Profenofos_CONF283_water

Title:	Profenofos_CONF283_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395303
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_CONF283_water
Br	4.328980	-1.149348	0.190805
Cl	-0.048206	1.592550	2.104700
S	-2.526525	-0.472279	0.680560
P	-2.284693	0.690704	-1.015655
O	-0.958747	1.580578	-0.675647
O	-3.381892	1.827710	-1.026801
O	-2.229967	-0.046737	-2.297048
C	-2.897154	-2.135302	-0.015611
C	-1.799577	-3.136079	0.296994
C	-0.445264	-2.791493	-0.297634
C	0.250043	0.959975	-0.496873
C	-3.732223	2.626610	0.130455
C	0.794212	0.889865	0.779877
C	0.941758	0.424598	-1.570150
C	-5.113721	2.266571	0.608949
C	2.012452	0.265210	0.994023
C	2.162255	-0.199283	-1.372874
C	2.680149	-0.284265	-0.089746
H	-3.059041	-2.043054	-1.087470
H	-3.840962	-2.436771	0.436792
H	-1.714047	-3.264625	1.378419
H	-2.143249	-4.096882	-0.096313
H	0.257028	-3.612620	-0.152635
H	-0.515528	-2.599862	-1.369530
H	-0.012965	-1.908639	0.173707
H	-2.995756	2.503651	0.927866
H	-3.683159	3.663308	-0.198425
H	0.533761	0.501592	-2.568689
H	-5.386973	2.927774	1.431447
H	-5.854832	2.391364	-0.180115
H	-5.158405	1.240782	0.973791
H	2.417466	0.213986	1.995618
H	2.686837	-0.614119	-2.222243

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	1.883009
Cl2	C13	1.720055
S3	C8	1.840561
S3	P4	2.070787
P4	O7	1.479453
P4	O6	1.580112
P4	O5	1.632671
O5	C11	1.370504
O6	C12	1.449212
C8	H20	1.089186
C8	C9	1.517877
C8	H19	1.087933
C9	H21	1.092392
C9	H22	1.093592
C9	C10	1.518712
C10	H23	1.090178
C10	H24	1.091156
C10	H25	1.090172
C11	C13	1.389650
C11	C14	1.384566
C12	C15	1.505696
C12	H26	1.092413
C12	H27	1.088720
C13	C16	1.385699
C14	H28	1.081420
C14	C17	1.384831
C15	H31	1.089656
C15	H29	1.090119
C15	H30	1.089698
C16	H32	1.081597
C16	C18	1.386469
C17	H33	1.081066
C17	C18	1.386309

Solvation input


CPCM Dielectric	-0.02430540Eh
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	-4428.05348148	Eh
Nuclear Repulsion	2305.93368623	Eh
Electronic Energy	-6733.98716771	Eh
One Electron Energy	-10724.06919028	Eh
Two Electron Energy	3990.08202257	Eh
Potential Energy	-8847.47894824	Eh
Kinetic Energy	4419.42546676	Eh
Virial Ratio	2.00195229
Dispersion correction	-0.019423633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-64.80008	64.25615	-0.54393
y	1.25922	-1.42876	-0.16955
z	-4.31371	5.66473	1.35102
μ [Debye]			3.72689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05348148	Eh
Final Single Point Energy	-4428.07290511
CPCM Dielectric	-0.0243054	Eh
Nuclear Repulsion	2305.93368623	Eh
Dispersion correction	-0.019423633	Eh

Report data

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