Transfluthrin_CONF9_octanol

Title:	Transfluthrin_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464899
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_CONF9_octanol
Cl	-2.116215	1.356756	2.151987
Cl	-4.241137	2.696742	0.733706
F	0.979517	1.554518	-1.009644
F	4.119393	-1.946031	-0.787941
F	5.084439	-0.931261	1.486527
F	1.910334	2.520851	1.297507
O	0.525326	-0.819258	-2.261351
O	0.405943	-2.085314	-0.427475
C	-2.681688	-2.056299	-0.880357
C	-1.586399	-1.159337	-1.401634
C	-2.345110	-0.808860	-0.121052
C	-2.377952	-3.378952	-0.220011
C	-3.929631	-2.101744	-1.730691
C	-3.205188	0.379217	-0.116225
C	-0.142514	-1.437109	-1.283871
C	-3.183647	1.338032	0.801933
C	1.946819	-0.844616	-2.218707
C	2.505400	-0.242241	-0.956869
C	1.982768	0.916851	-0.403710
C	3.563629	-0.839701	-0.291606
C	4.067507	-0.314807	0.883087
C	2.470839	1.426339	0.784456
C	3.521534	0.820843	1.439795
H	-1.851638	-0.569922	-2.271932
H	-1.774774	-0.976899	0.785557
H	-1.565513	-3.326724	0.499660
H	-3.265364	-3.724656	0.312444
H	-2.125119	-4.138143	-0.962165
H	-3.852410	-2.906993	-2.463086
H	-4.810048	-2.295871	-1.115629
H	-4.104648	-1.180828	-2.285965
H	-3.913809	0.499305	-0.926921
H	2.262579	-0.265642	-3.086018
H	2.309845	-1.863108	-2.354963
H	3.908741	1.228695	2.364636

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	1.721165
Cl2	C16	1.723088
F3	C19	1.334274
F4	C20	1.333862
F5	C21	1.333531
F6	C22	1.332420
O7	C17	1.422359
O7	C15	1.335372
O8	C15	1.205980
C9	C10	1.508618
C9	C12	1.509213
C9	C13	1.510793
C9	C11	1.498644
C10	C11	1.529172
C10	H24	1.084057
C10	C15	1.475069
C11	C14	1.466726
C11	H25	1.084186
C12	H26	1.086605
C12	H28	1.091370
C12	H27	1.091109
C13	H29	1.091234
C13	H31	1.089517
C13	H30	1.091385
C14	H32	1.083417
C14	C16	1.327706
C17	H34	1.089807
C17	H33	1.089561
C17	C18	1.505690
C18	C19	1.386587
C18	C20	1.385418
C19	C22	1.381857
C20	C21	1.381778
C21	C23	1.377574
C22	C23	1.378425
C23	H35	1.082406

Solvation input


CPCM Dielectric	-0.02093207Eh
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	-2049.16548366	Eh
Nuclear Repulsion	2313.68977485	Eh
Electronic Energy	-4362.85525851	Eh
One Electron Energy	-7424.40785993	Eh
Two Electron Energy	3061.55260142	Eh
Potential Energy	-4092.71806218	Eh
Kinetic Energy	2043.55257853	Eh
Virial Ratio	2.00274664
Dispersion correction	-0.017845985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.38005	19.94088	-0.43917
y	-24.91554	24.55185	-0.36369
z	-15.59084	14.22715	-1.36369
μ [Debye]			3.75703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16548366	Eh
Final Single Point Energy	-2049.18332964
CPCM Dielectric	-0.02093207	Eh
Nuclear Repulsion	2313.68977485	Eh
Dispersion correction	-0.017845985	Eh

Report data

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