Temephos_CONF653_octanol

Title:	Temephos_CONF653_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392341
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_CONF653_octanol
S	-0.151432	-3.036048	-0.896138
S	-4.953421	2.219444	-1.039796
S	6.930229	1.613298	1.257587
P	-5.687615	1.023214	0.264919
P	5.820999	0.700247	-0.006195
O	-4.639878	0.209722	1.186933
O	4.893978	-0.407647	0.714094
O	-6.598664	-0.165440	-0.271122
O	-6.604478	1.659994	1.398373
O	4.835719	1.596400	-0.884224
O	6.531744	-0.179860	-1.122982
C	-1.447672	-2.010116	-0.262979
C	1.321284	-2.179628	-0.420335
C	-3.591985	-0.514721	0.656707
C	3.720829	-0.968686	0.271701
C	-1.322053	-0.634109	-0.099487
C	1.628245	-1.950204	0.919114
C	-2.661187	-2.627326	0.029984
C	2.230439	-1.807238	-1.400858
C	-2.390443	0.113401	0.370959
C	2.814395	-1.329403	1.262836
C	-3.739943	-1.879424	0.474516
C	3.440922	-1.215817	-1.063069
C	-7.463827	0.007278	-1.399344
C	-6.267131	2.903585	2.020183
C	4.098261	2.671832	-0.292668
C	7.705167	0.275579	-1.804923
H	-0.392241	-0.131813	-0.331969
H	0.939192	-2.247752	1.699064
H	-2.773161	-3.698912	-0.079872
H	2.005651	-1.981359	-2.445033
H	-2.282452	1.180241	0.514796
H	3.049183	-1.141976	2.302854
H	-4.677962	-2.366357	0.708153
H	4.137015	-0.967806	-1.851692
H	-8.227838	0.759115	-1.201519
H	-7.943947	-0.952940	-1.569379
H	-6.898303	0.288183	-2.287311
H	-6.177233	3.701213	1.282614
H	-7.079048	3.138233	2.703686
H	-5.337170	2.823778	2.583657
H	3.499052	3.109631	-1.086488
H	3.436980	2.315748	0.498272
H	4.770862	3.428112	0.111975
H	7.498823	1.168506	-2.394882
H	8.510374	0.481645	-1.100121
H	8.007401	-0.530115	-2.468654

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	1.768823
S1	C12	1.770216
S2	P4	1.916322
S3	P5	1.913426
P4	O6	1.615436
P4	O9	1.590863
P4	O8	1.590676
P5	O7	1.614191
P5	O10	1.595243
P5	O11	1.589641
O6	C14	1.379868
O7	C15	1.373592
O8	C24	1.432209
O9	C25	1.430723
O10	C26	1.431900
O11	C27	1.431569
C12	C16	1.391368
C12	C18	1.392621
C13	C17	1.393192
C13	C19	1.388043
C14	C20	1.385602
C14	C22	1.384738
C15	C21	1.390715
C15	C23	1.386013
C16	C20	1.386199
C16	H28	1.082081
C17	C21	1.382205
C17	H29	1.082428
C18	H30	1.083006
C18	C22	1.385886
C19	C23	1.388938
C19	H31	1.082196
C20	H32	1.081896
C21	H33	1.082539
C22	H34	1.082391
C23	H35	1.080732
C24	H37	1.086943
C24	H36	1.090003
C24	H38	1.089592
C25	H39	1.090092
C25	H41	1.090275
C25	H40	1.086943
C26	H44	1.089994
C26	H43	1.090722
C26	H42	1.086678
C27	H45	1.089930
C27	H46	1.089756
C27	H47	1.086751

Solvation input


CPCM Dielectric	-0.03053959Eh
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	-2950.73461880	Eh
Nuclear Repulsion	3257.73652760	Eh
Electronic Energy	-6208.47114640	Eh
One Electron Energy	-10546.40802111	Eh
Two Electron Energy	4337.93687471	Eh
Potential Energy	-5893.28723956	Eh
Kinetic Energy	2942.55262076	Eh
Virial Ratio	2.00278058
Dispersion correction	-0.023054977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.06359	4.89536	-1.16823
y	6.44713	-5.93399	0.51314
z	-3.94587	3.26644	-0.67943
μ [Debye]			3.67437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7346188	Eh
Final Single Point Energy	-2950.75767377
CPCM Dielectric	-0.03053959	Eh
Nuclear Repulsion	3257.7365276	Eh
Dispersion correction	-0.023054977	Eh

Report data

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