Profenofos_CONF698_water

Title:	Profenofos_CONF698_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395179
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_CONF698_water
Br	4.713057	-0.638722	-0.489714
Cl	0.387109	0.693492	2.645659
S	-2.229145	-1.166533	-0.831543
P	-2.238987	0.886133	-0.715914
O	-0.938263	1.306026	0.162894
O	-3.306607	1.388064	0.344966
O	-2.329025	1.461634	-2.076427
C	-2.009998	-1.671818	0.924906
C	-2.762929	-2.965363	1.186812
C	-4.273538	-2.822366	1.117983
C	0.325921	0.835990	-0.044909
C	-4.638474	1.789561	-0.058645
C	1.082856	0.524599	1.080056
C	0.885416	0.692112	-1.304874
C	-5.481974	0.637550	-0.544173
C	2.391127	0.087097	0.956392
C	2.189534	0.244716	-1.443415
C	2.932788	-0.050445	-0.311801
H	-2.376025	-0.881947	1.579398
H	-0.942578	-1.800101	1.094447
H	-2.420370	-3.744419	0.501446
H	-2.469745	-3.293812	2.186958
H	-4.611944	-2.549300	0.117950
H	-4.762363	-3.759582	1.383994
H	-4.627373	-2.055963	1.809671
H	-5.068212	2.231370	0.837677
H	-4.562710	2.571784	-0.814768
H	0.319625	0.945732	-2.191335
H	-5.536905	-0.160812	0.195252
H	-6.494415	1.002322	-0.719410
H	-5.118249	0.221112	-1.483664
H	2.962604	-0.142312	1.845452
H	2.606660	0.140953	-2.435521

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	1.883369
Cl2	C13	1.721540
S3	C8	1.840775
S3	P4	2.055944
P4	O7	1.479968
P4	O5	1.624960
P4	O6	1.586573
O5	C11	1.364653
O6	C12	1.448438
C8	H20	1.088387
C8	C9	1.519460
C8	H19	1.089143
C9	H21	1.092704
C9	C10	1.518922
C9	H22	1.092761
C10	H24	1.089993
C10	H23	1.090481
C10	H25	1.091332
C11	C13	1.391209
C11	C14	1.386091
C12	C15	1.508098
C12	H26	1.087779
C12	H27	1.090566
C13	C16	1.385018
C14	C17	1.385670
C14	H28	1.081784
C15	H29	1.089564
C15	H31	1.090119
C15	H30	1.090323
C16	H32	1.081500
C16	C18	1.385867
C17	C18	1.385676
C17	H33	1.081219

Solvation input


CPCM Dielectric	-0.02539660Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.05488026	Eh
Nuclear Repulsion	2248.64249379	Eh
Electronic Energy	-6676.69737405	Eh
One Electron Energy	-10609.06378070	Eh
Two Electron Energy	3932.36640665	Eh
Potential Energy	-8847.47072324	Eh
Kinetic Energy	4419.41584298	Eh
Virial Ratio	2.00195479
Dispersion correction	-0.018388673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-82.67037	81.64554	-1.02484
y	-6.18066	5.04462	-1.13603
z	5.27916	-3.97417	1.30499
μ [Debye]			5.11139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05488026	Eh
Final Single Point Energy	-4428.07326893
CPCM Dielectric	-0.0253966	Eh
Nuclear Repulsion	2248.64249379	Eh
Dispersion correction	-0.018388673	Eh

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