Profenofos_CONF405_water

Title:	Profenofos_CONF405_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395273
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_CONF405_water
Br	4.766457	1.347158	-0.190772
Cl	0.552656	-2.119708	-0.889155
S	-3.620295	-1.102267	0.818729
P	-2.104287	0.185659	0.297969
O	-0.831711	-0.441437	1.098440
O	-2.443853	1.475063	1.163847
O	-1.829517	0.416273	-1.138443
C	-3.164968	-2.620272	-0.106013
C	-3.500211	-2.573710	-1.584821
C	-3.111993	-3.877605	-2.265994
C	0.435162	-0.011048	0.790200
C	-3.079070	2.638066	0.575505
C	1.202313	-0.720844	-0.125126
C	0.968296	1.102715	1.416028
C	-4.544572	2.412091	0.301997
C	2.497311	-0.324600	-0.417207
C	2.261430	1.512336	1.135173
C	3.011932	0.796277	0.215070
H	-3.736415	-3.403281	0.395106
H	-2.112459	-2.838390	0.072351
H	-4.569272	-2.390059	-1.707507
H	-2.979376	-1.743677	-2.061778
H	-3.366573	-3.851516	-3.325524
H	-2.038767	-4.059888	-2.188538
H	-3.627530	-4.730865	-1.822939
H	-2.936517	3.427599	1.309914
H	-2.545269	2.923290	-0.331491
H	0.373633	1.648459	2.136592
H	-5.080150	2.113659	1.203052
H	-4.981967	3.345002	-0.053882
H	-4.709245	1.659474	-0.469742
H	3.081246	-0.888018	-1.131888
H	2.662200	2.382970	1.635535

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	1.883225
Cl2	C13	1.721225
S3	C8	1.834887
S3	P4	2.056265
P4	O6	1.589847
P4	O7	1.480527
P4	O5	1.628942
O5	C11	1.373031
O6	C12	1.449904
C8	C9	1.517046
C8	H19	1.091226
C8	H20	1.089571
C9	H21	1.091637
C9	C10	1.521464
C9	H22	1.089822
C10	H23	1.089998
C10	H25	1.090930
C10	H24	1.091348
C11	C13	1.389299
C11	C14	1.384327
C12	C15	1.507835
C12	H26	1.087677
C12	H27	1.090384
C13	C16	1.385403
C14	C17	1.385231
C14	H28	1.081976
C15	H29	1.089865
C15	H31	1.090473
C15	H30	1.090086
C16	H32	1.081290
C16	C18	1.385992
C17	H33	1.081195
C17	C18	1.386572

Solvation input


CPCM Dielectric	-0.02527512Eh
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	-4428.05499327	Eh
Nuclear Repulsion	2236.58537303	Eh
Electronic Energy	-6664.64036630	Eh
One Electron Energy	-10586.02515678	Eh
Two Electron Energy	3921.38479049	Eh
Potential Energy	-8847.48136083	Eh
Kinetic Energy	4419.42636756	Eh
Virial Ratio	2.00195243
Dispersion correction	-0.017268254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-77.50656	76.61729	-0.88927
y	-15.78246	16.12574	0.34327
z	-3.25398	4.12728	0.87330
μ [Debye]			3.28600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05499327	Eh
Final Single Point Energy	-4428.07226152
CPCM Dielectric	-0.02527512	Eh
Nuclear Repulsion	2236.58537303	Eh
Dispersion correction	-0.017268254	Eh

Report data

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