Profenofos_CONF732_octanol

Title:	Profenofos_CONF732_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395454
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_octanol
Br	4.339028	1.582894	0.755923
Cl	-0.272010	-1.209708	1.876027
S	-3.652155	-1.359322	-1.508728
P	-2.143973	0.017939	-1.304190
O	-0.843913	-0.918041	-0.994060
O	-2.334402	0.767888	0.081855
O	-2.030072	0.869845	-2.506788
C	-3.645732	-2.282729	0.079498
C	-2.791580	-3.536529	0.040601
C	-2.893388	-4.304622	1.349837
C	0.328771	-0.331689	-0.603610
C	-2.451563	2.202190	0.218903
C	0.722183	-0.400555	0.727514
C	1.143435	0.302168	-1.527482
C	-1.115611	2.819772	0.543431
C	1.918665	0.165129	1.139313
C	2.342660	0.870712	-1.131531
C	2.715116	0.804520	0.202243
H	-4.695547	-2.534251	0.239743
H	-3.358114	-1.610346	0.887557
H	-3.117217	-4.171070	-0.786387
H	-1.751585	-3.274768	-0.154774
H	-2.290198	-5.212355	1.314021
H	-2.540736	-3.708403	2.193159
H	-3.922079	-4.601743	1.561504
H	-2.878995	2.635313	-0.686123
H	-3.162199	2.355980	1.029683
H	0.849218	0.338824	-2.567966
H	-1.250623	3.888809	0.715007
H	-0.684715	2.391062	1.448570
H	-0.403801	2.702299	-0.274671
H	2.208235	0.103139	2.179553
H	2.966541	1.357852	-1.868227

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	1.884016
Cl2	C13	1.721113
S3	P4	2.052632
S3	C8	1.837167
P4	O7	1.478161
P4	O6	1.587390
P4	O5	1.631685
O5	C11	1.368009
O6	C12	1.445590
C8	H20	1.089854
C8	H19	1.091354
C8	C9	1.517598
C9	H22	1.090082
C9	H21	1.092058
C9	C10	1.521325
C10	H23	1.090459
C10	H24	1.091344
C10	H25	1.091462
C11	C13	1.389751
C11	C14	1.385277
C12	H26	1.090580
C12	H27	1.089045
C12	C15	1.507148
C13	C16	1.386054
C14	H28	1.081903
C14	C17	1.384977
C15	H30	1.090294
C15	H29	1.091103
C15	H31	1.090763
C16	C18	1.386094
C16	H32	1.081570
C17	C18	1.386383
C17	H33	1.081320

Solvation input


CPCM Dielectric	-0.02053719Eh
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	-4428.06672792	Eh
Nuclear Repulsion	2282.69552815	Eh
Electronic Energy	-6710.76225607	Eh
One Electron Energy	-10677.11352199	Eh
Two Electron Energy	3966.35126592	Eh
Potential Energy	-8847.47715480	Eh
Kinetic Energy	4419.41042688	Eh
Virial Ratio	2.00195870
Dispersion correction	-0.019611027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.53302	60.30770	-0.22531
y	-21.79024	21.65029	-0.13995
z	-3.47928	5.06314	1.58387
μ [Debye]			4.08193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06672792	Eh
Final Single Point Energy	-4428.08633895
CPCM Dielectric	-0.02053719	Eh
Nuclear Repulsion	2282.69552815	Eh
Dispersion correction	-0.019611027	Eh

Report data

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