Transfluthrin_CONF46_water

Title:	Transfluthrin_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464926
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_CONF46_water
Cl	-1.387227	0.215194	1.702665
Cl	-4.017575	-0.441092	2.697147
F	3.553869	1.721882	-1.661327
F	1.158240	-1.697801	0.509905
F	2.125696	-0.876291	2.861730
F	4.604258	2.459058	0.680251
O	0.352082	-0.604201	-1.923989
O	0.116658	1.612452	-1.852136
C	-2.696220	-0.699641	-2.353901
C	-1.806369	0.262769	-1.579087
C	-2.303314	-1.024218	-0.954689
C	-2.151588	-1.539640	-3.482827
C	-4.093517	-0.190139	-2.612237
C	-3.252597	-0.963550	0.178095
C	-0.371412	0.505438	-1.806838
C	-2.932777	-0.461861	1.362308
C	1.770542	-0.481086	-1.964174
C	2.323078	-0.011361	-0.647239
C	3.200006	1.056741	-0.561063
C	1.984431	-0.652721	0.535690
C	2.491693	-0.236277	1.751065
C	3.735111	1.449080	0.652543
C	3.380747	0.815047	1.822829
H	-2.313100	1.167241	-1.262331
H	-1.554976	-1.805316	-0.854288
H	-2.869832	-2.323975	-3.727533
H	-2.005491	-0.937790	-4.381157
H	-1.210126	-2.027863	-3.244052
H	-4.124940	0.388033	-3.536898
H	-4.788642	-1.024756	-2.719759
H	-4.460769	0.449691	-1.809443
H	-4.244867	-1.381949	0.052660
H	2.081861	0.167418	-2.781644
H	2.133523	-1.483419	-2.185559
H	3.791254	1.131505	2.772893

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	1.721328
Cl2	C16	1.720178
F3	C19	1.333496
F4	C20	1.332460
F5	C21	1.333097
F6	C22	1.332756
O7	C17	1.424360
O7	C15	1.329837
O8	C15	1.210679
C9	C13	1.509559
C9	C10	1.522631
C9	C11	1.489134
C9	C12	1.508873
C10	H24	1.084057
C10	C11	1.514319
C10	C15	1.473045
C11	C14	1.479195
C11	H25	1.086372
C12	H28	1.087072
C12	H27	1.091130
C12	H26	1.091301
C13	H31	1.090291
C13	H29	1.090994
C13	H30	1.091488
C14	H32	1.084155
C14	C16	1.325269
C17	H33	1.088914
C17	H34	1.088778
C17	C18	1.503415
C18	C20	1.387568
C18	C19	1.384656
C19	C22	1.383151
C20	C21	1.381259
C21	C23	1.378713
C22	C23	1.377367
C23	H35	1.082258

Solvation input


CPCM Dielectric	-0.02650317Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2049.15142296	Eh
Nuclear Repulsion	2368.32695574	Eh
Electronic Energy	-4417.47837871	Eh
One Electron Energy	-7533.68958956	Eh
Two Electron Energy	3116.21121085	Eh
Potential Energy	-4092.71631543	Eh
Kinetic Energy	2043.56489247	Eh
Virial Ratio	2.00273372
Dispersion correction	-0.019920592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.76077	21.20940	-0.55137
y	-8.44066	6.78355	-1.65711
z	-30.40408	29.44876	-0.95531
μ [Debye]			5.05980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15142296	Eh
Final Single Point Energy	-2049.17134355
CPCM Dielectric	-0.02650317	Eh
Nuclear Repulsion	2368.32695574	Eh
Dispersion correction	-0.019920592	Eh

Report data

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