Profenofos_CONF875_octanol

Title:	Profenofos_CONF875_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395376
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15BrClO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Profenofos_CONF875_octanol
Br	4.239208	2.583056	-0.340872
Cl	0.418699	0.162187	2.814026
S	-2.806215	-2.190362	1.118185
P	-1.665502	-1.294594	-0.351485
O	-0.243431	-1.343874	0.430849
O	-1.935177	0.272408	-0.346561
O	-1.708253	-1.947671	-1.678759
C	-4.026761	-3.111164	0.113321
C	-5.114049	-2.245033	-0.493763
C	-6.177675	-3.101661	-1.165262
C	0.752674	-0.435723	0.211785
C	-2.620467	0.968133	-1.410747
C	1.184427	0.337927	1.282279
C	1.357037	-0.297848	-1.025972
C	-1.757292	2.104084	-1.894777
C	2.228322	1.235800	1.127973
C	2.393687	0.604635	-1.198940
C	2.820110	1.363153	-0.119518
H	-4.451015	-3.822928	0.824658
H	-3.494173	-3.690663	-0.640102
H	-5.568720	-1.628859	0.284887
H	-4.676517	-1.559411	-1.223810
H	-5.748843	-3.735636	-1.943437
H	-6.676489	-3.752256	-0.444579
H	-6.942105	-2.479690	-1.631912
H	-2.849892	0.283775	-2.228225
H	-3.563301	1.330817	-1.000440
H	1.028642	-0.907426	-1.858228
H	-0.822155	1.740750	-2.322952
H	-2.290486	2.653092	-2.671746
H	-1.525063	2.803778	-1.091255
H	2.558916	1.823460	1.974096
H	2.855211	0.698618	-2.172357

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C18	1.884410
Cl2	C13	1.721474
S3	C8	1.829579
S3	P4	2.064838
P4	O7	1.479863
P4	O5	1.623811
P4	O6	1.590045
O5	C11	1.365633
O6	C12	1.444350
C8	C9	1.516881
C8	H19	1.092062
C8	H20	1.089548
C9	C10	1.521848
C9	H22	1.092923
C9	H21	1.092104
C10	H23	1.091502
C10	H25	1.090396
C10	H24	1.091546
C11	C13	1.389569
C11	C14	1.384307
C12	C15	1.506566
C12	H26	1.090528
C12	H27	1.090334
C13	C16	1.385533
C14	C17	1.385293
C14	H28	1.082626
C15	H29	1.090792
C15	H31	1.090481
C15	H30	1.090590
C16	H32	1.081925
C16	C18	1.386602
C17	H33	1.081378
C17	C18	1.386484

Solvation input


CPCM Dielectric	-0.02052824Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.06684705	Eh
Nuclear Repulsion	2215.70546020	Eh
Electronic Energy	-6643.77230725	Eh
One Electron Energy	-10543.61203390	Eh
Two Electron Energy	3899.83972665	Eh
Potential Energy	-8847.47513136	Eh
Kinetic Energy	4419.40828431	Eh
Virial Ratio	2.00195921
Dispersion correction	-0.016997501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-77.96822	76.64212	-1.32609
y	-32.71926	33.31688	0.59762
z	-15.50646	14.84395	-0.66251
μ [Debye]			4.06258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06684705	Eh
Final Single Point Energy	-4428.08384455
CPCM Dielectric	-0.02052824	Eh
Nuclear Repulsion	2215.7054602	Eh
Dispersion correction	-0.016997501	Eh

Report data

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