Profenofos_CONF222_water

Title:	Profenofos_CONF222_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395319
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_CONF222_water
Br	4.545969	0.623771	1.305058
Cl	0.275169	2.322228	-1.732185
S	-2.349135	-1.678815	0.820699
P	-2.171523	-0.168343	-0.570608
O	-0.757411	-0.396194	-1.343877
O	-1.863321	1.074751	0.362432
O	-3.249715	-0.055975	-1.576580
C	-2.846744	-3.077090	-0.261011
C	-4.351176	-3.180077	-0.428250
C	-4.727308	-4.394777	-1.263585
C	0.448240	-0.174332	-0.729841
C	-2.841874	2.113847	0.619146
C	1.050784	1.074549	-0.835626
C	1.085527	-1.189082	-0.036892
C	-3.956955	1.637876	1.515891
C	2.277620	1.318450	-0.239950
C	2.312721	-0.960708	0.565738
C	2.892808	0.294225	0.465159
H	-2.447195	-3.961702	0.236823
H	-2.330966	-2.996124	-1.219086
H	-4.819726	-3.247756	0.555624
H	-4.733280	-2.272350	-0.897647
H	-4.292792	-4.341710	-2.263050
H	-4.382355	-5.320319	-0.799114
H	-5.809452	-4.465821	-1.377519
H	-2.272622	2.910912	1.092249
H	-3.224082	2.490649	-0.330070
H	0.627610	-2.167114	0.027993
H	-3.574580	1.244346	2.457814
H	-4.605030	2.483727	1.745948
H	-4.572295	0.873459	1.040013
H	2.729958	2.297126	-0.329522
H	2.795240	-1.763543	1.106081

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	1.883341
Cl2	C13	1.721075
S3	P4	2.061263
S3	C8	1.836541
P4	O5	1.627751
P4	O6	1.584561
P4	O7	1.478886
O5	C11	1.371079
O6	C12	1.450237
C8	C9	1.517198
C8	H19	1.090879
C8	H20	1.091096
C9	H22	1.091011
C9	H21	1.091846
C9	C10	1.521432
C10	H24	1.091492
C10	H25	1.090442
C10	H23	1.091124
C11	C14	1.384208
C11	C13	1.390667
C12	H27	1.090447
C12	C15	1.508014
C12	H26	1.087744
C13	C16	1.385440
C14	C17	1.386118
C14	H28	1.081871
C15	H31	1.090613
C15	H29	1.090090
C15	H30	1.090134
C16	C18	1.387325
C16	H32	1.081869
C17	C18	1.386172
C17	H33	1.081360

Solvation input


CPCM Dielectric	-0.02691111Eh
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	-4428.05426353	Eh
Nuclear Repulsion	2236.75918175	Eh
Electronic Energy	-6664.81344528	Eh
One Electron Energy	-10585.88337313	Eh
Two Electron Energy	3921.06992785	Eh
Potential Energy	-8847.47038224	Eh
Kinetic Energy	4419.41611871	Eh
Virial Ratio	2.00195459
Dispersion correction	-0.016974985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-78.97955	78.95783	-0.02172
y	-25.71433	24.81212	-0.90221
z	-8.39042	9.82641	1.43599
μ [Debye]			4.31097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05426353	Eh
Final Single Point Energy	-4428.07123851
CPCM Dielectric	-0.02691111	Eh
Nuclear Repulsion	2236.75918175	Eh
Dispersion correction	-0.016974985	Eh

Report data

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