Profenofos_CONF358_water

Title:	Profenofos_CONF358_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395288
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_CONF358_water
Br	4.563587	-0.736012	0.448033
Cl	0.567417	3.034618	0.784087
S	-2.446487	-0.881407	0.749599
P	-2.382047	0.316279	-0.934467
O	-1.022649	1.170807	-0.689538
O	-3.456490	1.470443	-0.821857
O	-2.474893	-0.382392	-2.234119
C	-3.464888	-2.282678	0.130206
C	-2.663420	-3.352288	-0.586075
C	-1.596150	-4.003416	0.275560
C	0.226366	0.673950	-0.466065
C	-3.683748	2.241612	0.382617
C	1.103001	1.492238	0.239458
C	0.661469	-0.564206	-0.913825
C	-5.004262	1.861013	0.998056
C	2.398140	1.083239	0.506834
C	1.952079	-0.990176	-0.641897
C	2.809262	-0.165511	0.068760
H	-4.268583	-1.888348	-0.489725
H	-3.927418	-2.681271	1.034155
H	-3.383013	-4.108164	-0.912874
H	-2.219228	-2.942734	-1.493860
H	-0.830316	-3.288528	0.580028
H	-2.026225	-4.438152	1.179489
H	-1.095958	-4.803332	-0.270279
H	-2.865933	2.107191	1.093771
H	-3.675026	3.285036	0.071770
H	0.012305	-1.210074	-1.489908
H	-5.827958	2.005854	0.299518
H	-5.006679	0.823856	1.332820
H	-5.186391	2.494321	1.866400
H	3.061115	1.738833	1.054555
H	2.266554	-1.962235	-0.995504

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	1.883342
Cl2	C13	1.721164
S3	C8	1.839660
S3	P4	2.067531
P4	O7	1.478464
P4	O6	1.580887
P4	O5	1.624245
O5	C11	1.362661
O6	C12	1.448139
C8	H19	1.088915
C8	H20	1.090841
C8	C9	1.516402
C9	H22	1.090465
C9	H21	1.093600
C9	C10	1.518370
C10	H23	1.090994
C10	H24	1.091351
C10	H25	1.089953
C11	C14	1.386663
C11	C13	1.391347
C12	C15	1.505782
C12	H26	1.092076
C12	H27	1.088777
C13	C16	1.384253
C14	C17	1.386026
C14	H28	1.081865
C15	H30	1.089847
C15	H31	1.090079
C15	H29	1.089683
C16	H32	1.081359
C16	C18	1.385751
C17	H33	1.081125
C17	C18	1.385593

Solvation input


CPCM Dielectric	-0.02608182Eh
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	-4428.05408874	Eh
Nuclear Repulsion	2242.05200120	Eh
Electronic Energy	-6670.10608994	Eh
One Electron Energy	-10595.90331129	Eh
Two Electron Energy	3925.79722135	Eh
Potential Energy	-8847.47409181	Eh
Kinetic Energy	4419.42000307	Eh
Virial Ratio	2.00195367
Dispersion correction	-0.017623762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-73.84053	72.89103	-0.94950
y	-11.43448	10.85055	-0.58393
z	-1.78180	3.52525	1.74345
μ [Debye]			5.25984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05408874	Eh
Final Single Point Energy	-4428.0717125
CPCM Dielectric	-0.02608182	Eh
Nuclear Repulsion	2242.0520012	Eh
Dispersion correction	-0.017623762	Eh

Report data

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