Profenofos_CONF249_water

Title:	Profenofos_CONF249_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395309
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_CONF249_water
Br	4.309769	-0.885540	0.571805
Cl	0.099946	2.557167	1.420015
S	-2.583065	-1.161589	0.683334
P	-2.601951	0.181039	-0.891465
O	-1.252950	1.048659	-0.622181
O	-3.698738	1.292902	-0.639712
O	-2.732135	-0.410244	-2.240423
C	-3.417594	-2.613955	-0.076782
C	-2.487570	-3.518969	-0.860460
C	-1.354523	-4.108131	-0.038627
C	-0.009019	0.549782	-0.374537
C	-3.778830	2.076353	0.576010
C	0.757444	1.203264	0.584345
C	0.522445	-0.536892	-1.050805
C	-3.455201	3.518254	0.284596
C	2.046119	0.783567	0.868238
C	1.806770	-0.974284	-0.768723
C	2.557463	-0.311167	0.189603
H	-4.256279	-2.267283	-0.677763
H	-3.835938	-3.139279	0.782914
H	-3.110544	-4.326164	-1.256313
H	-2.091086	-2.987603	-1.726325
H	-0.666441	-3.337034	0.311321
H	-1.732454	-4.641725	0.835112
H	-0.776235	-4.815678	-0.632859
H	-4.798369	1.963812	0.941316
H	-3.111461	1.678192	1.343418
H	-0.050054	-1.043773	-1.816451
H	-2.436460	3.639262	-0.081655
H	-4.142956	3.942128	-0.446803
H	-3.549943	4.094495	1.205107
H	2.627444	1.310711	1.612168
H	2.203071	-1.821843	-1.310351

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	1.883231
Cl2	C13	1.721540
S3	C8	1.839452
S3	P4	2.069541
P4	O6	1.581948
P4	O7	1.478598
P4	O5	1.626371
O5	C11	1.362927
O6	C12	1.448513
C8	H19	1.088463
C8	H20	1.090896
C8	C9	1.515964
C9	H22	1.090537
C9	H21	1.093782
C9	C10	1.518656
C10	H23	1.091105
C10	H24	1.091318
C10	H25	1.090024
C11	C14	1.385876
C11	C13	1.390669
C12	H26	1.088841
C12	H27	1.092167
C12	C15	1.506232
C13	C16	1.384711
C14	C17	1.385775
C14	H28	1.082080
C15	H29	1.089319
C15	H30	1.089780
C15	H31	1.090124
C16	H32	1.081319
C16	C18	1.385807
C17	H33	1.081097
C17	C18	1.386237

Solvation input


CPCM Dielectric	-0.02532743Eh
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	-4428.05427298	Eh
Nuclear Repulsion	2262.44963582	Eh
Electronic Energy	-6690.50390880	Eh
One Electron Energy	-10636.69721030	Eh
Two Electron Energy	3946.19330150	Eh
Potential Energy	-8847.46436792	Eh
Kinetic Energy	4419.41009494	Eh
Virial Ratio	2.00195596
Dispersion correction	-0.018375491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.40904	64.92522	-0.48382
y	-6.06061	5.49357	-0.56704
z	-7.52491	9.03258	1.50767
μ [Debye]			4.27497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05427298	Eh
Final Single Point Energy	-4428.07264847
CPCM Dielectric	-0.02532743	Eh
Nuclear Repulsion	2262.44963582	Eh
Dispersion correction	-0.018375491	Eh

Report data

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