Profenofos_CONF628_water

Title:	Profenofos_CONF628_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395194
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_CONF628_water
Br	4.644890	0.949546	1.022034
Cl	0.696027	-2.319505	-0.976901
S	-3.706568	-0.452122	-1.454771
P	-2.277287	0.820233	-0.704074
O	-0.899572	0.087330	-1.141847
O	-2.158732	0.707838	0.877716
O	-2.499477	2.187134	-1.225787
C	-3.124817	-2.145211	-1.066043
C	-3.038459	-2.498446	0.406178
C	-2.719074	-3.976652	0.578095
C	0.330646	0.328344	-0.599462
C	-2.907990	1.569523	1.765504
C	1.206114	-0.747332	-0.493984
C	0.748466	1.588248	-0.200846
C	-4.382724	1.251502	1.780970
C	2.493914	-0.569858	-0.015154
C	2.028282	1.776726	0.294085
C	2.893127	0.697304	0.378063
H	-2.180724	-2.309796	-1.582339
H	-3.873099	-2.767012	-1.561961
H	-2.265195	-1.905447	0.894383
H	-3.983280	-2.257319	0.898056
H	-1.760954	-4.230288	0.121409
H	-2.659808	-4.239168	1.634242
H	-3.483283	-4.607312	0.121488
H	-2.465517	1.401882	2.745323
H	-2.729649	2.610825	1.493131
H	0.090884	2.442876	-0.292509
H	-4.871008	1.494445	0.836840
H	-4.565872	0.201131	2.008161
H	-4.858304	1.850754	2.557671
H	3.160795	-1.419228	0.047589
H	2.332238	2.768636	0.598395

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	1.883348
Cl2	C13	1.721954
S3	P4	2.055548
S3	C8	1.831965
P4	O6	1.590204
P4	O5	1.620769
P4	O7	1.479855
O5	C11	1.365908
O6	C12	1.446394
C8	C9	1.516465
C8	H20	1.092015
C8	H19	1.088559
C9	C10	1.522056
C9	H22	1.092141
C9	H21	1.089922
C10	H24	1.089896
C10	H25	1.090980
C10	H23	1.091278
C11	C14	1.385939
C11	C13	1.390916
C12	C15	1.508714
C12	H26	1.088086
C12	H27	1.091010
C13	C16	1.385353
C14	C17	1.385067
C14	H28	1.082222
C15	H30	1.090155
C15	H31	1.090204
C15	H29	1.090332
C16	H32	1.081710
C16	C18	1.385529
C17	C18	1.385699
C17	H33	1.081147

Solvation input


CPCM Dielectric	-0.02567793Eh
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	-4428.05442706	Eh
Nuclear Repulsion	2248.92579050	Eh
Electronic Energy	-6676.98021756	Eh
One Electron Energy	-10609.48071789	Eh
Two Electron Energy	3932.50050034	Eh
Potential Energy	-8847.46476859	Eh
Kinetic Energy	4419.41034153	Eh
Virial Ratio	2.00195594
Dispersion correction	-0.018573964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-74.04301	73.61128	-0.43174
y	-16.72427	15.54029	-1.18398
z	2.34506	-0.59764	1.74742
μ [Debye]			5.47619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05442706	Eh
Final Single Point Energy	-4428.07300102
CPCM Dielectric	-0.02567793	Eh
Nuclear Repulsion	2248.9257905	Eh
Dispersion correction	-0.018573964	Eh

Report data

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