Profenofos_CONF784_water

Title:	Profenofos_CONF784_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395140
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_CONF784_water
Br	4.381809	2.009462	-0.648169
Cl	-0.400419	1.775448	2.078102
S	-3.069736	-2.048735	1.388100
P	-1.677159	-1.294089	0.074034
O	-0.498010	-1.010583	1.159446
O	-2.163585	0.160580	-0.344328
O	-1.298399	-2.174830	-1.056485
C	-4.096312	-3.010973	0.210198
C	-4.929470	-2.160983	-0.730368
C	-5.785486	-3.037431	-1.632937
C	0.625820	-0.332661	0.750789
C	-2.122506	0.674140	-1.697342
C	0.794414	0.996481	1.117372
C	1.591219	-0.966790	-0.012534
C	-0.835135	1.407820	-1.973056
C	1.918889	1.699803	0.714166
C	2.719370	-0.276873	-0.423638
C	2.866280	1.054569	-0.065517
H	-4.735658	-3.611501	0.859200
H	-3.445974	-3.699389	-0.328612
H	-5.560281	-1.485505	-0.149574
H	-4.283852	-1.534471	-1.349886
H	-5.167958	-3.688249	-2.253810
H	-6.459578	-3.670579	-1.054151
H	-6.394831	-2.426948	-2.299321
H	-2.276446	-0.137025	-2.408951
H	-2.976232	1.345715	-1.767178
H	1.471057	-2.008295	-0.278288
H	-0.674628	2.217101	-1.260849
H	0.027611	0.740706	-1.950253
H	-0.888581	1.847645	-2.969545
H	2.033200	2.735585	1.003914
H	3.462267	-0.786596	-1.021207

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	1.883649
Cl2	C13	1.719714
S3	P4	2.058041
S3	C8	1.834997
P4	O7	1.482308
P4	O6	1.589874
P4	O5	1.627540
O5	C11	1.374617
O6	C12	1.447784
C8	C9	1.517004
C8	H20	1.089574
C8	H19	1.091147
C9	C10	1.521695
C9	H22	1.092311
C9	H21	1.091565
C10	H23	1.091049
C10	H25	1.089981
C10	H24	1.090995
C11	C14	1.384477
C11	C13	1.389038
C12	H26	1.089988
C12	H27	1.088457
C12	C15	1.507192
C13	C16	1.386247
C14	C17	1.384816
C14	H28	1.081571
C15	H29	1.089925
C15	H31	1.090547
C15	H30	1.090822
C16	C18	1.386284
C16	H32	1.081603
C17	C18	1.386568
C17	H33	1.081112

Solvation input


CPCM Dielectric	-0.02472888Eh
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	-4428.05494074	Eh
Nuclear Repulsion	2251.69342792	Eh
Electronic Energy	-6679.74836866	Eh
One Electron Energy	-10615.66023167	Eh
Two Electron Energy	3935.91186302	Eh
Potential Energy	-8847.47473052	Eh
Kinetic Energy	4419.41978979	Eh
Virial Ratio	2.00195391
Dispersion correction	-0.018704038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-72.26369	71.32583	-0.93786
y	-33.20846	33.48349	0.27503
z	-13.06145	12.15139	-0.91005
μ [Debye]			3.39444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05494074	Eh
Final Single Point Energy	-4428.07364477
CPCM Dielectric	-0.02472888	Eh
Nuclear Repulsion	2251.69342792	Eh
Dispersion correction	-0.018704038	Eh

Report data

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