Profenofos_CONF825_water

Title:	Profenofos_CONF825_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395119
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_CONF825_water
Br	4.787852	-0.562614	-0.087449
Cl	0.403377	2.119970	1.906682
S	-2.044080	-0.589040	1.120970
P	-2.149738	0.456623	-0.664301
O	-0.855837	1.438633	-0.619475
O	-3.213154	1.621040	-0.516333
O	-2.248614	-0.410064	-1.861427
C	-2.275554	-2.316725	0.554892
C	-3.713458	-2.672720	0.230025
C	-3.825644	-4.125536	-0.207858
C	0.411105	0.932162	-0.507017
C	-4.591778	1.462392	-0.928498
C	1.137373	1.209293	0.645186
C	0.991812	0.196155	-1.525984
C	-5.461599	0.978292	0.203642
C	2.443755	0.768443	0.780546
C	2.294641	-0.258006	-1.402234
C	3.008977	0.034205	-0.251157
H	-1.912871	-2.907992	1.397760
H	-1.604754	-2.505922	-0.281590
H	-4.338706	-2.496168	1.107484
H	-4.090167	-2.021860	-0.561072
H	-3.473695	-4.806103	0.568944
H	-4.860936	-4.384469	-0.429863
H	-3.237580	-4.314846	-1.107137
H	-4.899660	2.451692	-1.261752
H	-4.648300	0.791557	-1.786804
H	0.437037	-0.008976	-2.431352
H	-5.409501	1.647229	1.062525
H	-6.496586	0.953375	-0.138324
H	-5.195398	-0.027620	0.527169
H	2.995636	0.997958	1.681948
H	2.734473	-0.828959	-2.207975

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	1.883451
Cl2	C13	1.720307
S3	P4	2.071658
S3	C8	1.832736
P4	O7	1.481227
P4	O5	1.624972
P4	O6	1.583861
O5	C11	1.369051
O6	C12	1.447637
C8	C9	1.516522
C8	H19	1.091587
C8	H20	1.088793
C9	H21	1.091806
C9	C10	1.521513
C9	H22	1.091496
C10	H25	1.091036
C10	H24	1.090028
C10	H23	1.091082
C11	C14	1.384637
C11	C13	1.389906
C12	H27	1.090827
C12	H26	1.088377
C12	C15	1.507542
C13	C16	1.385390
C14	C17	1.385258
C14	H28	1.081455
C15	H31	1.089675
C15	H29	1.089895
C15	H30	1.090303
C16	H32	1.081562
C16	C18	1.386720
C17	C18	1.385872
C17	H33	1.081045

Solvation input


CPCM Dielectric	-0.02367136Eh
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	-4428.05491922	Eh
Nuclear Repulsion	2233.36980663	Eh
Electronic Energy	-6661.42472585	Eh
One Electron Energy	-10579.26539077	Eh
Two Electron Energy	3917.84066492	Eh
Potential Energy	-8847.48109551	Eh
Kinetic Energy	4419.42617630	Eh
Virial Ratio	2.00195246
Dispersion correction	-0.017062427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.41992	83.19908	-1.22083
y	-14.38728	13.52069	-0.86659
z	-4.81885	5.09463	0.27578
μ [Debye]			3.86944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05491922	Eh
Final Single Point Energy	-4428.07198165
CPCM Dielectric	-0.02367136	Eh
Nuclear Repulsion	2233.36980663	Eh
Dispersion correction	-0.017062427	Eh

Report data

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