Profenofos_CONF228_water

Title:	Profenofos_CONF228_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395318
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_CONF228_water
Br	4.405923	0.400825	1.380187
Cl	0.369210	2.158996	-1.926219
S	-2.786431	-1.489167	0.785068
P	-2.357772	-0.075445	-0.656584
O	-0.908679	-0.401976	-1.311651
O	-2.009331	1.206509	0.205019
O	-3.361054	0.028038	-1.738689
C	-3.551225	-2.809997	-0.228040
C	-2.576394	-3.541749	-1.131410
C	-3.249433	-4.723207	-1.812724
C	0.284000	-0.220490	-0.665595
C	-3.024615	1.957934	0.916889
C	1.002489	0.950180	-0.880090
C	0.808494	-1.210013	0.146775
C	-2.579896	3.393652	0.992252
C	2.236083	1.140444	-0.279643
C	2.040115	-1.032771	0.756623
C	2.739323	0.144554	0.543442
H	-4.383691	-2.382437	-0.785565
H	-3.972985	-3.487932	0.516105
H	-2.184899	-2.860761	-1.889720
H	-1.722173	-3.885288	-0.544716
H	-4.103346	-4.405466	-2.412748
H	-2.552619	-5.234568	-2.476855
H	-3.607660	-5.451488	-1.083754
H	-3.981587	1.874987	0.399221
H	-3.133587	1.523750	1.910789
H	0.261462	-2.131388	0.295871
H	-2.489576	3.836147	0.000669
H	-3.323321	3.963797	1.548851
H	-1.626264	3.492259	1.510514
H	2.780641	2.057604	-0.459036
H	2.435104	-1.816898	1.387096

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	1.882385
Cl2	C13	1.719495
S3	P4	2.064151
S3	C8	1.831909
P4	O5	1.623455
P4	O6	1.583407
P4	O7	1.479268
O5	C11	1.368506
O6	C12	1.449897
C8	H20	1.091434
C8	H19	1.089331
C8	C9	1.517180
C9	C10	1.520859
C9	H21	1.091809
C9	H22	1.091752
C10	H25	1.090925
C10	H23	1.090943
C10	H24	1.090004
C11	C14	1.383544
C11	C13	1.390217
C12	H27	1.090059
C12	C15	1.504906
C12	H26	1.091172
C13	C16	1.385096
C14	C17	1.385720
C14	H28	1.081853
C15	H30	1.089747
C15	H29	1.089585
C15	H31	1.089832
C16	C18	1.386548
C16	H32	1.081623
C17	C18	1.385797
C17	H33	1.080911

Solvation input


CPCM Dielectric	-0.02805419Eh
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	-4428.05621982	Eh
Nuclear Repulsion	2241.61883424	Eh
Electronic Energy	-6669.67505406	Eh
One Electron Energy	-10595.50128360	Eh
Two Electron Energy	3925.82622954	Eh
Potential Energy	-8847.48301103	Eh
Kinetic Energy	4419.42679121	Eh
Virial Ratio	2.00195261
Dispersion correction	-0.016976248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.96021	68.81202	-0.14819
y	-20.38167	19.40034	-0.98133
z	-11.52129	13.35162	1.83033
μ [Debye]			5.29223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05621982	Eh
Final Single Point Energy	-4428.07319607
CPCM Dielectric	-0.02805419	Eh
Nuclear Repulsion	2241.61883424	Eh
Dispersion correction	-0.016976248	Eh

Report data

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