Temephos_CONF102_octanol

Title:	Temephos_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392607
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_CONF102_octanol
S	0.156117	-3.933164	0.424973
S	-4.046659	1.143712	2.867720
S	2.787662	1.890872	-1.938772
P	-4.526527	1.130585	1.012308
P	4.428968	1.350347	-1.113222
O	-4.520135	-0.309713	0.276305
O	4.596438	-0.231421	-0.815869
O	-3.617272	1.978383	0.019699
O	-5.987545	1.630946	0.630600
O	5.772645	1.642734	-1.914259
O	4.773258	1.942681	0.323140
C	-1.227067	-2.824746	0.371188
C	1.483827	-2.812995	0.074052
C	-3.418024	-1.137605	0.319664
C	3.550750	-1.066786	-0.504307
C	-2.205829	-2.921264	1.353463
C	2.331738	-3.066846	-0.996341
C	-1.365343	-1.889214	-0.651085
C	1.694513	-1.689789	0.869397
C	-3.309960	-2.081017	1.326000
C	3.370604	-2.193925	-1.286793
C	-2.451947	-1.033032	-0.670174
C	2.720755	-0.809279	0.578587
C	-3.150660	3.285414	0.370921
C	-7.126732	1.278587	1.422403
C	5.856775	1.383377	-3.319757
C	4.655319	3.344748	0.591338
H	-2.106121	-3.640005	2.156792
H	2.173732	-3.933589	-1.624818
H	-0.620395	-1.813893	-1.432770
H	1.049209	-1.490132	1.715133
H	-4.071666	-2.155868	2.090788
H	4.025199	-2.383067	-2.127932
H	-2.555156	-0.304397	-1.463769
H	2.877115	0.058054	1.206825
H	-2.555654	3.636385	-0.468448
H	-2.528408	3.252493	1.265118
H	-3.982110	3.972558	0.530562
H	-7.028205	1.655606	2.440656
H	-7.988379	1.743544	0.949501
H	-7.274444	0.198316	1.447236
H	5.657060	0.334772	-3.544427
H	5.161042	2.011989	-3.875506
H	6.874297	1.621750	-3.618787
H	3.641062	3.696910	0.401342
H	4.890157	3.479367	1.644220
H	5.360198	3.921401	-0.008481

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	1.772213
S1	C12	1.773325
S2	P4	1.916507
S3	P5	1.915094
P4	O8	1.590842
P4	O9	1.590797
P4	O6	1.617467
P5	O11	1.591393
P5	O10	1.591420
P5	O7	1.618164
O6	C14	1.379106
O7	C15	1.374179
O8	C24	1.431577
O9	C25	1.431383
O10	C26	1.431701
O11	C27	1.432352
C12	C16	1.390020
C12	C18	1.392617
C13	C19	1.392320
C13	C17	1.388933
C14	C20	1.383624
C14	C22	1.387090
C15	C23	1.388474
C15	C21	1.383900
C16	H28	1.082528
C16	C20	1.387759
C17	C21	1.387658
C17	H29	1.082217
C18	C22	1.383517
C18	H30	1.082429
C19	C23	1.383127
C19	H31	1.082381
C20	H32	1.081989
C21	H33	1.082490
C22	H34	1.082291
C23	H35	1.082311
C24	H36	1.087085
C24	H38	1.090395
C24	H37	1.089894
C25	H41	1.090606
C25	H40	1.087316
C25	H39	1.090271
C26	H42	1.090841
C26	H44	1.087010
C26	H43	1.089979
C27	H45	1.090337
C27	H47	1.090489
C27	H46	1.087121

Solvation input


CPCM Dielectric	-0.03027581Eh
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	-2950.73642098	Eh
Nuclear Repulsion	3366.37657431	Eh
Electronic Energy	-6317.11299529	Eh
One Electron Energy	-10764.69936185	Eh
Two Electron Energy	4447.58636656	Eh
Potential Energy	-5893.30510687	Eh
Kinetic Energy	2942.56868589	Eh
Virial Ratio	2.00277572
Dispersion correction	-0.023651290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.22295	-0.70261	0.52034
y	11.00422	-9.66444	1.33978
z	-2.59733	1.88663	-0.71070
μ [Debye]			4.07551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73642098	Eh
Final Single Point Energy	-2950.76007227
CPCM Dielectric	-0.03027581	Eh
Nuclear Repulsion	3366.37657431	Eh
Dispersion correction	-0.023651290	Eh

Report data

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