Profenofos_CONF398_water

Title:	Profenofos_CONF398_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395278
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_CONF398_water
Br	4.387700	-1.444428	-0.523369
Cl	0.551125	1.000242	2.573605
S	-2.610182	-1.010956	-1.022494
P	-2.301028	1.008501	-0.760262
O	-0.960242	1.222645	0.134981
O	-3.302670	1.583238	0.325022
O	-2.273623	1.660548	-2.089217
C	-3.050765	-1.651476	0.639264
C	-1.898235	-1.795367	1.613821
C	-0.756223	-2.660586	1.108658
C	0.245499	0.628097	-0.081152
C	-4.558814	2.202392	-0.049741
C	1.069558	0.450202	1.026627
C	0.686589	0.210113	-1.327733
C	-5.567257	1.213756	-0.578338
C	2.306644	-0.159043	0.903195
C	1.920219	-0.406028	-1.463831
C	2.718341	-0.591417	-0.347195
H	-3.482972	-2.627225	0.409107
H	-3.851916	-1.035252	1.044607
H	-1.535534	-0.810727	1.909862
H	-2.319704	-2.239363	2.519850
H	-1.106753	-3.661351	0.849226
H	-0.281286	-2.237888	0.222448
H	0.014041	-2.766626	1.872533
H	-4.914058	2.663845	0.868964
H	-4.365534	2.996656	-0.771377
H	0.086992	0.369296	-2.213658
H	-6.515708	1.732058	-0.721677
H	-5.274704	0.795671	-1.541436
H	-5.736477	0.396980	0.123267
H	2.924792	-0.291572	1.780699
H	2.239122	-0.728226	-2.445216

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	1.882930
Cl2	C13	1.721760
S3	P4	2.059745
S3	C8	1.834617
P4	O7	1.480553
P4	O6	1.584756
P4	O5	1.626353
O5	C11	1.361621
O6	C12	1.449723
C8	H20	1.088980
C8	C9	1.516177
C8	H19	1.091724
C9	H21	1.090279
C9	H22	1.093461
C9	C10	1.519205
C10	H24	1.090691
C10	H25	1.089980
C10	H23	1.091653
C11	C14	1.386808
C11	C13	1.392083
C12	C15	1.507904
C12	H26	1.087730
C12	H27	1.090399
C13	C16	1.384484
C14	H28	1.081535
C14	C17	1.385639
C15	H29	1.090295
C15	H30	1.089927
C15	H31	1.089958
C16	H32	1.081519
C16	C18	1.385611
C17	C18	1.385007
C17	H33	1.081031

Solvation input


CPCM Dielectric	-0.02671141Eh
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	-4428.05494440	Eh
Nuclear Repulsion	2288.45829312	Eh
Electronic Energy	-6716.51323752	Eh
One Electron Energy	-10688.83215767	Eh
Two Electron Energy	3972.31892015	Eh
Potential Energy	-8847.46996239	Eh
Kinetic Energy	4419.41501799	Eh
Virial Ratio	2.00195499
Dispersion correction	-0.020200732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.41034	69.89405	-1.51629
y	4.60889	-5.73128	-1.12240
z	5.83596	-4.56840	1.26756
μ [Debye]			5.77699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0549444	Eh
Final Single Point Energy	-4428.07514514
CPCM Dielectric	-0.02671141	Eh
Nuclear Repulsion	2288.45829312	Eh
Dispersion correction	-0.020200732	Eh

Report data

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