Temephos_CONF222_octanol

Title:	Temephos_CONF222_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392520
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_CONF222_octanol
S	-0.048307	-3.006094	-0.413702
S	-5.873175	0.692095	-1.875915
S	6.678900	-1.126660	0.038514
P	-5.681069	1.205608	-0.041300
P	5.826168	0.566877	0.318435
O	-4.826341	0.215349	0.905288
O	4.455378	0.830612	-0.501403
O	-7.014456	1.337264	0.816396
O	-4.950662	2.581499	0.275626
O	5.358083	0.910482	1.798929
O	6.642366	1.873201	-0.082075
C	-1.449416	-1.992309	-0.038727
C	1.276023	-1.831570	-0.419519
C	-3.709119	-0.490394	0.539320
C	3.415416	-0.075553	-0.454832
C	-1.639151	-0.750037	-0.635466
C	1.412394	-0.875089	0.583313
C	-2.406892	-2.478973	0.843712
C	2.225042	-1.905560	-1.432722
C	-2.752897	0.013995	-0.332671
C	2.472729	0.013879	0.559743
C	-3.546308	-1.738446	1.117336
C	3.306975	-1.036785	-1.444101
C	-8.097997	0.417610	0.643078
C	-5.239612	3.763567	-0.479310
C	6.078706	0.449196	2.947540
C	7.387245	1.929655	-1.304482
H	-0.910693	-0.357242	-1.332761
H	0.687368	-0.810398	1.384418
H	-2.271203	-3.438028	1.327095
H	2.123802	-2.636496	-2.224794
H	-2.855052	0.991688	-0.783975
H	2.559551	0.770844	1.328029
H	-4.294047	-2.122189	1.799587
H	4.042987	-1.094263	-2.235093
H	-8.857591	0.695853	1.369129
H	-7.784371	-0.609553	0.831489
H	-8.515502	0.490585	-0.360942
H	-4.603424	4.548647	-0.079517
H	-5.011554	3.619631	-1.535457
H	-6.283179	4.058969	-0.369464
H	5.549120	0.833927	3.815374
H	6.093392	-0.639351	2.987964
H	7.100236	0.828721	2.955364
H	8.181585	1.183555	-1.312521
H	6.741911	1.782947	-2.171008
H	7.826719	2.922539	-1.352913

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	1.770139
S1	C12	1.769597
S2	P4	1.914788
S3	P5	1.916657
P4	O9	1.589658
P4	O8	1.590879
P4	O6	1.614683
P5	O11	1.591562
P5	O10	1.590293
P5	O7	1.618875
O6	C14	1.371200
O7	C15	1.380154
O8	C24	1.431735
O9	C25	1.432028
O10	C26	1.432267
O11	C27	1.432589
C12	C16	1.391164
C12	C18	1.390072
C13	C17	1.392525
C13	C19	1.390213
C14	C20	1.388934
C14	C22	1.385007
C15	C23	1.383611
C15	C21	1.387811
C16	H28	1.082201
C16	C20	1.384146
C17	C21	1.383882
C17	H29	1.082413
C18	C22	1.386189
C18	H30	1.082523
C19	C23	1.387616
C19	H31	1.082541
C20	H32	1.081663
C21	H33	1.082034
C22	H34	1.082515
C23	H35	1.081982
C24	H38	1.089813
C24	H36	1.086992
C24	H37	1.090378
C25	H40	1.090034
C25	H41	1.090120
C25	H39	1.086702
C26	H42	1.087021
C26	H44	1.089782
C26	H43	1.089396
C27	H47	1.086877
C27	H45	1.089819
C27	H46	1.090342

Solvation input


CPCM Dielectric	-0.03065872Eh
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	-2950.73588854	Eh
Nuclear Repulsion	3257.41682449	Eh
Electronic Energy	-6208.15271304	Eh
One Electron Energy	-10546.43241958	Eh
Two Electron Energy	4338.27970654	Eh
Potential Energy	-5893.31456726	Eh
Kinetic Energy	2942.57867872	Eh
Virial Ratio	2.00277213
Dispersion correction	-0.022958117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88735	0.47223	-0.41511
y	8.94938	-7.21529	1.73408
z	3.64798	-2.70510	0.94288
μ [Debye]			5.12686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73588854	Eh
Final Single Point Energy	-2950.75884666
CPCM Dielectric	-0.03065872	Eh
Nuclear Repulsion	3257.41682449	Eh
Dispersion correction	-0.022958117	Eh

Report data

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