Profenofos_CONF356_water

Title:	Profenofos_CONF356_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395289
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_CONF356_water
Br	4.944610	0.180302	-0.185599
Cl	0.068037	2.696457	-0.632522
S	-2.207580	-2.029230	1.033255
P	-2.046494	-0.148615	0.205549
O	-0.909109	0.556612	1.136383
O	-3.342737	0.607082	0.713648
O	-1.738537	-0.124261	-1.242139
C	-2.841895	-2.975688	-0.400901
C	-4.284103	-2.663824	-0.754079
C	-4.781359	-3.578478	-1.863971
C	0.418395	0.448518	0.816069
C	-3.559654	2.029876	0.517340
C	1.010940	1.400177	-0.005176
C	1.182281	-0.579470	1.340312
C	-3.999036	2.356043	-0.887510
C	2.362006	1.330163	-0.304282
C	2.533889	-0.665226	1.049010
C	3.109055	0.288461	0.223508
H	-2.735361	-4.014961	-0.084799
H	-2.169511	-2.823665	-1.244300
H	-4.908964	-2.778457	0.133650
H	-4.374498	-1.622662	-1.072111
H	-4.177773	-3.474057	-2.766839
H	-4.749205	-4.625918	-1.560588
H	-5.812253	-3.341332	-2.126810
H	-4.336672	2.284957	1.235026
H	-2.660715	2.582074	0.795207
H	0.724682	-1.311468	1.992457
H	-4.882556	1.783743	-1.170588
H	-4.258432	3.414173	-0.932562
H	-3.214251	2.176846	-1.620438
H	2.808103	2.080930	-0.942178
H	3.115585	-1.474974	1.467261

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	1.883701
Cl2	C13	1.721328
S3	P4	2.061009
S3	C8	1.831650
P4	O7	1.480281
P4	O5	1.630166
P4	O6	1.584137
O5	C11	1.369873
O6	C12	1.452561
C8	C9	1.517220
C8	H19	1.091494
C8	H20	1.089281
C9	H22	1.092398
C9	H21	1.091629
C9	C10	1.521748
C10	H24	1.090965
C10	H25	1.089984
C10	H23	1.091050
C11	C13	1.389679
C11	C14	1.383876
C12	H27	1.090974
C12	C15	1.507662
C12	H26	1.088070
C13	C16	1.385549
C14	C17	1.385300
C14	H28	1.081902
C15	H30	1.090392
C15	H31	1.088661
C15	H29	1.090077
C16	H32	1.081464
C16	C18	1.386286
C17	H33	1.081201
C17	C18	1.386286

Solvation input


CPCM Dielectric	-0.02477171Eh
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	-4428.05487767	Eh
Nuclear Repulsion	2227.43002542	Eh
Electronic Energy	-6655.48490309	Eh
One Electron Energy	-10567.75985220	Eh
Two Electron Energy	3912.27494911	Eh
Potential Energy	-8847.48268639	Eh
Kinetic Energy	4419.42780872	Eh
Virial Ratio	2.00195208
Dispersion correction	-0.016891033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-83.38831	82.43760	-0.95071
y	-15.64110	15.17225	-0.46886
z	-5.04692	5.86470	0.81778
μ [Debye]			3.40300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05487767	Eh
Final Single Point Energy	-4428.0717687
CPCM Dielectric	-0.02477171	Eh
Nuclear Repulsion	2227.43002542	Eh
Dispersion correction	-0.016891033	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License