Temephos_CONF443_octanol

Title:	Temephos_CONF443_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392453
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_CONF443_octanol
S	0.091896	-3.278037	-0.266142
S	-5.252791	1.087631	-1.481750
S	4.151881	2.683417	-0.124105
P	-5.538873	0.872634	0.399803
P	5.357315	1.221471	-0.385832
O	-4.269705	0.402469	1.283348
O	4.872680	0.023602	-1.359267
O	-6.620746	-0.197548	0.868318
O	-5.985705	2.163904	1.216881
O	6.709007	1.649798	-1.101253
O	5.752393	0.383453	0.917787
C	-1.182512	-2.127164	0.162597
C	1.488397	-2.236852	-0.573624
C	-3.279267	-0.455757	0.874525
C	3.745912	-0.721817	-1.082771
C	-0.943372	-0.994946	0.936834
C	2.721173	-2.625174	-0.061585
C	-2.481859	-2.419976	-0.235447
C	1.398058	-1.092497	-1.361875
C	-1.985607	-0.148797	1.271606
C	3.857200	-1.874220	-0.324431
C	-3.536681	-1.597922	0.133342
C	2.522832	-0.321763	-1.600497
C	-7.869685	-0.326501	0.178512
C	-5.406055	3.443938	0.942586
C	7.721887	0.701125	-1.471578
C	5.952952	1.032537	2.177630
H	0.057241	-0.755862	1.272573
H	2.802956	-3.510987	0.555203
H	-2.685884	-3.294636	-0.840153
H	0.449007	-0.789422	-1.784761
H	-1.796251	0.741390	1.857897
H	4.816458	-2.186725	0.066353
H	-4.541446	-1.862637	-0.167868
H	2.452324	0.571426	-2.207073
H	-8.439566	0.602631	0.208166
H	-8.428804	-1.102650	0.694676
H	-7.714928	-0.624562	-0.858436
H	-5.623231	3.761485	-0.077327
H	-5.858311	4.144388	1.639934
H	-4.326621	3.434103	1.097288
H	7.919316	-0.017971	-0.676609
H	7.439204	0.172227	-2.380973
H	8.626944	1.273187	-1.659566
H	6.278452	0.262940	2.873091
H	6.722561	1.802368	2.114267
H	5.025568	1.476310	2.538310

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	1.768849
S1	C12	1.769870
S2	P4	1.915283
S3	P5	1.912814
P4	O8	1.592245
P4	O6	1.616321
P4	O9	1.592060
P5	O10	1.588195
P5	O11	1.599307
P5	O7	1.617819
O6	C14	1.372828
O7	C15	1.379023
O8	C24	1.432589
O9	C25	1.431684
O10	C26	1.436331
O11	C27	1.431341
C12	C16	1.392318
C12	C18	1.390137
C13	C17	1.390221
C13	C19	1.392497
C14	C22	1.385697
C14	C20	1.387607
C15	C23	1.387086
C15	C21	1.384015
C16	H28	1.082178
C16	C20	1.383580
C17	H29	1.082488
C17	C21	1.386931
C18	C22	1.387237
C18	H30	1.082740
C19	C23	1.384228
C19	H31	1.082305
C20	H32	1.082601
C21	H33	1.081918
C22	H34	1.081829
C23	H35	1.081985
C24	H37	1.086944
C24	H38	1.089978
C24	H36	1.090381
C25	H41	1.090508
C25	H39	1.090057
C25	H40	1.086950
C26	H43	1.089331
C26	H44	1.087071
C26	H42	1.089978
C27	H46	1.090391
C27	H45	1.087150
C27	H47	1.089525

Solvation input


CPCM Dielectric	-0.03225810Eh
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	-2950.73542477	Eh
Nuclear Repulsion	3285.05602728	Eh
Electronic Energy	-6235.79145205	Eh
One Electron Energy	-10601.75194961	Eh
Two Electron Energy	4365.96049756	Eh
Potential Energy	-5893.28489498	Eh
Kinetic Energy	2942.54947021	Eh
Virial Ratio	2.00278193
Dispersion correction	-0.023391265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.98528	-2.05476	0.93052
y	1.50383	-2.07216	-0.56833
z	5.03399	-3.88457	1.14943
μ [Debye]			4.02702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73542477	Eh
Final Single Point Energy	-2950.75881604
CPCM Dielectric	-0.0322581	Eh
Nuclear Repulsion	3285.05602728	Eh
Dispersion correction	-0.023391265	Eh

Report data

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