Profenofos_CONF889_water

Title:	Profenofos_CONF889_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395102
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_CONF889_water
Br	4.660773	1.081159	-0.448733
Cl	-0.142959	1.999971	2.079567
S	-3.736330	-1.315933	0.693741
P	-2.151371	-0.392929	-0.222836
O	-0.970745	-0.556291	0.895427
O	-2.578327	1.129974	-0.117251
O	-1.736632	-0.877243	-1.560532
C	-3.251635	-3.076568	0.502363
C	-3.679089	-3.677525	-0.823278
C	-3.250716	-5.134452	-0.914836
C	0.311757	-0.189093	0.572663
C	-2.613629	2.012572	-1.264863
C	0.828174	1.001052	1.070263
C	1.105743	-1.005326	-0.214879
C	-1.252196	2.581012	-1.572653
C	2.126904	1.385214	0.776003
C	2.405606	-0.636654	-0.517012
C	2.901064	0.561623	-0.025947
H	-3.742829	-3.579960	1.336179
H	-2.177676	-3.170099	0.667308
H	-4.763168	-3.598358	-0.925278
H	-3.242111	-3.111760	-1.646636
H	-2.166915	-5.233705	-0.836600
H	-3.697630	-5.733229	-0.119714
H	-3.554062	-5.569838	-1.866966
H	-3.028331	1.486674	-2.125709
H	-3.313099	2.798813	-0.988076
H	0.713325	-1.943799	-0.582130
H	-0.847380	3.132192	-0.724371
H	-0.542114	1.804360	-1.858812
H	-1.340823	3.274016	-2.409907
H	2.509963	2.316602	1.170326
H	3.011460	-1.286692	-1.132743

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	1.882881
Cl2	C13	1.720358
S3	P4	2.050401
S3	C8	1.836135
P4	O7	1.481890
P4	O6	1.585141
P4	O5	1.634343
O5	C11	1.372524
O6	C12	1.448185
C8	C9	1.516967
C8	H20	1.090570
C8	H19	1.090836
C9	H22	1.090394
C9	C10	1.521356
C9	H21	1.091741
C10	H23	1.091145
C10	H25	1.090014
C10	H24	1.091093
C11	C13	1.389510
C11	C14	1.384512
C12	H26	1.090689
C12	H27	1.088138
C12	C15	1.507103
C13	C16	1.385954
C14	C17	1.384503
C14	H28	1.081479
C15	H29	1.089614
C15	H30	1.090547
C15	H31	1.090460
C16	H32	1.081531
C16	C18	1.385911
C17	C18	1.386539
C17	H33	1.081080

Solvation input


CPCM Dielectric	-0.02444976Eh
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	-4428.05481074	Eh
Nuclear Repulsion	2240.51200766	Eh
Electronic Energy	-6668.56681840	Eh
One Electron Energy	-10593.50081952	Eh
Two Electron Energy	3924.93400112	Eh
Potential Energy	-8847.48793003	Eh
Kinetic Energy	4419.43311928	Eh
Virial Ratio	2.00195086
Dispersion correction	-0.017729259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.81408	65.44512	-0.36896
y	-29.65104	29.18439	-0.46665
z	-9.75299	9.66622	-0.08677
μ [Debye]			1.52808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05481074	Eh
Final Single Point Energy	-4428.07254
CPCM Dielectric	-0.02444976	Eh
Nuclear Repulsion	2240.51200766	Eh
Dispersion correction	-0.017729259	Eh

Report data

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