Profenofos_CONF256_water

Title:	Profenofos_CONF256_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395308
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_CONF256_water
Br	4.951374	0.568570	-0.320031
Cl	0.217761	2.741421	1.457514
S	-2.146747	-2.321815	0.554172
P	-2.119870	-0.463685	-0.331634
O	-0.993196	0.295410	0.563609
O	-3.440892	0.241592	0.186254
O	-1.871433	-0.428037	-1.790797
C	-3.026995	-3.288233	-0.735484
C	-4.498705	-2.954389	-0.889337
C	-5.310630	-3.131116	0.381492
C	0.346385	0.307709	0.306248
C	-4.005305	1.403849	-0.476842
C	1.053583	1.437081	0.707640
C	1.028012	-0.738639	-0.295827
C	-3.180152	2.648514	-0.272968
C	2.424128	1.520839	0.528172
C	2.398537	-0.665191	-0.487041
C	3.087384	0.462264	-0.071476
H	-2.894998	-4.320849	-0.408407
H	-2.483745	-3.173332	-1.672079
H	-4.617977	-1.941117	-1.279750
H	-4.882542	-3.620185	-1.666852
H	-5.198885	-4.139623	0.783738
H	-5.006357	-2.427899	1.157385
H	-6.370638	-2.967264	0.188256
H	-4.139949	1.181827	-1.535942
H	-4.990786	1.513179	-0.029592
H	0.512013	-1.637762	-0.604263
H	-2.221340	2.601310	-0.789087
H	-3.730059	3.496872	-0.681269
H	-3.002149	2.843143	0.783957
H	2.950233	2.407532	0.854764
H	2.905890	-1.497212	-0.955152

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	1.883491
Cl2	C13	1.721108
S3	P4	2.058646
S3	C8	1.836304
P4	O5	1.626985
P4	O7	1.480591
P4	O6	1.584526
O5	C11	1.364135
O6	C12	1.452274
C8	H20	1.088822
C8	H19	1.091191
C8	C9	1.516922
C9	H21	1.092414
C9	H22	1.093227
C9	C10	1.518374
C10	H25	1.089864
C10	H23	1.091501
C10	H24	1.090461
C11	C13	1.391663
C11	C14	1.386345
C12	C15	1.507194
C12	H26	1.090466
C12	H27	1.087731
C13	C16	1.384781
C14	C17	1.385748
C14	H28	1.081578
C15	H31	1.089337
C15	H30	1.090330
C15	H29	1.089921
C16	H32	1.081514
C16	C18	1.385665
C17	H33	1.081108
C17	C18	1.385048

Solvation input


CPCM Dielectric	-0.02424078Eh
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	-4428.05399464	Eh
Nuclear Repulsion	2217.06907953	Eh
Electronic Energy	-6645.12307417	Eh
One Electron Energy	-10546.64976534	Eh
Two Electron Energy	3901.52669116	Eh
Potential Energy	-8847.48219778	Eh
Kinetic Energy	4419.42820313	Eh
Virial Ratio	2.00195179
Dispersion correction	-0.017337200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.96104	83.54641	-1.41462
y	-19.48832	18.75459	-0.73372
z	-4.18041	4.16128	-0.01914
μ [Debye]			4.05086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05399464	Eh
Final Single Point Energy	-4428.07133184
CPCM Dielectric	-0.02424078	Eh
Nuclear Repulsion	2217.06907953	Eh
Dispersion correction	-0.017337200	Eh

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