Temephos_CONF473_octanol

Title:	Temephos_CONF473_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392442
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_CONF473_octanol
S	0.050864	-3.386820	-0.159473
S	-4.946913	1.302357	-1.540288
S	3.968671	2.197740	0.717745
P	-5.493125	0.901318	0.250797
P	5.273906	1.147426	-0.204730
O	-4.368699	0.286701	1.233560
O	4.732821	0.052958	-1.264996
O	-6.658437	-0.164593	0.455274
O	-6.018862	2.116660	1.133432
O	6.233932	2.020998	-1.120972
O	6.207221	0.210314	0.697432
C	-1.245543	-2.243416	0.223260
C	1.425991	-2.318719	-0.476106
C	-3.359441	-0.565540	0.857794
C	3.640491	-0.741580	-0.986139
C	-1.038223	-1.133671	1.038635
C	2.668888	-2.671821	0.035648
C	-2.522609	-2.510682	-0.255984
C	1.303703	-1.176976	-1.264826
C	-2.088217	-0.284053	1.337404
C	3.784889	-1.889398	-0.227370
C	-3.587182	-1.683143	0.071652
C	2.406222	-0.376566	-1.502992
C	-7.851590	-0.095513	-0.333320
C	-5.426066	3.415291	1.040665
C	7.256137	1.445917	-1.949121
C	6.731348	0.680089	1.943096
H	-0.055240	-0.917129	1.436419
H	2.775354	-3.553411	0.654844
H	-2.699986	-3.366103	-0.895389
H	0.346029	-0.898151	-1.684837
H	-1.922872	0.587739	1.957483
H	4.750990	-2.175164	0.167121
H	-4.577490	-1.923403	-0.292482
H	2.311230	0.519570	-2.102347
H	-8.499462	-0.896413	0.013802
H	-7.630645	-0.244433	-1.390355
H	-8.363461	0.858076	-0.199206
H	-4.365684	3.389660	1.293891
H	-5.549480	3.831215	0.040802
H	-5.946856	4.044618	1.757748
H	7.954180	2.246153	-2.181787
H	7.795642	0.646589	-1.440802
H	6.827233	1.064936	-2.875136
H	7.342497	1.573121	1.809072
H	5.928508	0.893038	2.648907
H	7.353725	-0.118911	2.338477

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	1.769766
S1	C12	1.770460
S2	P4	1.914984
S3	P5	1.912527
P4	O8	1.592460
P4	O6	1.614903
P4	O9	1.591383
P5	O11	1.600985
P5	O10	1.588797
P5	O7	1.617033
O6	C14	1.373360
O7	C15	1.379216
O8	C24	1.431875
O9	C25	1.430544
O10	C26	1.435776
O11	C27	1.430761
C12	C16	1.392606
C12	C18	1.389965
C13	C17	1.389736
C13	C19	1.393058
C14	C22	1.385251
C14	C20	1.387541
C15	C23	1.387008
C15	C21	1.383498
C16	H28	1.082302
C16	C20	1.383330
C17	C21	1.388100
C17	H29	1.082562
C18	C22	1.387617
C18	H30	1.082611
C19	C23	1.383086
C19	H31	1.082262
C20	H32	1.082524
C21	H33	1.081960
C22	H34	1.082141
C23	H35	1.082271
C24	H38	1.090564
C24	H37	1.090099
C24	H36	1.087048
C25	H41	1.086960
C25	H39	1.090500
C25	H40	1.089931
C26	H42	1.087095
C26	H43	1.090128
C26	H44	1.089316
C27	H46	1.089986
C27	H45	1.090400
C27	H47	1.087235

Solvation input


CPCM Dielectric	-0.03248549Eh
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	-2950.73587087	Eh
Nuclear Repulsion	3289.16298070	Eh
Electronic Energy	-6239.89885157	Eh
One Electron Energy	-10610.26332923	Eh
Two Electron Energy	4370.36447766	Eh
Potential Energy	-5893.28704068	Eh
Kinetic Energy	2942.55116981	Eh
Virial Ratio	2.00278150
Dispersion correction	-0.023441821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.96427	-2.89745	1.06682
y	3.48255	-3.61368	-0.13113
z	1.58574	-1.25787	0.32786
μ [Debye]			2.85632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73587087	Eh
Final Single Point Energy	-2950.75931269
CPCM Dielectric	-0.03248549	Eh
Nuclear Repulsion	3289.1629807	Eh
Dispersion correction	-0.023441821	Eh

Report data

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