Transfluthrin_CONF79_octanol

Title:	Transfluthrin_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464891
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF79_octanol
Cl	-4.471606	-0.582805	1.968716
Cl	-5.109406	2.207993	1.603095
F	2.695932	2.018584	-1.442906
F	3.128122	-2.436188	0.006996
F	4.544027	-1.608481	2.116428
F	4.089878	2.842601	0.693919
O	0.807469	-0.090056	-2.039946
O	0.095475	-1.520341	-0.476131
C	-2.617681	-0.596975	-1.948839
C	-1.399520	0.115546	-1.397054
C	-2.568799	-0.194960	-0.497581
C	-2.558063	-2.070739	-2.265005
C	-3.465535	0.187375	-2.918916
C	-3.375778	0.919794	0.018664
C	-0.117667	-0.599258	-1.223786
C	-4.199658	0.851023	1.056314
C	2.114099	-0.660614	-2.004556
C	2.875375	-0.230336	-0.782782
C	3.137127	1.114975	-0.566868
C	3.352722	-1.131356	0.154912
C	4.084816	-0.705065	1.249408
C	3.857420	1.540027	0.531699
C	4.341126	0.633452	1.451899
H	-1.292868	1.145376	-1.721815
H	-2.415453	-1.020175	0.188986
H	-3.570428	-2.474485	-2.324816
H	-2.079083	-2.242501	-3.231232
H	-2.022118	-2.650063	-1.515256
H	-3.107951	0.034616	-3.938983
H	-4.504133	-0.146696	-2.879334
H	-3.452303	1.259746	-2.727030
H	-3.297801	1.878151	-0.481431
H	2.608035	-0.290210	-2.901888
H	2.067754	-1.745709	-2.084526
H	4.911984	0.965941	2.309661

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.721132
Cl2	C16	1.722782
F3	C19	1.333643
F4	C20	1.332258
F5	C21	1.333701
F6	C22	1.333061
O7	C15	1.334646
O7	C17	1.426209
O8	C15	1.205326
C9	C12	1.508475
C9	C11	1.506703
C9	C10	1.515279
C9	C13	1.508347
C10	H24	1.085078
C10	C11	1.507541
C10	C15	1.477875
C11	H25	1.084375
C11	C14	1.469830
C12	H28	1.088566
C12	H27	1.092025
C12	H26	1.091545
C13	H30	1.091722
C13	H29	1.091668
C13	H31	1.089484
C14	H32	1.083801
C14	C16	1.326735
C17	H33	1.089209
C17	H34	1.089024
C17	C18	1.502469
C18	C19	1.387442
C18	C20	1.385268
C19	C22	1.380703
C20	C21	1.384055
C21	C23	1.377797
C22	C23	1.379354
C23	H35	1.082674

Solvation input


CPCM Dielectric	-0.02190639Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2049.16885174	Eh
Nuclear Repulsion	2216.94020334	Eh
Electronic Energy	-4266.10905508	Eh
One Electron Energy	-7230.50200556	Eh
Two Electron Energy	2964.39295049	Eh
Potential Energy	-4092.70378537	Eh
Kinetic Energy	2043.53493363	Eh
Virial Ratio	2.00275695
Dispersion correction	-0.016805449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.34478	15.80521	0.46042
y	-8.34446	8.83963	0.49517
z	-25.84707	24.17093	-1.67614
μ [Debye]			4.59400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16885174	Eh
Final Single Point Energy	-2049.18565719
CPCM Dielectric	-0.02190639	Eh
Nuclear Repulsion	2216.94020334	Eh
Dispersion correction	-0.016805449	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License