Profenofos_CONF568_water

Title:	Profenofos_CONF568_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395220
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_CONF568_water
Br	4.359839	-1.263488	-0.222737
Cl	0.310847	1.387356	2.407634
S	-2.510176	-0.362721	0.984651
P	-2.257397	0.965459	-0.582345
O	-0.859836	1.722836	-0.244384
O	-3.176596	2.228152	-0.303209
O	-2.348693	0.355793	-1.929755
C	-2.923511	-1.945281	0.145439
C	-1.848534	-2.997719	0.347656
C	-0.504272	-2.647956	-0.266182
C	0.320833	1.026451	-0.260513
C	-4.485456	2.346030	-0.911849
C	0.985708	0.801423	0.938615
C	0.872441	0.579037	-1.449174
C	-5.480971	1.347779	-0.374492
C	2.192856	0.121081	0.957851
C	2.077082	-0.104397	-1.445653
C	2.721802	-0.333872	-0.240149
H	-3.096098	-1.750370	-0.911003
H	-3.869212	-2.265044	0.580708
H	-1.732721	-3.207515	1.413451
H	-2.233346	-3.917136	-0.102361
H	0.181638	-3.492416	-0.196751
H	-0.603073	-2.385911	-1.321012
H	-0.036533	-1.807510	0.246669
H	-4.797454	3.362985	-0.684179
H	-4.386536	2.261079	-1.994742
H	0.370538	0.774716	-2.386843
H	-5.558710	1.399343	0.710857
H	-6.460676	1.580960	-0.792317
H	-5.242094	0.322715	-0.660769
H	2.696259	-0.047760	1.900022
H	2.492848	-0.447444	-2.382847

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	1.883522
Cl2	C13	1.719527
S3	P4	2.069646
S3	C8	1.838374
P4	O6	1.586580
P4	O7	1.481736
P4	O5	1.625120
O5	C11	1.370836
O6	C12	1.448258
C8	H20	1.089063
C8	C9	1.517924
C8	H19	1.088047
C9	H21	1.092404
C9	H22	1.093583
C9	C10	1.518608
C10	H24	1.091373
C10	H23	1.090140
C10	H25	1.090021
C11	C14	1.384690
C11	C13	1.389462
C12	H26	1.087830
C12	H27	1.090715
C12	C15	1.508744
C13	C16	1.385800
C14	H28	1.081397
C14	C17	1.385011
C15	H29	1.089351
C15	H30	1.090309
C15	H31	1.090767
C16	H32	1.081484
C16	C18	1.386351
C17	C18	1.386204
C17	H33	1.081145

Solvation input


CPCM Dielectric	-0.02302458Eh
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	-4428.05333620	Eh
Nuclear Repulsion	2295.87033722	Eh
Electronic Energy	-6723.92367341	Eh
One Electron Energy	-10704.41381913	Eh
Two Electron Energy	3980.49014572	Eh
Potential Energy	-8847.48554933	Eh
Kinetic Energy	4419.43221313	Eh
Virial Ratio	2.00195073
Dispersion correction	-0.019419067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.19225	67.99057	-1.20168
y	0.02879	-0.74218	-0.71339
z	-6.91063	6.89310	-0.01753
μ [Debye]			3.55240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0533362	Eh
Final Single Point Energy	-4428.07275526
CPCM Dielectric	-0.02302458	Eh
Nuclear Repulsion	2295.87033722	Eh
Dispersion correction	-0.019419067	Eh

Report data

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