Profenofos_CONF530_octanol

Title:	Profenofos_CONF530_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395471
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_CONF530_octanol
Br	4.869238	0.207017	-0.324372
Cl	0.336905	3.084753	0.914732
S	-2.497947	-1.836737	1.208965
P	-2.243393	-0.214647	-0.036683
O	-1.040171	0.558082	0.741559
O	-3.487521	0.711388	0.293007
O	-1.977300	-0.471365	-1.467923
C	-3.805262	-2.747197	0.294597
C	-3.271440	-3.641815	-0.808061
C	-4.403706	-4.401080	-1.483888
C	0.283893	0.430750	0.444877
C	-3.998742	1.667558	-0.670139
C	1.068717	1.577195	0.519028
C	0.879737	-0.777812	0.119354
C	-3.092115	2.859603	-0.844331
C	2.434464	1.520724	0.292432
C	2.242774	-0.847245	-0.117107
C	3.011302	0.301680	-0.026106
H	-4.538293	-2.029837	-0.077810
H	-4.305009	-3.334326	1.066950
H	-2.735683	-3.043162	-1.545584
H	-2.550135	-4.345467	-0.386973
H	-4.019634	-5.047635	-2.273576
H	-4.942742	-5.032209	-0.775026
H	-5.125712	-3.720494	-1.938732
H	-4.178901	1.162699	-1.620288
H	-4.963200	1.967745	-0.264668
H	0.297163	-1.688473	0.069361
H	-2.893599	3.355879	0.105014
H	-2.142374	2.593544	-1.308706
H	-3.585084	3.577888	-1.500877
H	3.022804	2.425700	0.362965
H	2.684176	-1.802839	-0.364395

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	1.884105
Cl2	C13	1.721877
S3	P4	2.060974
S3	C8	1.836867
P4	O7	1.478228
P4	O5	1.628040
P4	O6	1.585588
O5	C11	1.362857
O6	C12	1.450261
C8	H19	1.091158
C8	C9	1.516958
C8	H20	1.091328
C9	H22	1.092118
C9	H21	1.090578
C9	C10	1.521595
C10	H23	1.090482
C10	H25	1.091500
C10	H24	1.091498
C11	C13	1.391324
C11	C14	1.386224
C12	H27	1.088438
C12	H26	1.090928
C12	C15	1.507742
C13	C16	1.385568
C14	H28	1.082218
C14	C17	1.385137
C15	H31	1.090873
C15	H29	1.089474
C15	H30	1.090156
C16	C18	1.385741
C16	H32	1.081712
C17	C18	1.385260
C17	H33	1.081271

Solvation input


CPCM Dielectric	-0.02031142Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.06607677	Eh
Nuclear Repulsion	2203.44191320	Eh
Electronic Energy	-6631.50798996	Eh
One Electron Energy	-10519.27760660	Eh
Two Electron Energy	3887.76961664	Eh
Potential Energy	-8847.47816234	Eh
Kinetic Energy	4419.41208557	Eh
Virial Ratio	2.00195818
Dispersion correction	-0.016612559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-81.20896	79.68123	-1.52774
y	-19.90588	19.32571	-0.58017
z	-8.02585	8.09847	0.07262
μ [Debye]			4.15788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06607677	Eh
Final Single Point Energy	-4428.08268932
CPCM Dielectric	-0.02031142	Eh
Nuclear Repulsion	2203.4419132	Eh
Dispersion correction	-0.016612559	Eh

Report data

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