Temephos_CONF679_octanol

Title:	Temephos_CONF679_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392331
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_CONF679_octanol
S	-0.184433	-3.355900	-0.833959
S	-5.556852	1.097039	-1.462791
S	5.358009	1.073831	-2.186106
P	-5.313238	1.284324	0.422822
P	5.275134	0.887755	-0.279718
O	-4.587640	0.035137	1.171300
O	4.913466	-0.580657	0.294310
O	-6.604350	1.415422	1.342612
O	-4.471193	2.569584	0.824624
O	6.611244	1.183302	0.531634
O	4.208374	1.777962	0.493986
C	-1.452277	-2.283454	-0.226875
C	1.300612	-2.460151	-0.487321
C	-3.547271	-0.698547	0.662358
C	3.707988	-1.189657	0.010659
C	-1.441536	-0.911324	-0.458956
C	1.495284	-1.776769	0.710152
C	-2.525230	-2.854513	0.448273
C	2.326767	-2.512171	-1.424186
C	-2.473907	-0.113192	0.003165
C	2.690083	-1.121801	0.950544
C	-3.582767	-2.066686	0.874513
C	3.540004	-1.887951	-1.172173
C	-7.747618	0.578175	1.137436
C	-4.137019	2.885863	2.184716
C	7.891544	0.777843	0.034593
C	3.892789	3.106976	0.063803
H	-0.620988	-0.448823	-0.991804
H	0.714182	-1.741890	1.458448
H	-2.544380	-3.918585	0.646530
H	2.186039	-3.034238	-2.362219
H	-2.425706	0.955734	-0.158330
H	2.837489	-0.584890	1.878612
H	-4.421515	-2.514901	1.391714
H	4.339760	-1.941372	-1.898626
H	-8.187192	0.754733	0.155937
H	-8.467939	0.843523	1.906874
H	-7.493056	-0.477665	1.236856
H	-3.421647	3.703191	2.143463
H	-5.018318	3.211481	2.736257
H	-3.676244	2.040154	2.694990
H	8.098604	1.231860	-0.934493
H	8.626586	1.123084	0.757099
H	7.958225	-0.307124	-0.051560
H	3.454762	3.100656	-0.933822
H	3.165962	3.495132	0.772814
H	4.774565	3.747742	0.070492

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	1.768582
S1	C12	1.768084
S2	P4	1.910487
S3	P5	1.917240
P4	O8	1.590651
P4	O9	1.588200
P4	O6	1.627016
P5	O10	1.590858
P5	O11	1.590303
P5	O7	1.617574
O6	C14	1.371015
O7	C15	1.380042
O8	C24	1.431832
O9	C25	1.435812
O10	C26	1.431997
O11	C27	1.432107
C12	C16	1.391660
C12	C18	1.390382
C13	C19	1.390473
C13	C17	1.392426
C14	C22	1.384945
C14	C20	1.388987
C15	C21	1.387126
C15	C23	1.383808
C16	H28	1.082189
C16	C20	1.384327
C17	C21	1.383588
C17	H29	1.082259
C18	H30	1.082553
C18	C22	1.385906
C19	C23	1.387482
C19	H31	1.082712
C20	H32	1.082131
C21	H33	1.082272
C22	H34	1.082539
C23	H35	1.081757
C24	H36	1.089834
C24	H37	1.086879
C24	H38	1.090635
C25	H39	1.086961
C25	H41	1.089916
C25	H40	1.089455
C26	H44	1.090423
C26	H42	1.090015
C26	H43	1.086965
C27	H47	1.090025
C27	H46	1.087032
C27	H45	1.089570

Solvation input


CPCM Dielectric	-0.03223741Eh
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	-2950.73531142	Eh
Nuclear Repulsion	3296.08782895	Eh
Electronic Energy	-6246.82314037	Eh
One Electron Energy	-10623.37126850	Eh
Two Electron Energy	4376.54812813	Eh
Potential Energy	-5893.29728922	Eh
Kinetic Energy	2942.56197779	Eh
Virial Ratio	2.00277762
Dispersion correction	-0.023374518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41413	-0.31142	0.10270
y	7.19936	-6.48889	0.71046
z	10.46344	-7.63204	2.83140
μ [Debye]			7.42455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73531142	Eh
Final Single Point Energy	-2950.75868594
CPCM Dielectric	-0.03223741	Eh
Nuclear Repulsion	3296.08782895	Eh
Dispersion correction	-0.023374518	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License