Transfluthrin_CONF84_water

Title:	Transfluthrin_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464955
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_CONF84_water
Cl	-3.145891	1.536313	1.897954
Cl	-5.781939	1.419143	0.729425
F	2.633554	2.498905	-0.547152
F	2.572015	-2.201948	-0.632619
F	4.285739	-2.259453	1.425006
F	4.350100	2.436745	1.495935
O	0.340204	-0.166355	-1.381932
O	-0.325687	-0.498475	-3.484471
C	-2.073013	-1.948343	-0.668760
C	-1.871615	-0.905763	-1.749172
C	-2.357062	-0.503213	-0.368982
C	-0.897344	-2.593548	0.025825
C	-3.215584	-2.909061	-0.892506
C	-3.728017	0.007187	-0.247046
C	-0.560248	-0.509389	-2.296661
C	-4.150842	0.868128	0.669584
C	1.655729	0.153783	-1.846756
C	2.568261	0.147670	-0.660129
C	3.031125	1.316349	-0.078950
C	3.002634	-1.051538	-0.114763
C	3.884672	-1.082165	0.946724
C	3.918329	1.285625	0.981832
C	4.354558	0.088307	1.505624
H	-2.629697	-0.920727	-2.524165
H	-1.621306	-0.021629	0.263569
H	-0.395065	-3.302339	-0.634463
H	-0.163951	-1.878414	0.388863
H	-1.257603	-3.151310	0.891571
H	-2.857319	-3.799182	-1.411795
H	-3.636862	-3.229261	0.061837
H	-4.021126	-2.486023	-1.491066
H	-4.461191	-0.336525	-0.967018
H	1.650187	1.127546	-2.335068
H	1.993986	-0.578986	-2.579741
H	5.048226	0.066341	2.336415

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	1.722002
Cl2	C16	1.722694
F3	C19	1.332559
F4	C20	1.333061
F5	C21	1.332522
F6	C22	1.332593
O7	C17	1.431487
O7	C15	1.328614
O8	C15	1.210797
C9	C10	1.514868
C9	C12	1.510277
C9	C13	1.509473
C9	C11	1.502981
C10	C11	1.517442
C10	C15	1.475310
C10	H24	1.084217
C11	H25	1.083227
C11	C14	1.467956
C12	H26	1.091169
C12	H28	1.091055
C12	H27	1.086774
C13	H29	1.091023
C13	H31	1.089097
C13	H30	1.091226
C14	H32	1.083532
C14	C16	1.326729
C17	C18	1.496942
C17	H33	1.089355
C17	H34	1.090245
C18	C19	1.384855
C18	C20	1.387157
C19	C22	1.383233
C20	C21	1.380465
C21	C23	1.379553
C22	C23	1.377761
C23	H35	1.082530

Solvation input


CPCM Dielectric	-0.02547084Eh
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	-2049.15526720	Eh
Nuclear Repulsion	2236.03888157	Eh
Electronic Energy	-4285.19414876	Eh
One Electron Energy	-7267.72410520	Eh
Two Electron Energy	2982.52995644	Eh
Potential Energy	-4092.69625310	Eh
Kinetic Energy	2043.54098590	Eh
Virial Ratio	2.00274733
Dispersion correction	-0.017333603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.12595	12.62400	0.49805
y	-21.68692	20.75965	-0.92727
z	-12.49015	13.09507	0.60492
μ [Debye]			3.08576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.1552672	Eh
Final Single Point Energy	-2049.1726008
CPCM Dielectric	-0.02547084	Eh
Nuclear Repulsion	2236.03888157	Eh
Dispersion correction	-0.017333603	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License