Profenofos_CONF331_water

Title:	Profenofos_CONF331_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395298
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_CONF331_water
Br	4.941904	0.274075	-0.394292
Cl	0.023886	2.736414	-0.202943
S	-2.162936	-2.253614	0.708608
P	-1.996497	-0.270757	0.171965
O	-0.858581	0.297759	1.195227
O	-3.296515	0.390490	0.786195
O	-1.688039	-0.031678	-1.255912
C	-2.802376	-2.957013	-0.863180
C	-4.209660	-2.528357	-1.236155
C	-5.268999	-2.912262	-0.218912
C	0.461270	0.281148	0.825629
C	-3.607176	1.804165	0.682261
C	1.007503	1.370347	0.157067
C	1.262431	-0.801561	1.143882
C	-4.115078	2.185047	-0.685701
C	2.345117	1.378338	-0.203433
C	2.602365	-0.808466	0.792372
C	3.128367	0.278976	0.112143
H	-2.761293	-4.033492	-0.688210
H	-2.087455	-2.730046	-1.651810
H	-4.239601	-1.453608	-1.429279
H	-4.430794	-3.007468	-2.193818
H	-6.259041	-2.611728	-0.561786
H	-5.287943	-3.991337	-0.057113
H	-5.096887	-2.432437	0.745244
H	-4.373981	1.965611	1.436824
H	-2.735572	2.395508	0.966076
H	0.842392	-1.642755	1.679203
H	-4.479111	3.211994	-0.647131
H	-3.337014	2.139490	-1.445865
H	-4.945573	1.549286	-0.993018
H	2.753864	2.232550	-0.725673
H	3.213937	-1.661741	1.050687

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	1.882928
Cl2	C13	1.721409
S3	P4	2.060924
S3	C8	1.836892
P4	O7	1.480249
P4	O5	1.632522
P4	O6	1.582584
O5	C11	1.370724
O6	C12	1.451134
C8	H19	1.091380
C8	C9	1.517664
C8	H20	1.088376
C9	H21	1.092373
C9	H22	1.093419
C9	C10	1.518014
C10	H23	1.089985
C10	H25	1.090620
C10	H24	1.091302
C11	C13	1.389856
C11	C14	1.383981
C12	H27	1.090840
C12	H26	1.087851
C12	C15	1.508097
C13	C16	1.385365
C14	C17	1.385291
C14	H28	1.081947
C15	H29	1.090242
C15	H30	1.088719
C15	H31	1.090118
C16	C18	1.386242
C16	H32	1.081428
C17	H33	1.081122
C17	C18	1.386333

Solvation input


CPCM Dielectric	-0.02457702Eh
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	-4428.05419565	Eh
Nuclear Repulsion	2239.81550173	Eh
Electronic Energy	-6667.86969738	Eh
One Electron Energy	-10592.60616679	Eh
Two Electron Energy	3924.73646940	Eh
Potential Energy	-8847.48384257	Eh
Kinetic Energy	4419.42964691	Eh
Virial Ratio	2.00195151
Dispersion correction	-0.017472892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.82630	83.81844	-1.00786
y	-15.39015	14.78877	-0.60138
z	-0.48357	1.08266	0.59909
μ [Debye]			3.34934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05419565	Eh
Final Single Point Energy	-4428.07166854
CPCM Dielectric	-0.02457702	Eh
Nuclear Repulsion	2239.81550173	Eh
Dispersion correction	-0.017472892	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License