Profenofos_CONF186_octanol

Title:	Profenofos_CONF186_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395520
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_CONF186_octanol
Br	4.306761	-1.085715	0.226709
Cl	-0.003737	1.770701	2.117040
S	-2.618956	-0.344690	0.771737
P	-2.305986	0.767864	-0.952025
O	-0.968901	1.662493	-0.651373
O	-3.394120	1.911015	-0.979379
O	-2.249425	-0.020052	-2.198929
C	-2.401505	-2.059819	0.161090
C	-0.950193	-2.492884	0.091433
C	-0.832436	-3.953902	-0.316604
C	0.233854	1.041884	-0.468555
C	-3.710757	2.763225	0.147135
C	0.799321	1.007908	0.801071
C	0.908626	0.466857	-1.533541
C	-5.141434	2.545867	0.564480
C	2.016740	0.380872	1.015571
C	2.126648	-0.161206	-1.335256
C	2.664254	-0.209209	-0.058480
H	-2.912690	-2.164866	-0.794661
H	-2.952072	-2.658267	0.889971
H	-0.411672	-1.868785	-0.624396
H	-0.476803	-2.338234	1.063445
H	-1.262661	-4.130372	-1.303800
H	0.213566	-4.259560	-0.354566
H	-1.341752	-4.611062	0.390681
H	-3.028361	2.582777	0.981428
H	-3.545710	3.786614	-0.188110
H	0.486323	0.515841	-2.527972
H	-5.307525	1.530664	0.924587
H	-5.383522	3.232999	1.375840
H	-5.831168	2.743058	-0.256326
H	2.437237	0.360092	2.011987
H	2.634769	-0.607961	-2.178511

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	1.883461
Cl2	C13	1.720038
S3	C8	1.833533
S3	P4	2.075351
P4	O5	1.636627
P4	O7	1.476069
P4	O6	1.578473
O5	C11	1.365722
O6	C12	1.447603
C8	H20	1.092031
C8	H19	1.088947
C8	C9	1.516148
C9	H22	1.092164
C9	H21	1.091749
C9	C10	1.521491
C10	H24	1.090407
C10	H23	1.091234
C10	H25	1.091565
C11	C13	1.390272
C11	C14	1.385701
C12	C15	1.506074
C12	H26	1.092827
C12	H27	1.089475
C13	C16	1.386107
C14	C17	1.384687
C14	H28	1.081495
C15	H29	1.089908
C15	H30	1.090441
C15	H31	1.090110
C16	H32	1.081709
C16	C18	1.386021
C17	C18	1.386175
C17	H33	1.081136

Solvation input


CPCM Dielectric	-0.02026269Eh
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	-4428.06597585	Eh
Nuclear Repulsion	2291.81704127	Eh
Electronic Energy	-6719.88301713	Eh
One Electron Energy	-10695.53620421	Eh
Two Electron Energy	3975.65318709	Eh
Potential Energy	-8847.48443325	Eh
Kinetic Energy	4419.41845740	Eh
Virial Ratio	2.00195671
Dispersion correction	-0.018758292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.00764	62.75550	-0.25214
y	-0.52225	0.47893	-0.04332
z	-4.83435	6.05270	1.21835
μ [Debye]			3.16433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06597585	Eh
Final Single Point Energy	-4428.08473414
CPCM Dielectric	-0.02026269	Eh
Nuclear Repulsion	2291.81704127	Eh
Dispersion correction	-0.018758292	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License