Transfluthrin_CONF4_octanol

Title:	Transfluthrin_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464865
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_CONF4_octanol
Cl	-2.962766	0.730390	2.425853
Cl	-4.961690	1.642718	0.556246
F	4.071232	-1.406209	0.264554
F	1.325110	1.712627	-1.942159
F	2.083859	3.602397	-0.205132
F	4.863114	0.499380	1.958291
O	0.828056	-1.091814	-1.936579
O	0.799457	-1.857818	0.159425
C	-2.158920	-2.645426	-0.510033
C	-1.251386	-1.563555	-1.053065
C	-2.161711	-1.292190	0.137128
C	-1.603815	-3.800954	0.286069
C	-3.298467	-3.052939	-1.413770
C	-3.260285	-0.335910	-0.036816
C	0.209033	-1.542114	-0.844249
C	-3.663629	0.551503	0.863797
C	2.244646	-0.946222	-1.884185
C	2.678148	0.099782	-0.895568
C	3.574991	-0.176693	0.123467
C	2.190499	1.395162	-0.978886
C	2.583959	2.372199	-0.085203
C	3.982586	0.806724	1.005724
C	3.487953	2.089714	0.916407
H	-1.571622	-1.133597	-1.995272
H	-1.647264	-1.251533	1.090461
H	-0.879659	-3.498570	1.038321
H	-2.420792	-4.307555	0.803093
H	-1.126986	-4.532442	-0.369246
H	-4.156298	-3.384345	-0.825604
H	-3.632911	-2.253633	-2.073904
H	-2.991364	-3.886180	-2.048490
H	-3.785952	-0.335419	-0.984208
H	2.531599	-0.650221	-2.892245
H	2.720272	-1.904558	-1.679185
H	3.803087	2.855920	1.613078

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	1.721403
Cl2	C16	1.723456
F3	C19	1.333368
F4	C20	1.333258
F5	C21	1.333368
F6	C22	1.333107
O7	C15	1.333846
O7	C17	1.425016
O8	C15	1.206495
C9	C10	1.512926
C9	C12	1.509028
C9	C13	1.510422
C9	C11	1.500024
C10	C11	1.522790
C10	H24	1.084052
C10	C15	1.475428
C11	C14	1.466831
C11	H25	1.084045
C12	H26	1.087070
C12	H28	1.091732
C12	H27	1.091517
C13	H31	1.091546
C13	H30	1.089275
C13	H29	1.091624
C14	H32	1.083456
C14	C16	1.327137
C17	C18	1.503134
C17	H33	1.089102
C17	H34	1.089336
C18	C20	1.386634
C18	C19	1.385351
C19	C22	1.382614
C20	C21	1.381333
C21	C23	1.378487
C22	C23	1.377934
C23	H35	1.082465

Solvation input


CPCM Dielectric	-0.02127361Eh
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	-2049.16812506	Eh
Nuclear Repulsion	2264.68462591	Eh
Electronic Energy	-4313.85275097	Eh
One Electron Energy	-7326.21839500	Eh
Two Electron Energy	3012.36564404	Eh
Potential Energy	-4092.71497539	Eh
Kinetic Energy	2043.54685033	Eh
Virial Ratio	2.00275074
Dispersion correction	-0.016936881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.23947	13.15340	-0.08608
y	-30.08926	29.42934	-0.65992
z	-12.14315	10.67487	-1.46828
μ [Debye]			4.09755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16812506	Eh
Final Single Point Energy	-2049.18506194
CPCM Dielectric	-0.02127361	Eh
Nuclear Repulsion	2264.68462591	Eh
Dispersion correction	-0.016936881	Eh

Report data

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