Temephos_CONF859_octanol

Title:	Temephos_CONF859_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392268
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_CONF859_octanol
S	-0.082521	-3.031548	-0.240214
S	-6.109202	0.090646	-2.058601
S	6.831737	-1.107890	0.020046
P	-5.799479	1.056850	-0.440152
P	5.852567	0.513305	0.282836
O	-4.878711	0.303138	0.666681
O	4.489256	0.708160	-0.564664
O	-7.044352	1.431234	0.476416
O	-5.118649	2.468323	-0.680878
O	5.300804	0.779130	1.759075
O	6.663523	1.804338	-0.161019
C	-1.482469	-1.979389	0.016416
C	1.257178	-1.877167	-0.319441
C	-3.758361	-0.439942	0.397228
C	3.433525	-0.172960	-0.456497
C	-1.680169	-0.822006	-0.730521
C	2.242447	-2.075999	-1.280170
C	-2.437693	-2.360841	0.951415
C	1.376120	-0.821313	0.580919
C	-2.803872	-0.038978	-0.528974
C	3.343105	-1.233244	-1.340973
C	-3.584861	-1.602848	1.129108
C	2.456098	0.040900	0.504973
C	-8.036057	0.457249	0.816873
C	-4.783289	3.368448	0.385396
C	6.058242	0.412694	2.916218
C	6.082659	3.117486	-0.182100
H	-0.951957	-0.513236	-1.469218
H	2.155171	-2.886436	-1.992530
H	-2.293386	-3.251196	1.549900
H	0.624188	-0.657832	1.342083
H	-2.916795	0.874115	-1.098500
H	4.105843	-1.387553	-2.092668
H	-4.330742	-1.904609	1.853257
H	2.532232	0.875273	1.189583
H	-8.505224	0.048240	-0.078176
H	-8.786861	0.971586	1.411092
H	-7.608830	-0.354488	1.406439
H	-4.114553	4.113366	-0.038374
H	-5.675545	3.864527	0.765684
H	-4.270688	2.860265	1.202140
H	6.192081	-0.667383	2.967762
H	7.033367	0.900606	2.927391
H	5.485462	0.746222	3.777999
H	6.910043	3.822451	-0.202118
H	5.477476	3.253240	-1.077660
H	5.475806	3.312888	0.702070

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	1.770216
S1	C12	1.769958
S2	P4	1.910198
S3	P5	1.912095
P4	O8	1.590588
P4	O9	1.585476
P4	O6	1.625108
P5	O10	1.598245
P5	O7	1.617047
P5	O11	1.587899
O6	C14	1.371115
O7	C15	1.379362
O8	C24	1.431096
O9	C25	1.435142
O10	C26	1.430723
O11	C27	1.436038
C12	C16	1.391595
C12	C18	1.390029
C13	C19	1.392703
C13	C17	1.390428
C14	C22	1.384955
C14	C20	1.389126
C15	C21	1.383718
C15	C23	1.387633
C16	H28	1.082268
C16	C20	1.384364
C17	C21	1.387581
C17	H29	1.082535
C18	C22	1.386406
C18	H30	1.082470
C19	C23	1.384027
C19	H31	1.082358
C20	H32	1.082058
C21	H33	1.081955
C22	H34	1.082492
C23	H35	1.081973
C24	H37	1.086897
C24	H38	1.090426
C24	H36	1.090192
C25	H39	1.087056
C25	H40	1.089419
C25	H41	1.089991
C26	H43	1.090436
C26	H44	1.087191
C26	H42	1.089558
C27	H45	1.087171
C27	H46	1.089359
C27	H47	1.090050

Solvation input


CPCM Dielectric	-0.03487096Eh
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	-2950.73581716	Eh
Nuclear Repulsion	3263.79481606	Eh
Electronic Energy	-6214.53063322	Eh
One Electron Energy	-10558.52856825	Eh
Two Electron Energy	4343.99793503	Eh
Potential Energy	-5893.28964169	Eh
Kinetic Energy	2942.55382454	Eh
Virial Ratio	2.00278058
Dispersion correction	-0.023765601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.64752	1.81846	-0.82906
y	12.68954	-9.99498	2.69456
z	12.70488	-9.72915	2.97573
μ [Debye]			10.41920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73581716	Eh
Final Single Point Energy	-2950.75958276
CPCM Dielectric	-0.03487096	Eh
Nuclear Repulsion	3263.79481606	Eh
Dispersion correction	-0.023765601	Eh

Report data

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