Profenofos_CONF509_octanol

Title:	Profenofos_CONF509_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395483
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_CONF509_octanol
Br	4.638340	1.674178	0.435035
Cl	0.764559	-1.403234	-1.976228
S	-3.616083	-1.438525	0.666477
P	-2.126810	-0.134257	0.083562
O	-0.779613	-0.949951	0.500546
O	-2.125218	0.999839	1.200444
O	-2.175868	0.333449	-1.317234
C	-4.319845	-2.009375	-0.932098
C	-3.842307	-3.385371	-1.353652
C	-2.363285	-3.459026	-1.683981
C	0.442109	-0.328242	0.478186
C	-2.711289	2.300448	0.969732
C	1.272779	-0.464185	-0.627966
C	0.879360	0.396321	1.575184
C	-4.219123	2.268543	0.970326
C	2.528561	0.124152	-0.645059
C	2.128417	0.993503	1.571053
C	2.940254	0.857598	0.455797
H	-4.113909	-1.256654	-1.691619
H	-5.396347	-2.010063	-0.761221
H	-4.096432	-4.116365	-0.582627
H	-4.429362	-3.657444	-2.236160
H	-2.105867	-4.442415	-2.079003
H	-2.088011	-2.718484	-2.435991
H	-1.742762	-3.292512	-0.803390
H	-2.336134	2.916714	1.784662
H	-2.325504	2.711876	0.036649
H	0.247278	0.484189	2.447983
H	-4.613024	1.838015	1.890196
H	-4.589411	3.291549	0.894845
H	-4.621233	1.712833	0.123421
H	3.161287	0.003819	-1.513933
H	2.449291	1.554801	2.437623

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	1.884338
Cl2	C13	1.719858
S3	P4	2.063695
S3	C8	1.837551
P4	O5	1.629163
P4	O6	1.591729
P4	O7	1.477628
O5	C11	1.370995
O6	C12	1.445092
C8	H20	1.089980
C8	C9	1.516283
C8	H19	1.088977
C9	C10	1.517250
C9	H22	1.094293
C9	H21	1.092434
C10	H25	1.090053
C10	H24	1.090732
C10	H23	1.090578
C11	C13	1.389988
C11	C14	1.385491
C12	C15	1.508172
C12	H26	1.088410
C12	H27	1.090297
C13	C16	1.386875
C14	C17	1.384481
C14	H28	1.081215
C15	H29	1.089345
C15	H30	1.090574
C15	H31	1.089841
C16	C18	1.385395
C16	H32	1.081556
C17	H33	1.081184
C17	C18	1.386126

Solvation input


CPCM Dielectric	-0.01993248Eh
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	-4428.06447349	Eh
Nuclear Repulsion	2242.61994286	Eh
Electronic Energy	-6670.68441635	Eh
One Electron Energy	-10598.04632868	Eh
Two Electron Energy	3927.36191233	Eh
Potential Energy	-8847.49147490	Eh
Kinetic Energy	4419.42700141	Eh
Virial Ratio	2.00195443
Dispersion correction	-0.017747212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-76.57270	75.39314	-1.17956
y	-20.04499	20.41943	0.37444
z	-3.82093	4.81642	0.99548
μ [Debye]			4.03703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06447349	Eh
Final Single Point Energy	-4428.0822207
CPCM Dielectric	-0.01993248	Eh
Nuclear Repulsion	2242.61994286	Eh
Dispersion correction	-0.017747212	Eh

Report data

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