Profenofos_CONF732_water

Title:	Profenofos_CONF732_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395165
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_CONF732_water
Br	4.255994	1.630427	0.817335
Cl	-0.313261	-1.260152	1.845138
S	-3.684270	-1.363751	-1.495759
P	-2.173457	0.011333	-1.313941
O	-0.869310	-0.923724	-1.022854
O	-2.351809	0.772343	0.066528
O	-2.070507	0.861573	-2.521902
C	-3.643766	-2.285068	0.094674
C	-2.783253	-3.533618	0.043479
C	-2.864599	-4.299547	1.355398
C	0.299447	-0.334206	-0.614095
C	-2.400807	2.214015	0.200979
C	0.681125	-0.421377	0.718928
C	1.110091	0.328008	-1.520541
C	-1.037214	2.773606	0.513902
C	1.863811	0.156605	1.151520
C	2.295233	0.910723	-1.103402
C	2.656280	0.826491	0.232579
H	-4.688961	-2.542623	0.271883
H	-3.346424	-1.609773	0.896696
H	-3.116720	-4.170331	-0.778252
H	-1.747399	-3.266709	-0.164669
H	-2.250706	-5.199447	1.316652
H	-2.512489	-3.695499	2.193139
H	-3.888106	-4.606844	1.575187
H	-2.815894	2.661227	-0.702235
H	-3.097718	2.399118	1.016147
H	0.822476	0.380311	-2.562032
H	-1.127508	3.847560	0.681445
H	-0.619510	2.329896	1.417629
H	-0.337102	2.623001	-0.308433
H	2.144398	0.082932	2.193257
H	2.915609	1.423739	-1.825001

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	1.883438
Cl2	C13	1.720667
S3	P4	2.050968
S3	C8	1.838462
P4	O7	1.480769
P4	O6	1.586392
P4	O5	1.630909
O5	C11	1.371353
O6	C12	1.448757
C8	H20	1.089805
C8	H19	1.090949
C8	C9	1.517228
C9	H22	1.089752
C9	H21	1.091717
C9	C10	1.521314
C10	H23	1.090039
C10	H24	1.091176
C10	H25	1.091011
C11	C13	1.389326
C11	C14	1.384672
C12	H26	1.089996
C12	H27	1.088323
C12	C15	1.506801
C13	C16	1.385621
C14	H28	1.081740
C14	C17	1.384963
C15	H30	1.089990
C15	H29	1.090688
C15	H31	1.090446
C16	C18	1.386076
C16	H32	1.081375
C17	C18	1.386469
C17	H33	1.081091

Solvation input


CPCM Dielectric	-0.02523116Eh
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	-4428.05536810	Eh
Nuclear Repulsion	2289.48455370	Eh
Electronic Energy	-6717.53992180	Eh
One Electron Energy	-10690.70154038	Eh
Two Electron Energy	3973.16161857	Eh
Potential Energy	-8847.47134114	Eh
Kinetic Energy	4419.41597304	Eh
Virial Ratio	2.00195487
Dispersion correction	-0.019934829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.25391	59.11377	-0.14014
y	-22.17415	22.02511	-0.14904
z	-4.03250	5.75041	1.71791
μ [Debye]			4.39743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0553681	Eh
Final Single Point Energy	-4428.07530293
CPCM Dielectric	-0.02523116	Eh
Nuclear Repulsion	2289.4845537	Eh
Dispersion correction	-0.019934829	Eh

Report data

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