Temephos_CONF631_octanol

Title:	Temephos_CONF631_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392353
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_CONF631_octanol
S	0.037963	-3.045134	-0.185568
S	-6.552365	-0.936876	-0.354817
S	6.074571	-0.283677	2.054926
P	-5.755583	0.803375	-0.289286
P	5.832746	0.845930	0.532265
O	-4.313589	0.908441	0.433039
O	4.957269	0.206885	-0.681913
O	-6.547974	1.941704	0.491166
O	-5.433415	1.516553	-1.674958
O	5.142910	2.234242	0.882456
O	7.118924	1.297645	-0.287084
C	-1.255895	-1.845860	-0.022742
C	1.477418	-2.020044	-0.316304
C	-3.323820	-0.032206	0.252016
C	3.805265	-0.521491	-0.509369
C	-1.398526	-0.805886	-0.938223
C	1.652494	-0.889587	0.475898
C	-2.165486	-1.977478	1.019848
C	2.480595	-2.394748	-1.203224
C	-2.426093	0.110358	-0.796600
C	2.803916	-0.128561	0.369353
C	-3.212725	-1.076851	1.152090
C	3.652297	-1.657511	-1.287073
C	-7.211711	1.660659	1.727480
C	-6.397372	1.528248	-2.733321
C	4.837197	3.228494	-0.107458
C	8.170610	0.374443	-0.587849
H	-0.703019	-0.700692	-1.760859
H	0.886806	-0.585985	1.177956
H	-2.057670	-2.777883	1.740304
H	2.354970	-3.263972	-1.836239
H	-2.524843	0.931754	-1.494585
H	2.902370	0.764134	0.972730
H	-3.917953	-1.174299	1.966960
H	4.435610	-1.954371	-1.972945
H	-8.017775	0.941019	1.584813
H	-7.629084	2.601700	2.076252
H	-6.515973	1.281804	2.477051
H	-5.945845	2.072456	-3.558758
H	-6.635381	0.515177	-3.058221
H	-7.312951	2.037065	-2.430241
H	4.324914	2.801540	-0.969794
H	4.176647	3.947273	0.371009
H	5.742292	3.738483	-0.435588
H	8.920479	0.930231	-1.144884
H	8.618224	-0.016738	0.325826
H	7.810717	-0.453073	-1.200001

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	1.771985
S1	C12	1.771677
S2	P4	1.915106
S3	P5	1.911279
P4	O6	1.616211
P4	O9	1.591384
P4	O8	1.591472
P5	O11	1.590482
P5	O10	1.589314
P5	O7	1.627595
O6	C14	1.377399
O7	C15	1.373833
O8	C24	1.431085
O9	C25	1.431601
O10	C26	1.435941
O11	C27	1.431365
C12	C18	1.389846
C12	C16	1.392837
C13	C17	1.391463
C13	C19	1.390465
C14	C22	1.383387
C14	C20	1.387744
C15	C21	1.388973
C15	C23	1.385195
C16	C20	1.383999
C16	H28	1.082370
C17	C21	1.384299
C17	H29	1.082284
C18	C22	1.387561
C18	H30	1.082280
C19	C23	1.386879
C19	H31	1.082608
C20	H32	1.082417
C21	H33	1.081971
C22	H34	1.082061
C23	H35	1.082647
C24	H38	1.090614
C24	H37	1.086922
C24	H36	1.089943
C25	H39	1.086915
C25	H41	1.090430
C25	H40	1.090193
C26	H43	1.087152
C26	H44	1.089475
C26	H42	1.090113
C27	H46	1.090038
C27	H45	1.086964
C27	H47	1.090429

Solvation input


CPCM Dielectric	-0.03310811Eh
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	-2950.73648332	Eh
Nuclear Repulsion	3258.84454096	Eh
Electronic Energy	-6209.58102427	Eh
One Electron Energy	-10549.04339224	Eh
Two Electron Energy	4339.46236797	Eh
Potential Energy	-5893.28208141	Eh
Kinetic Energy	2942.54559810	Eh
Virial Ratio	2.00278361
Dispersion correction	-0.023484602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.78537	1.52897	-0.25641
y	10.47625	-8.29464	2.18161
z	-6.75746	5.03760	-1.71986
μ [Debye]			7.09116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73648332	Eh
Final Single Point Energy	-2950.75996792
CPCM Dielectric	-0.03310811	Eh
Nuclear Repulsion	3258.84454096	Eh
Dispersion correction	-0.023484602	Eh

Report data

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