Temephos_CONF32_octanol

Title:	Temephos_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392481
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_CONF32_octanol
S	0.047177	-3.291648	0.795920
S	-4.071718	2.039769	1.324004
S	6.340440	-0.522501	0.029553
P	-5.359709	1.060293	0.299416
P	5.420844	0.896145	-0.866819
O	-5.168199	-0.545361	0.266780
O	3.840663	1.038963	-0.551971
O	-5.456871	1.372432	-1.258931
O	-6.887410	1.169714	0.736115
O	5.909784	2.383196	-0.579742
O	5.391126	0.873852	-2.457935
C	-1.495377	-2.432490	0.622534
C	1.189900	-1.999366	0.385109
C	-3.937983	-1.154048	0.372828
C	2.999429	-0.004760	-0.255985
C	-2.467313	-2.584461	1.604527
C	2.008288	-2.129780	-0.729246
C	-1.764979	-1.649272	-0.496355
C	1.288748	-0.862728	1.183067
C	-3.692992	-1.945946	1.480201
C	2.919669	-1.134634	-1.054073
C	-2.980705	-0.999976	-0.619401
C	2.190501	0.135969	0.863004
C	-5.536164	2.724925	-1.725034
C	-7.258073	1.099274	2.117908
C	6.333568	2.778841	0.729465
C	6.583527	0.599080	-3.202841
H	-2.267928	-3.183908	2.483497
H	1.932522	-3.004463	-1.361764
H	-1.024668	-1.533656	-1.277562
H	0.661534	-0.753404	2.058430
H	-4.445801	-2.054877	2.250583
H	3.532160	-1.242381	-1.939744
H	-3.181421	-0.393295	-1.493302
H	2.268436	1.021559	1.480645
H	-4.633699	3.280133	-1.469226
H	-6.406951	3.236527	-1.314366
H	-5.631845	2.674495	-2.806555
H	-6.885191	0.188076	2.587017
H	-6.887995	1.966201	2.664744
H	-8.344606	1.092248	2.147231
H	5.560536	2.593149	1.475939
H	7.246684	2.258037	1.016248
H	6.529220	3.846984	0.680825
H	6.952893	-0.404501	-2.991896
H	6.314051	0.668455	-4.253496
H	7.365495	1.327453	-2.986480

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	1.773295
S1	C12	1.774172
S2	P4	1.915222
S3	P5	1.913556
P4	O9	1.592655
P4	O8	1.592268
P4	O6	1.617364
P5	O7	1.617559
P5	O10	1.591476
P5	O11	1.591550
O6	C14	1.376654
O7	C15	1.372822
O8	C24	1.432751
O9	C25	1.432377
O10	C26	1.431835
O11	C27	1.432552
C12	C16	1.389987
C12	C18	1.392131
C13	C19	1.392284
C13	C17	1.388724
C14	C20	1.383256
C14	C22	1.387313
C15	C23	1.387914
C15	C21	1.385612
C16	H28	1.082441
C16	C20	1.387605
C17	C21	1.387964
C17	H29	1.082077
C18	C22	1.383732
C18	H30	1.082456
C19	C23	1.383110
C19	H31	1.082409
C20	H32	1.082624
C21	H33	1.082205
C22	H34	1.082613
C23	H35	1.082508
C24	H36	1.090017
C24	H37	1.090254
C24	H38	1.086916
C25	H39	1.090590
C25	H40	1.089748
C25	H41	1.086951
C26	H44	1.087003
C26	H43	1.089616
C26	H42	1.090543
C27	H47	1.090327
C27	H46	1.086879
C27	H45	1.090002

Solvation input


CPCM Dielectric	-0.03198460Eh
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	-2950.73633276	Eh
Nuclear Repulsion	3286.72113131	Eh
Electronic Energy	-6237.45746407	Eh
One Electron Energy	-10605.34504267	Eh
Two Electron Energy	4367.88757860	Eh
Potential Energy	-5893.30366890	Eh
Kinetic Energy	2942.56733614	Eh
Virial Ratio	2.00277615
Dispersion correction	-0.023346256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.17883	0.60857	-0.57025
y	9.21767	-7.77265	1.44502
z	-2.54780	1.91514	-0.63266
μ [Debye]			4.26350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73633276	Eh
Final Single Point Energy	-2950.75967902
CPCM Dielectric	-0.0319846	Eh
Nuclear Repulsion	3286.72113131	Eh
Dispersion correction	-0.023346256	Eh

Report data

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