Temephos_CONF778_octanol

Title:	Temephos_CONF778_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392293
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_CONF778_octanol
S	-0.051591	-3.261663	-0.153207
S	-3.766432	2.441573	1.146339
S	6.637293	2.195341	-1.438592
P	-5.274559	1.339974	0.745756
P	5.520669	0.809030	-0.738247
O	-5.028818	-0.260295	0.897600
O	4.090503	0.752132	-1.485447
O	-5.833486	1.557350	-0.723958
O	-6.588511	1.486236	1.632346
O	6.002321	-0.699713	-0.895040
O	5.198229	0.872754	0.825033
C	-1.508362	-2.303170	0.149702
C	1.140536	-2.014702	-0.551970
C	-3.845532	-0.899054	0.629662
C	3.126567	-0.182556	-1.152990
C	-2.041651	-1.474277	-0.833699
C	1.210356	-0.808399	0.138568
C	-2.156387	-2.424047	1.372208
C	2.070901	-2.291420	-1.548266
C	-3.203735	-0.762043	-0.594368
C	2.197421	0.113295	-0.167796
C	-3.329273	-1.724268	1.613664
C	3.073232	-1.380357	-1.844465
C	-6.991447	0.872167	-1.225828
C	-6.535457	1.390783	3.059960
C	7.301837	-1.109476	-0.455851
C	4.952776	2.118539	1.483871
H	-1.547449	-1.372911	-1.791215
H	0.497021	-0.578117	0.919200
H	-1.749722	-3.063080	2.144966
H	2.016459	-3.217636	-2.105951
H	-3.608669	-0.124539	-1.369900
H	2.237674	1.057656	0.360054
H	-3.837882	-1.821599	2.564078
H	3.789847	-1.597155	-2.625663
H	-7.902106	1.289730	-0.798454
H	-6.949161	-0.198540	-1.025417
H	-6.998300	1.027811	-2.301541
H	-5.787159	2.068020	3.473168
H	-7.516754	1.676352	3.429417
H	-6.316649	0.370740	3.376320
H	7.370083	-1.095402	0.631768
H	7.445556	-2.126948	-0.810573
H	8.079752	-0.471472	-0.877594
H	4.805711	1.889350	2.536400
H	5.803728	2.791845	1.378510
H	4.058053	2.605688	1.095063

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	1.770619
S1	C12	1.769928
S2	P4	1.910087
S3	P5	1.912901
P4	O8	1.587360
P4	O9	1.591824
P4	O6	1.626132
P5	O7	1.614596
P5	O11	1.597458
P5	O10	1.591502
O6	C14	1.371120
O7	C15	1.383236
O8	C24	1.436044
O9	C25	1.431785
O10	C26	1.431620
O11	C27	1.430488
C12	C16	1.392314
C12	C18	1.388909
C13	C17	1.391720
C13	C19	1.390956
C14	C22	1.384110
C14	C20	1.388857
C15	C21	1.386163
C15	C23	1.384092
C16	H28	1.082288
C16	C20	1.383834
C17	H29	1.082249
C17	C21	1.384802
C18	C22	1.386958
C18	H30	1.082079
C19	C23	1.386520
C19	H31	1.082521
C20	H32	1.082512
C21	H33	1.082619
C22	H34	1.082332
C23	H35	1.082039
C24	H36	1.089177
C24	H38	1.086936
C24	H37	1.090122
C25	H39	1.090569
C25	H41	1.090160
C25	H40	1.086735
C26	H44	1.090902
C26	H43	1.087075
C26	H42	1.089849
C27	H46	1.090212
C27	H47	1.090420
C27	H45	1.087186

Solvation input


CPCM Dielectric	-0.03454011Eh
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	-2950.73617015	Eh
Nuclear Repulsion	3291.11470122	Eh
Electronic Energy	-6241.85087137	Eh
One Electron Energy	-10613.42950000	Eh
Two Electron Energy	4371.57862863	Eh
Potential Energy	-5893.29163010	Eh
Kinetic Energy	2942.55545995	Eh
Virial Ratio	2.00278014
Dispersion correction	-0.024008767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.16714	4.06434	-2.10280
y	-3.26435	1.63051	-1.63385
z	7.73827	-6.16525	1.57302
μ [Debye]			7.86135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73617015	Eh
Final Single Point Energy	-2950.76017892
CPCM Dielectric	-0.03454011	Eh
Nuclear Repulsion	3291.11470122	Eh
Dispersion correction	-0.024008767	Eh

Report data

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