Temephos_CONF605_octanol

Title:	Temephos_CONF605_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392365
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_CONF605_octanol
S	0.089955	-3.231905	0.553653
S	-5.053386	1.343777	2.165153
S	7.111601	1.921033	-0.279695
P	-5.643649	0.856103	0.410022
P	5.550593	0.924943	-0.756147
O	-4.528190	0.271560	-0.603796
O	5.081119	-0.061962	0.430451
O	-6.266844	2.013634	-0.486324
O	-6.753164	-0.278550	0.285803
O	4.253145	1.764578	-1.160830
O	5.658576	-0.101227	-1.967862
C	-1.247053	-2.116318	0.239856
C	1.529509	-2.207141	0.460947
C	-3.465537	-0.530759	-0.271290
C	3.890551	-0.763342	0.397585
C	-2.419576	-2.292092	0.964513
C	2.663089	-2.742292	-0.141229
C	-1.196376	-1.142211	-0.753810
C	1.588589	-0.940818	1.036581
C	-3.539105	-1.516406	0.700149
C	3.851236	-2.027116	-0.164426
C	-2.295069	-0.336183	-0.992219
C	2.764082	-0.210680	0.988319
C	-5.657849	3.307752	-0.544635
C	-7.879499	-0.305764	1.168942
C	3.929099	2.993346	-0.503196
C	6.205358	0.302595	-3.227661
H	-2.474025	-3.041814	1.743618
H	2.627614	-3.722693	-0.598863
H	-0.298680	-0.998818	-1.341036
H	0.720209	-0.514062	1.521553
H	-4.446701	-1.695515	1.260766
H	4.734927	-2.457958	-0.616040
H	-2.251503	0.431162	-1.754765
H	2.810149	0.772742	1.438766
H	-4.641919	3.251110	-0.936984
H	-5.641029	3.778178	0.438503
H	-6.265575	3.906494	-1.218026
H	-8.509944	0.573289	1.032799
H	-8.449974	-1.195694	0.915806
H	-7.561411	-0.367490	2.209750
H	3.798045	2.854804	0.570356
H	4.700900	3.743146	-0.676414
H	2.991968	3.336566	-0.934217
H	6.257207	-0.590101	-3.845442
H	5.567675	1.039952	-3.715795
H	7.208519	0.712555	-3.106018

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	1.769478
S1	C12	1.769348
S2	P4	1.914868
S3	P5	1.912053
P4	O8	1.591127
P4	O9	1.591820
P4	O6	1.616715
P5	O7	1.613196
P5	O10	1.597538
P5	O11	1.591521
O6	C14	1.372409
O7	C15	1.382196
O8	C24	1.431439
O9	C25	1.431540
O10	C26	1.430860
O11	C27	1.431480
C12	C18	1.392417
C12	C16	1.389545
C13	C17	1.390685
C13	C19	1.392271
C14	C20	1.385859
C14	C22	1.388378
C15	C23	1.386843
C15	C21	1.383664
C16	C20	1.387416
C16	H28	1.082614
C17	C21	1.386978
C17	H29	1.082531
C18	H30	1.082245
C18	C22	1.383346
C19	C23	1.384635
C19	H31	1.082313
C20	H32	1.081713
C21	H33	1.081892
C22	H34	1.082679
C23	H35	1.082656
C24	H36	1.090532
C24	H38	1.086866
C24	H37	1.090020
C25	H39	1.090289
C25	H41	1.090079
C25	H40	1.086966
C26	H43	1.089900
C26	H42	1.090359
C26	H44	1.087103
C27	H46	1.090234
C27	H47	1.090503
C27	H45	1.086852

Solvation input


CPCM Dielectric	-0.03274037Eh
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	-2950.73539745	Eh
Nuclear Repulsion	3273.60268278	Eh
Electronic Energy	-6224.33808022	Eh
One Electron Energy	-10577.96834197	Eh
Two Electron Energy	4353.63026175	Eh
Potential Energy	-5893.29111874	Eh
Kinetic Energy	2942.55572129	Eh
Virial Ratio	2.00277979
Dispersion correction	-0.023275169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.59641	6.53493	-2.06149
y	7.76486	-6.90472	0.86014
z	-6.81088	5.26043	-1.55045
μ [Debye]			6.91138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73539745	Eh
Final Single Point Energy	-2950.75867261
CPCM Dielectric	-0.03274037	Eh
Nuclear Repulsion	3273.60268278	Eh
Dispersion correction	-0.023275169	Eh

Report data

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