Temephos_CONF298_octanol

Title:	Temephos_CONF298_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392490
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_CONF298_octanol
S	0.094687	-3.663107	0.028530
S	-5.002216	0.320095	2.994518
S	3.550802	2.308472	-0.083263
P	-5.052334	1.017378	1.216849
P	4.915020	1.300014	-0.971441
O	-4.546311	0.007088	0.049490
O	4.895199	-0.299804	-0.731712
O	-4.203593	2.347693	1.042130
O	-6.462418	1.434525	0.605938
O	4.956524	1.348074	-2.561306
O	6.427273	1.630738	-0.603060
C	-1.244590	-2.503060	0.034780
C	1.501159	-2.615281	-0.210561
C	-3.440197	-0.802440	0.099771
C	3.749179	-1.041111	-0.577974
C	-1.146601	-1.250812	0.632642
C	2.537239	-2.650674	0.713973
C	-2.455017	-2.896182	-0.527324
C	1.605210	-1.792632	-1.328766
C	-2.233831	-0.391971	0.651723
C	3.667683	-1.868331	0.528096
C	-3.555718	-2.055235	-0.480714
C	2.720762	-0.994402	-1.510147
C	-4.107558	3.051591	-0.206493
C	-7.576756	0.536017	0.618623
C	4.849451	2.594839	-3.259333
C	6.824008	1.865696	0.752826
H	-0.218080	-0.925477	1.083492
H	2.467452	-3.281237	1.590625
H	-2.549154	-3.860102	-1.011378
H	0.810034	-1.762121	-2.062510
H	-2.118946	0.587205	1.097902
H	4.474235	-1.894438	1.249584
H	-4.495654	-2.367469	-0.917612
H	2.786970	-0.363480	-2.386745
H	-5.018297	3.616694	-0.400190
H	-3.910044	2.378592	-1.040662
H	-3.273486	3.741538	-0.107911
H	-7.767455	0.160344	1.624267
H	-8.439352	1.104125	0.280062
H	-7.412389	-0.302676	-0.058446
H	4.874312	2.358778	-4.319855
H	3.910926	3.096670	-3.024211
H	5.684522	3.253818	-3.020219
H	6.307528	2.731229	1.167458
H	6.632653	0.993967	1.379370
H	7.893118	2.060808	0.732959

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	1.770104
S1	C12	1.771838
S2	P4	1.910189
S3	P5	1.914925
P4	O9	1.592344
P4	O8	1.587648
P4	O6	1.624645
P5	O11	1.591223
P5	O10	1.591133
P5	O7	1.617801
O6	C14	1.371624
O7	C15	1.373511
O8	C24	1.436577
O9	C25	1.431512
O10	C26	1.432874
O11	C27	1.432142
C12	C16	1.391102
C12	C18	1.391273
C13	C17	1.389056
C13	C19	1.392106
C14	C20	1.388688
C14	C22	1.385570
C15	C21	1.383591
C15	C23	1.388802
C16	C20	1.385655
C16	H28	1.082248
C17	C21	1.387269
C17	H29	1.082127
C18	C22	1.385968
C18	H30	1.082733
C19	C23	1.383664
C19	H31	1.082412
C20	H32	1.082155
C21	H33	1.082475
C22	H34	1.082520
C23	H35	1.082068
C24	H38	1.086932
C24	H37	1.089852
C24	H36	1.089177
C25	H39	1.090328
C25	H40	1.086942
C25	H41	1.090342
C26	H42	1.086761
C26	H43	1.089929
C26	H44	1.090308
C27	H46	1.090452
C27	H47	1.086950
C27	H45	1.089871

Solvation input


CPCM Dielectric	-0.03312093Eh
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	-2950.73638801	Eh
Nuclear Repulsion	3311.94370609	Eh
Electronic Energy	-6262.68009409	Eh
One Electron Energy	-10655.37725382	Eh
Two Electron Energy	4392.69715973	Eh
Potential Energy	-5893.28100279	Eh
Kinetic Energy	2942.54461479	Eh
Virial Ratio	2.00278391
Dispersion correction	-0.023664307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.12978	-0.51690	0.61287
y	8.69586	-7.63670	1.05916
z	-8.32671	6.02647	-2.30024
μ [Debye]			6.62260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73638801	Eh
Final Single Point Energy	-2950.76005231
CPCM Dielectric	-0.03312093	Eh
Nuclear Repulsion	3311.94370609	Eh
Dispersion correction	-0.023664307	Eh

Report data

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