Temephos_CONF9_octanol

Title:	Temephos_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392256
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_CONF9_octanol
S	0.085372	-3.480896	0.488241
S	-4.124516	1.665915	-1.263127
S	4.552889	1.806894	1.319313
P	-5.259367	1.005746	0.131780
P	5.342879	1.112068	-0.281528
O	-5.040051	-0.542549	0.548118
O	4.394736	0.192185	-1.214058
O	-6.829538	1.023722	-0.127677
O	-5.164429	1.701622	1.560341
O	5.873098	2.166794	-1.350847
O	6.609460	0.159859	-0.129705
C	-1.406264	-2.528373	0.468080
C	1.322099	-2.301436	0.026079
C	-3.814878	-1.166233	0.518192
C	3.390762	-0.625675	-0.751351
C	-2.474838	-2.970193	-0.302880
C	1.105305	-1.324926	-0.942129
C	-1.554437	-1.398997	1.269040
C	2.582018	-2.425070	0.602630
C	-3.684036	-2.290606	-0.277305
C	2.132873	-0.475375	-1.315771
C	-2.753853	-0.709105	1.289088
C	3.622959	-1.598498	0.207534
C	-7.370692	0.682647	-1.408112
C	-5.157519	3.129217	1.680380
C	5.104725	3.329909	-1.676714
C	7.675758	0.495086	0.765617
H	-2.368150	-3.842329	-0.934760
H	0.134651	-1.215829	-1.408649
H	-0.733891	-1.052241	1.883927
H	2.763384	-3.169585	1.367496
H	-4.517150	-2.632419	-0.878098
H	1.961653	0.288050	-2.064286
H	-2.862121	0.161167	1.923616
H	4.602497	-1.726406	0.650098
H	-7.018103	1.369185	-2.177790
H	-8.450849	0.767481	-1.319579
H	-7.114769	-0.339775	-1.688438
H	-6.086859	3.562275	1.309402
H	-5.059758	3.350564	2.740117
H	-4.313942	3.563794	1.143509
H	4.130380	3.061412	-2.086706
H	4.967100	3.965603	-0.801932
H	5.669306	3.873017	-2.430290
H	7.318820	0.559750	1.793665
H	8.406204	-0.306456	0.690301
H	8.148983	1.436421	0.485056

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	1.770371
S1	C12	1.769939
S2	P4	1.915587
S3	P5	1.915609
P4	O9	1.591868
P4	O8	1.591565
P4	O6	1.618226
P5	O7	1.617026
P5	O10	1.592803
P5	O11	1.591848
O6	C14	1.375110
O7	C15	1.375121
O8	C24	1.431326
O9	C25	1.432650
O10	C26	1.431581
O11	C27	1.432121
C12	C18	1.392473
C12	C16	1.389761
C13	C19	1.391076
C13	C17	1.392120
C14	C22	1.388892
C14	C20	1.383528
C15	C21	1.386883
C15	C23	1.385554
C16	C20	1.387318
C16	H28	1.082255
C17	C21	1.384645
C17	H29	1.082457
C18	C22	1.383818
C18	H30	1.082415
C19	C23	1.386680
C19	H31	1.082689
C20	H32	1.082528
C21	H33	1.082778
C22	H34	1.082461
C23	H35	1.082459
C24	H36	1.089981
C24	H37	1.087094
C24	H38	1.090608
C25	H41	1.090280
C25	H40	1.087012
C25	H39	1.090338
C26	H43	1.090088
C26	H44	1.087012
C26	H42	1.090657
C27	H45	1.090169
C27	H47	1.090306
C27	H46	1.087057

Solvation input


CPCM Dielectric	-0.03141197Eh
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	-2950.73696847	Eh
Nuclear Repulsion	3291.75662005	Eh
Electronic Energy	-6242.49358852	Eh
One Electron Energy	-10615.39215507	Eh
Two Electron Energy	4372.89856655	Eh
Potential Energy	-5893.28102183	Eh
Kinetic Energy	2942.54405337	Eh
Virial Ratio	2.00278430
Dispersion correction	-0.023156810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51558	0.08474	-0.43085
y	8.90888	-7.94289	0.96599
z	-1.63562	1.25637	-0.37925
μ [Debye]			2.85609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73696847	Eh
Final Single Point Energy	-2950.76012528
CPCM Dielectric	-0.03141197	Eh
Nuclear Repulsion	3291.75662005	Eh
Dispersion correction	-0.023156810	Eh

Report data

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