Temephos_CONF578_octanol

Title:	Temephos_CONF578_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392375
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_CONF578_octanol
S	0.039143	-3.083988	-0.344882
S	-5.426752	-0.155986	3.167325
S	5.085413	1.046695	-2.947230
P	-5.585792	0.779161	1.508750
P	5.633462	0.954208	-1.112834
O	-4.951037	0.037859	0.209918
O	4.455392	0.835556	-0.009891
O	-4.930440	2.224580	1.541125
O	-7.041826	1.080174	0.943236
O	6.552660	-0.271830	-0.688612
O	6.439890	2.192430	-0.525403
C	-1.418977	-2.099843	-0.148665
C	1.335389	-1.880794	-0.262240
C	-3.773127	-0.659718	0.154171
C	3.435236	-0.083982	-0.131027
C	-2.539582	-2.420013	-0.907590
C	2.472872	-2.187202	0.476221
C	-1.492828	-1.058240	0.770441
C	1.263451	-0.670306	-0.947572
C	-3.720843	-1.714492	-0.743164
C	3.535251	-1.296147	0.528690
C	-2.657033	-0.321650	0.908822
C	2.305401	0.237031	-0.869582
C	-4.876459	3.082425	0.390830
C	-8.032152	0.051684	0.850997
C	7.551855	-0.800104	-1.566721
C	6.077470	3.540515	-0.836125
H	-2.498809	-3.219731	-1.636312
H	2.535856	-3.119340	1.023014
H	-0.636385	-0.798806	1.378987
H	0.390016	-0.422489	-1.536721
H	-4.592893	-1.969206	-1.331966
H	4.417320	-1.534538	1.108765
H	-2.673488	0.505948	1.605403
H	2.239663	1.187390	-1.382136
H	-4.227671	3.912588	0.657244
H	-5.865483	3.467275	0.144725
H	-4.456422	2.571719	-0.475518
H	-8.226195	-0.393387	1.827072
H	-8.939917	0.525424	0.486746
H	-7.729634	-0.727011	0.150205
H	7.121140	-1.087010	-2.525522
H	8.353099	-0.079334	-1.729379
H	7.957746	-1.681645	-1.077981
H	5.101476	3.791601	-0.420976
H	6.832281	4.176953	-0.381940
H	6.069204	3.707619	-1.912964

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	1.770525
S1	C12	1.770072
S2	P4	1.910671
S3	P5	1.916747
P4	O8	1.587378
P4	O9	1.590739
P4	O6	1.624625
P5	O7	1.618150
P5	O11	1.590156
P5	O10	1.589987
O6	C14	1.370107
O7	C15	1.378747
O8	C24	1.435963
O9	C25	1.430750
O10	C26	1.431272
O11	C27	1.430115
C12	C16	1.390767
C12	C18	1.391095
C13	C17	1.390352
C13	C19	1.392888
C14	C22	1.389048
C14	C20	1.385818
C15	C23	1.387458
C15	C21	1.383681
C16	H28	1.082704
C16	C20	1.385703
C17	H29	1.082511
C17	C21	1.387581
C18	C22	1.384589
C18	H30	1.082187
C19	H31	1.082312
C19	C23	1.383836
C20	H32	1.082607
C21	H33	1.082295
C22	H34	1.081857
C23	H35	1.081765
C24	H36	1.086772
C24	H38	1.089867
C24	H37	1.089424
C25	H40	1.086805
C25	H41	1.090409
C25	H39	1.090167
C26	H42	1.089555
C26	H44	1.086613
C26	H43	1.089935
C27	H46	1.086774
C27	H45	1.089934
C27	H47	1.089759

Solvation input


CPCM Dielectric	-0.03199549Eh
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	-2950.73557716	Eh
Nuclear Repulsion	3262.39728096	Eh
Electronic Energy	-6213.13285812	Eh
One Electron Energy	-10556.08865300	Eh
Two Electron Energy	4342.95579488	Eh
Potential Energy	-5893.29698355	Eh
Kinetic Energy	2942.56140639	Eh
Virial Ratio	2.00277791
Dispersion correction	-0.023276054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.25634	-1.09365	0.16269
y	7.22454	-5.99268	1.23186
z	-5.90095	4.55715	-1.34379
μ [Debye]			4.65206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73557716	Eh
Final Single Point Energy	-2950.75885321
CPCM Dielectric	-0.03199549	Eh
Nuclear Repulsion	3262.39728096	Eh
Dispersion correction	-0.023276054	Eh

Report data

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