Profenofos_CONF169_octanol

Title:	Profenofos_CONF169_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395525
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_CONF169_octanol
Br	4.838048	-0.065949	0.274279
Cl	0.144504	2.526257	1.532774
S	-2.094107	-1.649252	0.749154
P	-2.248517	-0.260491	-0.781216
O	-1.070145	0.798995	-0.412464
O	-3.510671	0.659858	-0.543324
O	-2.209724	-0.816636	-2.148052
C	-2.464746	-3.225610	-0.119575
C	-3.919421	-3.648806	-0.053271
C	-4.887977	-2.723665	-0.768085
C	0.255375	0.531138	-0.276364
C	-3.780762	1.370164	0.686988
C	0.969035	1.319320	0.621888
C	0.923437	-0.442888	-1.002658
C	-3.704014	2.856031	0.451262
C	2.333286	1.151166	0.789128
C	2.286419	-0.628652	-0.836224
C	2.982766	0.171713	0.054531
H	-1.830449	-3.952886	0.387872
H	-2.106853	-3.146494	-1.144951
H	-3.966275	-4.644745	-0.503903
H	-4.218000	-3.772401	0.990212
H	-4.958911	-1.751482	-0.278714
H	-4.597164	-2.558684	-1.806610
H	-5.891124	-3.151135	-0.771405
H	-4.781111	1.069680	0.996199
H	-3.089893	1.066549	1.476669
H	0.398150	-1.056365	-1.722260
H	-2.699791	3.171286	0.169782
H	-4.400574	3.173868	-0.324753
H	-3.972367	3.375603	1.371890
H	2.865428	1.781955	1.488291
H	2.784955	-1.393880	-1.415155

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	1.883307
Cl2	C13	1.722284
S3	P4	2.072325
S3	C8	1.837653
P4	O7	1.476158
P4	O5	1.626975
P4	O6	1.580085
O5	C11	1.359145
O6	C12	1.446081
C8	C9	1.516433
C8	H19	1.090305
C8	H20	1.088918
C9	H22	1.092374
C9	H21	1.094148
C9	C10	1.518205
C10	H23	1.090713
C10	H24	1.091020
C10	H25	1.090434
C11	C13	1.391904
C11	C14	1.386556
C12	H27	1.092281
C12	H26	1.089312
C12	C15	1.506406
C13	C16	1.384711
C14	C17	1.385615
C14	H28	1.081715
C15	H29	1.089532
C15	H30	1.090145
C15	H31	1.090653
C16	H32	1.081619
C16	C18	1.385924
C17	H33	1.081329
C17	C18	1.385254

Solvation input


CPCM Dielectric	-0.02001233Eh
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	-4428.06635024	Eh
Nuclear Repulsion	2234.45717530	Eh
Electronic Energy	-6662.52352555	Eh
One Electron Energy	-10580.80283111	Eh
Two Electron Energy	3918.27930556	Eh
Potential Energy	-8847.47507210	Eh
Kinetic Energy	4419.40872185	Eh
Virial Ratio	2.00195900
Dispersion correction	-0.017765659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-81.08976	80.45008	-0.63968
y	-13.42822	12.75108	-0.67714
z	-5.12987	6.48963	1.35975
μ [Debye]			4.18946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06635024	Eh
Final Single Point Energy	-4428.0841159
CPCM Dielectric	-0.02001233	Eh
Nuclear Repulsion	2234.4571753	Eh
Dispersion correction	-0.017765659	Eh

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