Temephos_CONF445_octanol

Title:	Temephos_CONF445_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392451
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_CONF445_octanol
S	0.143015	-3.235991	0.086545
S	-4.763958	1.119204	2.744896
S	3.874707	1.964205	-2.116925
P	-5.538127	0.832610	1.016277
P	5.387666	1.085084	-1.349134
O	-4.528483	0.379223	-0.159098
O	5.040788	0.057888	-0.136152
O	-6.252663	2.073039	0.319721
O	-6.653151	-0.295277	0.877084
O	6.223477	0.249693	-2.406646
O	6.515275	1.959489	-0.644798
C	-1.203111	-2.087554	0.058994
C	1.567729	-2.192309	-0.005628
C	-3.441220	-0.448072	-0.026941
C	3.885769	-0.688390	-0.121774
C	-2.347888	-2.419221	0.775313
C	2.554184	-2.499886	-0.934835
C	-1.188729	-0.922718	-0.703633
C	1.752968	-1.126401	0.871846
C	-3.475071	-1.612838	0.722809
C	3.724001	-1.755833	-0.987944
C	-2.297261	-0.094484	-0.728362
C	2.902593	-0.360104	0.800038
C	-5.703633	3.392320	0.408068
C	-7.734985	-0.372762	1.811637
C	7.439908	-0.439004	-2.081648
C	6.176653	2.948404	0.333328
H	-2.374566	-3.315906	1.381545
H	2.414179	-3.318822	-1.628499
H	-0.313448	-0.646578	-1.277276
H	0.996790	-0.882456	1.606812
H	-4.362317	-1.911806	1.265035
H	4.493334	-2.007988	-1.706907
H	-2.280899	0.816550	-1.313036
H	3.044738	0.478349	1.469710
H	-6.398281	4.051773	-0.105969
H	-4.729789	3.448875	-0.079366
H	-5.608659	3.710209	1.446406
H	-8.373716	0.508685	1.748915
H	-8.314590	-1.252372	1.543659
H	-7.366529	-0.482984	2.831983
H	7.601884	-1.168398	-2.871236
H	8.277526	0.256995	-2.060450
H	7.375615	-0.962520	-1.127742
H	7.081548	3.517711	0.529996
H	5.404613	3.622784	-0.039070
H	5.836117	2.482886	1.258609

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	1.768496
S1	C12	1.769667
S2	P4	1.915619
S3	P5	1.910864
P4	O9	1.592100
P4	O8	1.591985
P4	O6	1.614449
P5	O7	1.626893
P5	O10	1.585809
P5	O11	1.591281
O6	C14	1.372597
O7	C15	1.375211
O8	C24	1.431692
O9	C25	1.431698
O10	C26	1.435142
O11	C27	1.431554
C12	C16	1.390550
C12	C18	1.392354
C13	C19	1.392995
C13	C17	1.389648
C14	C20	1.385623
C14	C22	1.387681
C15	C23	1.387135
C15	C21	1.384144
C16	H28	1.082716
C16	C20	1.386922
C17	C21	1.387410
C17	H29	1.082325
C18	H30	1.082329
C18	C22	1.383989
C19	C23	1.383476
C19	H31	1.082354
C20	H32	1.081941
C21	H33	1.082757
C22	H34	1.082633
C23	H35	1.082437
C24	H38	1.090055
C24	H36	1.087036
C24	H37	1.090487
C25	H41	1.090419
C25	H40	1.086954
C25	H39	1.090349
C26	H44	1.090018
C26	H42	1.087061
C26	H43	1.089251
C27	H47	1.090329
C27	H45	1.087025
C27	H46	1.090649

Solvation input


CPCM Dielectric	-0.03313392Eh
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	-2950.73660066	Eh
Nuclear Repulsion	3275.37602292	Eh
Electronic Energy	-6226.11262358	Eh
One Electron Energy	-10582.43664257	Eh
Two Electron Energy	4356.32401898	Eh
Potential Energy	-5893.29334922	Eh
Kinetic Energy	2942.55674856	Eh
Virial Ratio	2.00277985
Dispersion correction	-0.023580617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.02542	-1.23870	0.78672
y	4.72555	-4.45648	0.26906
z	3.54483	-2.81396	0.73087
μ [Debye]			2.81383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73660066	Eh
Final Single Point Energy	-2950.76018128
CPCM Dielectric	-0.03313392	Eh
Nuclear Repulsion	3275.37602292	Eh
Dispersion correction	-0.023580617	Eh

Report data

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