Transfluthrin_CONF61_octanol

Title:	Transfluthrin_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464879
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_CONF61_octanol
Cl	-1.402851	1.771054	0.237517
Cl	-3.880792	2.907764	-0.712121
F	1.275441	0.433736	1.741860
F	3.760213	-1.761954	-1.599132
F	5.117973	0.482923	-2.057969
F	2.628104	2.685989	1.263185
O	0.357674	-1.787687	-0.132308
O	-0.572655	-2.065085	1.889904
C	-3.246861	-2.164673	0.257957
C	-1.921968	-1.460752	0.008738
C	-3.031459	-0.788796	0.788374
C	-3.340499	-3.316016	1.227706
C	-4.112253	-2.342871	-0.965899
C	-3.705283	0.394477	0.209485
C	-0.675667	-1.807939	0.716228
C	-3.081221	1.533400	-0.054442
C	1.684096	-1.979424	0.362401
C	2.478653	-0.734342	0.092933
C	2.220584	0.430559	0.801160
C	3.467031	-0.680477	-0.876197
C	4.172973	0.484799	-1.117877
C	2.919018	1.595199	0.554934
C	3.906713	1.634922	-0.407773
H	-1.776952	-1.114796	-1.008223
H	-2.856209	-0.725180	1.859754
H	-4.387412	-3.498471	1.477393
H	-2.945146	-4.231956	0.784407
H	-2.810300	-3.136462	2.159882
H	-3.847397	-3.262003	-1.491435
H	-5.164227	-2.417254	-0.682942
H	-4.015964	-1.519887	-1.675033
H	-4.770016	0.341044	0.011278
H	2.105230	-2.834784	-0.161602
H	1.684592	-2.215111	1.426084
H	4.458185	2.546354	-0.600514

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	1.720071
Cl2	C16	1.720678
F3	C19	1.333500
F4	C20	1.333485
F5	C21	1.332967
F6	C22	1.332694
O7	C17	1.428599
O7	C15	1.337242
O8	C15	1.205923
C9	C13	1.509464
C9	C12	1.508235
C9	C11	1.490227
C9	C10	1.520841
C10	H24	1.083940
C10	C11	1.513383
C10	C15	1.474567
C11	H25	1.087481
C11	C14	1.479624
C12	H27	1.091679
C12	H28	1.087337
C12	H26	1.091632
C13	H31	1.090617
C13	H29	1.091394
C13	H30	1.091901
C14	H32	1.084342
C14	C16	1.325238
C17	H34	1.089482
C17	C18	1.501387
C17	H33	1.087922
C18	C20	1.385282
C18	C19	1.387508
C19	C22	1.380153
C20	C21	1.383702
C21	C23	1.377652
C22	C23	1.379828
C23	H35	1.082580

Solvation input


CPCM Dielectric	-0.01982362Eh
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	-2049.16483041	Eh
Nuclear Repulsion	2311.69018976	Eh
Electronic Energy	-4360.85502017	Eh
One Electron Energy	-7420.23702374	Eh
Two Electron Energy	3059.38200357	Eh
Potential Energy	-4092.70941508	Eh
Kinetic Energy	2043.54458467	Eh
Virial Ratio	2.00275024
Dispersion correction	-0.018362213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.58018	27.14537	-0.43481
y	-28.83148	28.13709	-0.69439
z	2.96976	-3.68028	-0.71052
μ [Debye]			2.75651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16483041	Eh
Final Single Point Energy	-2049.18319263
CPCM Dielectric	-0.01982362	Eh
Nuclear Repulsion	2311.69018976	Eh
Dispersion correction	-0.018362213	Eh

Report data

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