Temephos_CONF743_octanol

Title:	Temephos_CONF743_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392301
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_CONF743_octanol
S	0.094663	-3.255064	0.648059
S	-4.617655	1.838840	2.677306
S	3.818845	2.303290	-1.377585
P	-5.334695	1.065682	1.081205
P	5.245723	1.051688	-1.112146
O	-4.296228	0.638809	-0.081142
O	4.906528	-0.501855	-1.406439
O	-6.273029	2.063317	0.278111
O	-6.134223	-0.306690	1.251663
O	6.551751	1.228868	-2.003158
O	5.857844	0.944957	0.352718
C	-1.192650	-2.058671	0.425482
C	1.508703	-2.384204	0.032337
C	-3.278923	-0.266745	0.128598
C	3.770549	-1.106800	-0.913538
C	-2.436246	-2.499948	-0.013038
C	2.647202	-2.304395	0.824439
C	-1.003993	-0.711458	0.722136
C	1.515223	-1.831616	-1.246311
C	-3.488265	-1.606293	-0.150345
C	3.786865	-1.670095	0.350400
C	-2.043804	0.188502	0.564005
C	2.640165	-1.176336	-1.715123
C	-6.847521	1.731618	-0.995626
C	-6.961073	-0.559287	2.391100
C	6.470944	1.539625	-3.398081
C	6.098511	2.111289	1.147873
H	-2.590911	-3.542147	-0.261856
H	2.649919	-2.727831	1.820389
H	-0.045006	-0.353116	1.073296
H	0.638856	-1.901122	-1.877764
H	-4.450692	-1.950750	-0.505485
H	4.675502	-1.618129	0.965420
H	-1.891570	1.238931	0.774449
H	2.645740	-0.739518	-2.705113
H	-6.108295	1.833482	-1.789298
H	-7.652548	2.442034	-1.166179
H	-7.260442	0.722780	-1.008933
H	-6.403783	-0.427018	3.318555
H	-7.834048	0.094128	2.396209
H	-7.288903	-1.593049	2.313897
H	7.483236	1.759985	-3.727513
H	6.085117	0.691546	-3.964693
H	5.839336	2.410920	-3.573782
H	6.393548	1.759447	2.133136
H	6.903236	2.713133	0.725161
H	5.198023	2.719062	1.238856

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	1.771163
S1	C12	1.771460
S2	P4	1.912971
S3	P5	1.916493
P4	O8	1.587673
P4	O6	1.616071
P4	O9	1.597406
P5	O11	1.591198
P5	O10	1.590913
P5	O7	1.617145
O6	C14	1.378016
O7	C15	1.378172
O8	C24	1.436131
O9	C25	1.430316
O10	C26	1.431401
O11	C27	1.431965
C12	C18	1.392328
C12	C16	1.390524
C13	C17	1.389235
C13	C19	1.392960
C14	C22	1.386488
C14	C20	1.384205
C15	C21	1.383874
C15	C23	1.387495
C16	H28	1.082594
C16	C20	1.387161
C17	H29	1.082230
C17	C21	1.387761
C18	H30	1.082302
C18	C22	1.384247
C19	C23	1.383716
C19	H31	1.082397
C20	H32	1.082146
C21	H33	1.081955
C22	H34	1.082064
C23	H35	1.082091
C24	H36	1.089379
C24	H37	1.087128
C24	H38	1.090154
C25	H39	1.090064
C25	H41	1.087243
C25	H40	1.090441
C26	H43	1.090481
C26	H42	1.087115
C26	H44	1.090392
C27	H46	1.090176
C27	H45	1.087006
C27	H47	1.090204

Solvation input


CPCM Dielectric	-0.03166406Eh
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	-2950.73620903	Eh
Nuclear Repulsion	3290.96733582	Eh
Electronic Energy	-6241.70354485	Eh
One Electron Energy	-10613.81430399	Eh
Two Electron Energy	4372.11075914	Eh
Potential Energy	-5893.29812356	Eh
Kinetic Energy	2942.56191452	Eh
Virial Ratio	2.00277795
Dispersion correction	-0.023445469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.56098	2.30449	-0.25649
y	1.04706	-1.77862	-0.73155
z	-3.99193	2.69601	-1.29592
μ [Debye]			3.83834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73620903	Eh
Final Single Point Energy	-2950.7596545
CPCM Dielectric	-0.03166406	Eh
Nuclear Repulsion	3290.96733582	Eh
Dispersion correction	-0.023445469	Eh

Report data

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