Transfluthrin_CONF50_octanol

Title:	Transfluthrin_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464871
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_CONF50_octanol
Cl	-1.400398	0.227731	1.736519
Cl	-4.066815	-0.328416	2.701773
F	3.385845	1.817087	-1.661924
F	1.376122	-1.872533	0.463726
F	2.279840	-1.001249	2.822342
F	4.324966	2.651653	0.687171
O	0.360323	-0.666511	-1.896254
O	0.128362	1.551340	-1.889854
C	-2.682868	-0.770795	-2.322756
C	-1.798464	0.217784	-1.576806
C	-2.307540	-1.041383	-0.906311
C	-2.126668	-1.659618	-3.408429
C	-4.075573	-0.269536	-2.621219
C	-3.272756	-0.932717	0.209989
C	-0.361103	0.450198	-1.811245
C	-2.957510	-0.417542	1.389853
C	1.777504	-0.539021	-1.971867
C	2.341905	-0.049472	-0.668076
C	3.102504	1.104211	-0.572187
C	2.087589	-0.745655	0.504903
C	2.562716	-0.302264	1.723082
C	3.592214	1.538206	0.646574
C	3.324860	0.844858	1.807012
H	-2.302404	1.136625	-1.298553
H	-1.561912	-1.819012	-0.764112
H	-2.839708	-2.457613	-3.624419
H	-1.972753	-1.099226	-4.332452
H	-1.185744	-2.133084	-3.139189
H	-4.453534	0.406060	-1.852960
H	-4.093166	0.270022	-3.569783
H	-4.774260	-1.104570	-2.704062
H	-4.275168	-1.324512	0.076330
H	2.069705	0.102823	-2.801901
H	2.140617	-1.541933	-2.191683
H	3.704329	1.191112	2.759870

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	1.720800
Cl2	C16	1.720359
F3	C19	1.332667
F4	C20	1.333317
F5	C21	1.333031
F6	C22	1.333543
O7	C17	1.424912
O7	C15	1.332187
O8	C15	1.207588
C9	C13	1.509956
C9	C10	1.521808
C9	C11	1.490102
C9	C12	1.509321
C10	H24	1.084274
C10	C11	1.514669
C10	C15	1.474783
C11	C14	1.479722
C11	H25	1.086687
C12	H28	1.087197
C12	H27	1.091580
C12	H26	1.091730
C13	H29	1.090645
C13	H30	1.091424
C13	H31	1.091929
C14	H32	1.084527
C14	C16	1.325468
C17	H33	1.089175
C17	H34	1.089037
C17	C18	1.502690
C18	C20	1.387526
C18	C19	1.385168
C19	C22	1.383310
C20	C21	1.380689
C21	C23	1.379781
C22	C23	1.377979
C23	H35	1.082510

Solvation input


CPCM Dielectric	-0.02186068Eh
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	-2049.16398792	Eh
Nuclear Repulsion	2362.59714351	Eh
Electronic Energy	-4411.76113144	Eh
One Electron Energy	-7522.13367513	Eh
Two Electron Energy	3110.37254369	Eh
Potential Energy	-4092.70931938	Eh
Kinetic Energy	2043.54533146	Eh
Virial Ratio	2.00274947
Dispersion correction	-0.019772943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.53140	20.99686	-0.53454
y	-9.20560	7.68403	-1.52157
z	-30.17488	29.27859	-0.89628
μ [Debye]			4.68975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16398792	Eh
Final Single Point Energy	-2049.18376087
CPCM Dielectric	-0.02186068	Eh
Nuclear Repulsion	2362.59714351	Eh
Dispersion correction	-0.019772943	Eh

Report data

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