Temephos_CONF184_octanol

Title:	Temephos_CONF184_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392542
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_CONF184_octanol
S	0.054108	-3.230762	-0.459199
S	-5.413657	0.273458	3.093709
S	5.060545	1.180190	-2.874405
P	-5.452133	0.893621	1.281493
P	5.550929	0.987982	-1.032152
O	-4.947529	-0.135917	0.144959
O	4.338114	0.816246	0.023522
O	-4.579714	2.171921	0.913904
O	-6.875041	1.278100	0.683633
O	6.456291	-0.261641	-0.646255
O	6.334983	2.193833	-0.352825
C	-1.413885	-2.266462	-0.240179
C	1.321202	-1.999445	-0.343131
C	-3.764928	-0.824753	0.089541
C	3.357733	-0.138485	-0.143156
C	-1.507041	-1.285240	0.740709
C	1.219668	-0.778335	-1.005511
C	-2.518597	-2.534721	-1.040650
C	2.461083	-2.288224	0.397953
C	-2.668775	-0.547681	0.896933
C	2.230175	0.160513	-0.893913
C	-3.696865	-1.827791	-0.865598
C	3.491721	-1.363407	0.486463
C	-4.509468	3.300740	1.792727
C	-8.037964	0.489215	0.958919
C	7.452002	-0.772825	-1.539947
C	6.003134	3.557867	-0.632942
H	-0.665312	-1.071257	1.386439
H	0.346225	-0.545568	-1.600828
H	-2.466509	-3.290334	-1.814267
H	2.548756	-3.231007	0.922627
H	-2.693962	0.223764	1.654391
H	2.139083	1.119560	-1.386168
H	-4.553644	-2.037525	-1.493157
H	4.372117	-1.586190	1.075075
H	-4.096619	3.019032	2.761619
H	-5.491101	3.754649	1.933389
H	-3.848606	4.020970	1.317090
H	-8.867981	0.974217	0.450905
H	-7.928911	-0.525662	0.574220
H	-8.242863	0.452448	2.029001
H	7.012985	-1.055455	-2.496842
H	8.246263	-0.044277	-1.705428
H	7.870902	-1.655418	-1.062591
H	6.732727	4.168292	-0.106146
H	6.064292	3.767039	-1.701642
H	5.003339	3.804118	-0.271894

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	1.770633
S1	C12	1.769985
S2	P4	1.915779
S3	P5	1.916068
P4	O9	1.590575
P4	O8	1.590688
P4	O6	1.614399
P5	O7	1.617053
P5	O11	1.590692
P5	O10	1.590646
O6	C14	1.369712
O7	C15	1.378564
O8	C24	1.432305
O9	C25	1.431961
O10	C26	1.432283
O11	C27	1.431495
C12	C18	1.390362
C12	C16	1.390545
C13	C19	1.389938
C13	C17	1.392898
C14	C20	1.389317
C14	C22	1.386726
C15	C21	1.387236
C15	C23	1.383765
C16	C20	1.384928
C16	H28	1.082249
C17	H29	1.082352
C17	C21	1.383840
C18	H30	1.082658
C18	C22	1.385175
C19	H31	1.082501
C19	C23	1.387564
C20	H32	1.081436
C21	H33	1.081843
C22	H34	1.082538
C23	H35	1.082217
C24	H38	1.087060
C24	H36	1.090209
C24	H37	1.090606
C25	H39	1.087306
C25	H41	1.090143
C25	H40	1.090808
C26	H42	1.090075
C26	H44	1.087344
C26	H43	1.090420
C27	H45	1.087400
C27	H47	1.091139
C27	H46	1.090694

Solvation input


CPCM Dielectric	-0.02984011Eh
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	-2950.73490501	Eh
Nuclear Repulsion	3264.23381965	Eh
Electronic Energy	-6214.96872466	Eh
One Electron Energy	-10560.03830483	Eh
Two Electron Energy	4345.06958018	Eh
Potential Energy	-5893.29831102	Eh
Kinetic Energy	2942.56340602	Eh
Virial Ratio	2.00277700
Dispersion correction	-0.022762130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.33443	-1.22081	0.11363
y	8.11909	-6.82046	1.29863
z	0.35423	-0.29200	0.06223
μ [Debye]			3.31723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73490501	Eh
Final Single Point Energy	-2950.75766714
CPCM Dielectric	-0.02984011	Eh
Nuclear Repulsion	3264.23381965	Eh
Dispersion correction	-0.022762130	Eh

Report data

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