Profenofos_CONF111_water

Title:	Profenofos_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395353
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_CONF111_water
Br	4.268891	-1.065601	0.227624
Cl	-0.185274	1.440317	2.268214
S	-2.731518	-0.494957	0.673531
P	-2.324152	0.699568	-0.968400
O	-1.051171	1.634617	-0.541228
O	-3.454573	1.793664	-1.092482
O	-2.105625	-0.053951	-2.222522
C	-2.417688	-2.165648	-0.016370
C	-0.946611	-2.530469	-0.075746
C	-0.762591	-3.953631	-0.583169
C	0.173422	1.041743	-0.377979
C	-4.179653	2.433140	-0.016441
C	0.685762	0.862984	0.901811
C	0.914470	0.634860	-1.475966
C	-3.372337	3.488755	0.696095
C	1.910402	0.240311	1.089632
C	2.141485	0.017035	-1.304362
C	2.620681	-0.189591	-0.019846
H	-2.905753	-2.247302	-0.986106
H	-2.952432	-2.823279	0.671460
H	-0.413275	-1.839606	-0.731474
H	-0.505024	-2.426109	0.917506
H	-1.167340	-4.074351	-1.589249
H	0.295026	-4.215208	-0.619714
H	-1.259785	-4.677358	0.064392
H	-5.046866	2.874163	-0.502934
H	-4.542889	1.671475	0.676549
H	0.536081	0.805928	-2.474460
H	-2.965494	4.221051	-0.000602
H	-4.033146	4.015453	1.384926
H	-2.556846	3.068917	1.283093
H	2.288085	0.099304	2.093250
H	2.700796	-0.299664	-2.173766

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	1.882878
Cl2	C13	1.720196
S3	C8	1.834574
S3	P4	2.070936
P4	O5	1.636238
P4	O7	1.479313
P4	O6	1.578067
O5	C11	1.370320
O6	C12	1.446560
C8	H20	1.091577
C8	H19	1.088698
C8	C9	1.516802
C9	H22	1.091989
C9	H21	1.091658
C9	C10	1.522081
C10	H24	1.090097
C10	H23	1.091143
C10	H25	1.091017
C11	C13	1.390075
C11	C14	1.385742
C12	H27	1.091929
C12	H26	1.087766
C12	C15	1.507909
C13	C16	1.386630
C14	C17	1.384457
C14	H28	1.081403
C15	H29	1.089571
C15	H31	1.088970
C15	H30	1.090214
C16	H32	1.081562
C16	C18	1.385732
C17	H33	1.081199
C17	C18	1.386472

Solvation input


CPCM Dielectric	-0.02476609Eh
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	-4428.05327172	Eh
Nuclear Repulsion	2307.08585329	Eh
Electronic Energy	-6735.13912501	Eh
One Electron Energy	-10726.38442819	Eh
Two Electron Energy	3991.24530318	Eh
Potential Energy	-8847.47304956	Eh
Kinetic Energy	4419.41977783	Eh
Virial Ratio	2.00195354
Dispersion correction	-0.019251921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.51865	57.99226	-0.52640
y	1.78873	-1.84811	-0.05938
z	-6.31797	7.57480	1.25683
μ [Debye]			3.46677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05327172	Eh
Final Single Point Energy	-4428.07252364
CPCM Dielectric	-0.02476609	Eh
Nuclear Repulsion	2307.08585329	Eh
Dispersion correction	-0.019251921	Eh

Report data

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