Temephos_CONF638_octanol

Title:	Temephos_CONF638_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392349
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_CONF638_octanol
S	0.106284	-2.998944	0.233118
S	-6.533155	-0.873516	0.673085
S	5.422933	0.962258	2.060798
P	-5.831402	0.709286	-0.144202
P	5.661677	1.197249	0.178558
O	-4.250997	0.986522	0.058984
O	5.119339	-0.017556	-0.754793
O	-6.422891	2.107601	0.331378
O	-5.940390	0.833606	-1.726915
O	4.967158	2.512482	-0.374578
O	7.142830	1.329515	-0.391281
C	-1.186230	-1.792708	0.166124
C	1.561925	-2.029967	-0.043848
C	-3.272795	0.025547	0.077679
C	3.931763	-0.666167	-0.496529
C	-1.287708	-0.798147	1.135915
C	2.766351	-2.533548	0.441767
C	-2.141543	-1.872145	-0.838837
C	1.557118	-0.837908	-0.760950
C	-2.325259	0.114949	1.088952
C	3.952292	-1.855949	0.211904
C	-3.193048	-0.967793	-0.885515
C	2.739970	-0.147963	-0.976302
C	-6.725297	2.357760	1.707722
C	-7.153979	0.496179	-2.408624
C	5.091429	2.937056	-1.740918
C	8.137046	0.340426	-0.105460
H	-0.554752	-0.731010	1.929752
H	2.786539	-3.453182	1.013497
H	-2.068774	-2.638004	-1.600025
H	0.634563	-0.433650	-1.156184
H	-2.405468	0.891685	1.838851
H	4.886537	-2.251378	0.588790
H	-3.916275	-1.034826	-1.687594
H	2.728665	0.778612	-1.536689
H	-7.490350	1.671843	2.071326
H	-7.102110	3.376185	1.760840
H	-5.835387	2.273943	2.332426
H	-6.956552	0.616939	-3.470769
H	-7.440564	-0.537267	-2.212001
H	-7.968341	1.160521	-2.118043
H	6.039615	3.450615	-1.894724
H	5.010745	2.106022	-2.441766
H	4.275297	3.630838	-1.925996
H	9.081147	0.726556	-0.481169
H	8.223854	0.167779	0.967998
H	7.910112	-0.600615	-0.607433

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	1.770457
S1	C12	1.769205
S2	P4	1.914596
S3	P5	1.911818
P4	O8	1.591012
P4	O9	1.591325
P4	O6	1.617351
P5	O11	1.592490
P5	O10	1.586869
P5	O7	1.625123
O6	C14	1.371387
O7	C15	1.377582
O8	C24	1.431206
O9	C25	1.432265
O10	C26	1.436172
O11	C27	1.431243
C12	C16	1.392819
C12	C18	1.388841
C13	C17	1.392860
C13	C19	1.391137
C14	C20	1.388701
C14	C22	1.385939
C15	C21	1.384875
C15	C23	1.385312
C16	H28	1.082547
C16	C20	1.382918
C17	H29	1.083056
C17	C21	1.385075
C18	C22	1.387694
C18	H30	1.082240
C19	C23	1.386196
C19	H31	1.082008
C20	H32	1.082636
C21	H33	1.082230
C22	H34	1.082073
C23	H35	1.082914
C24	H38	1.090514
C24	H37	1.087198
C24	H36	1.089952
C25	H41	1.090400
C25	H39	1.087066
C25	H40	1.090322
C26	H43	1.090099
C26	H42	1.089246
C26	H44	1.087041
C27	H46	1.090713
C27	H45	1.087005
C27	H47	1.090428

Solvation input


CPCM Dielectric	-0.03391563Eh
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	-2950.73699886	Eh
Nuclear Repulsion	3260.32131833	Eh
Electronic Energy	-6211.05831719	Eh
One Electron Energy	-10552.07899873	Eh
Two Electron Energy	4341.02068154	Eh
Potential Energy	-5893.28882021	Eh
Kinetic Energy	2942.55182136	Eh
Virial Ratio	2.00278166
Dispersion correction	-0.023624253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02305	-0.02428	-0.04733
y	6.65668	-5.53132	1.12535
z	-8.27668	6.07454	-2.20213
μ [Debye]			6.28706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73699886	Eh
Final Single Point Energy	-2950.76062311
CPCM Dielectric	-0.03391563	Eh
Nuclear Repulsion	3260.32131833	Eh
Dispersion correction	-0.023624253	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License