O8	1.591692
P5	O7	1.617529
P5	O10	1.593021
P5	O11	1.591331
O6	C14	1.373629
O7	C15	1.375306
O8	C24	1.431341
O9	C25	1.432023
O10	C26	1.431128
O11	C27	1.431860
C12	C18	1.389839
C12	C16	1.392748
C13	C17	1.391233
C13	C19	1.392007
C14	C22	1.384655
C14	C20	1.387706
C15	C23	1.386538
C15	C21	1.385105
C16	C20	1.383846
C16	H28	1.082402
C17	C21	1.386945
C17	H29	1.082715
C18	C22	1.387677
C18	H30	1.082272
C19	C23	1.385098
C19	H31	1.082288
C20	H32	1.082593
C21	H33	1.082418
C22	H34	1.082317
C23	H35	1.082731
C24	H36	1.090701
C24	H38	1.087120
C24	H37	1.090043
C25	H39	1.086883
C25	H40	1.090236
C25	H41	1.090348
C26	H43	1.090117
C26	H44	1.086969
C26	H42	1.090645
C27	H46	1.090193
C27	H45	1.090254
C27	H47	1.086980

Solvation input


CPCM Dielectric	-0.03175469Eh
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	-2950.73634316	Eh
Nuclear Repulsion	3236.68477403	Eh
Electronic Energy	-6187.42111719	Eh
One Electron Energy	-10504.98709745	Eh
Two Electron Energy	4317.56598026	Eh
Potential Energy	-5893.27983942	Eh
Kinetic Energy	2942.54349627	Eh
Virial Ratio	2.00278427
Dispersion correction	-0.022927002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25466	0.29250	0.03784
y	8.44993	-7.02357	1.42636
z	-3.19355	2.04253	-1.15102
μ [Debye]			4.65974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73634316	Eh
Final Single Point Energy	-2950.75927016
CPCM Dielectric	-0.03175469	Eh
Nuclear Repulsion	3236.68477403	Eh
Dispersion correction	-0.022927002	Eh

Report data

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