Profenofos_CONF794_octanol

Title:	Profenofos_CONF794_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395417
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_CONF794_octanol
Br	4.200879	1.951665	0.908776
Cl	0.158472	-1.726278	1.561873
S	-3.300269	-1.805869	-1.699382
P	-2.018684	-0.256165	-1.286129
O	-0.582744	-1.024409	-1.198959
O	-2.223703	0.225281	0.214442
O	-2.111200	0.799897	-2.317118
C	-2.907813	-3.087382	-0.440720
C	-3.500451	-2.852290	0.935538
C	-5.014598	-2.739547	0.947099
C	0.506319	-0.342387	-0.728189
C	-2.521541	1.593876	0.577099
C	0.960912	-0.577186	0.564090
C	1.168306	0.568864	-1.534201
C	-1.259466	2.358538	0.885102
C	2.065351	0.100841	1.055673
C	2.274221	1.253146	-1.057524
C	2.706957	1.019052	0.239090
H	-1.827569	-3.216492	-0.404224
H	-3.319295	-3.995848	-0.884953
H	-3.192134	-3.705669	1.546956
H	-3.051105	-1.972998	1.397716
H	-5.482305	-3.613404	0.488875
H	-5.388130	-2.663521	1.968792
H	-5.359689	-1.856791	0.407240
H	-3.094403	2.078004	-0.215153
H	-3.162354	1.522364	1.454763
H	0.826795	0.737339	-2.547139
H	-0.692881	1.890097	1.690575
H	-0.615937	2.449987	0.009063
H	-1.525066	3.366441	1.207537
H	2.402971	-0.090616	2.065307
H	2.777145	1.960491	-1.702903

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	1.884157
Cl2	C13	1.720434
S3	P4	2.053003
S3	C8	1.838621
P4	O7	1.478771
P4	O6	1.589194
P4	O5	1.630865
O5	C11	1.368516
O6	C12	1.446817
C8	H19	1.088544
C8	H20	1.091774
C8	C9	1.516764
C9	C10	1.518383
C9	H21	1.094142
C9	H22	1.090264
C10	H25	1.090777
C10	H24	1.090487
C10	H23	1.091946
C11	C13	1.389881
C11	C14	1.385013
C12	H26	1.090969
C12	H27	1.089059
C12	C15	1.507451
C13	C16	1.386059
C14	H28	1.082154
C14	C17	1.385103
C15	H29	1.090524
C15	H31	1.091044
C15	H30	1.090842
C16	C18	1.386210
C16	H32	1.081667
C17	C18	1.386819
C17	H33	1.081565

Solvation input


CPCM Dielectric	-0.02035350Eh
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	-4428.06549737	Eh
Nuclear Repulsion	2289.06058248	Eh
Electronic Energy	-6717.12607985	Eh
One Electron Energy	-10689.86164865	Eh
Two Electron Energy	3972.73556880	Eh
Potential Energy	-8847.47863487	Eh
Kinetic Energy	4419.41313750	Eh
Virial Ratio	2.00195781
Dispersion correction	-0.019922511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.17640	66.09945	-0.07695
y	-22.12029	21.67761	-0.44268
z	-3.33551	4.89088	1.55537
μ [Debye]			4.11509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06549737	Eh
Final Single Point Energy	-4428.08541988
CPCM Dielectric	-0.0203535	Eh
Nuclear Repulsion	2289.06058248	Eh
Dispersion correction	-0.019922511	Eh

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