Transfluthrin_CONF81_water

Title:	Transfluthrin_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464952
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_CONF81_water
Cl	-2.328224	2.230507	0.978849
Cl	-4.907379	2.303872	-0.309239
F	2.242894	-1.478300	1.654767
F	2.835770	0.552333	-2.541876
F	4.169839	2.555086	-1.379324
F	3.580857	0.536426	2.816036
O	0.366295	-1.381059	-0.823821
O	-0.256907	-3.198159	-1.958297
C	-2.433759	-2.199080	0.519915
C	-1.924491	-1.912106	-0.874193
C	-2.260146	-0.773512	0.059498
C	-1.481668	-2.702263	1.576465
C	-3.815879	-2.793326	0.629690
C	-3.407669	0.085319	-0.252287
C	-0.537644	-2.240117	-1.276489
C	-3.522194	1.361845	0.091333
C	1.746113	-1.651450	-1.096375
C	2.518204	-0.529659	-0.474807
C	2.720084	-0.491537	0.896236
C	3.015311	0.525081	-1.221860
C	3.703726	1.563710	-0.621581
C	3.405626	0.546368	1.495361
C	3.905197	1.586665	0.740691
H	-2.636285	-2.122691	-1.665376
H	-1.412711	-0.265511	0.502691
H	-0.509730	-2.212251	1.549202
H	-1.903845	-2.528677	2.567310
H	-1.321466	-3.776424	1.470799
H	-4.291355	-2.483969	1.562020
H	-4.470357	-2.507080	-0.192153
H	-3.756946	-3.882672	0.634176
H	-4.228926	-0.344421	-0.813346
H	1.920936	-1.703944	-2.170108
H	2.037437	-2.610005	-0.665191
H	4.441863	2.402656	1.207063

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	1.722737
Cl2	C16	1.722385
F3	C19	1.332959
F4	C20	1.332449
F5	C21	1.332014
F6	C22	1.332286
O7	C15	1.326648
O7	C17	1.432234
O8	C15	1.208933
C9	C13	1.508454
C9	C12	1.508631
C9	C11	1.508101
C9	C10	1.511703
C10	C15	1.480803
C10	H24	1.084881
C10	C11	1.510245
C11	H25	1.082881
C11	C14	1.466837
C12	H28	1.091170
C12	H27	1.090935
C12	H26	1.088815
C13	H31	1.090948
C13	H30	1.088900
C13	H29	1.091338
C14	H32	1.083479
C14	C16	1.326917
C17	H34	1.090696
C17	H33	1.089138
C17	C18	1.496959
C18	C19	1.386351
C18	C20	1.384803
C19	C22	1.380639
C20	C21	1.383113
C21	C23	1.377281
C22	C23	1.378882
C23	H35	1.082291

Solvation input


CPCM Dielectric	-0.02567156Eh
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	-2049.15532937	Eh
Nuclear Repulsion	2257.27048692	Eh
Electronic Energy	-4306.42581628	Eh
One Electron Energy	-7310.30124900	Eh
Two Electron Energy	3003.87543272	Eh
Potential Energy	-4092.71114801	Eh
Kinetic Energy	2043.55581864	Eh
Virial Ratio	2.00274008
Dispersion correction	-0.017314789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.20584	17.37196	0.16613
y	-28.71196	28.44095	-0.27101
z	2.34437	-1.63670	0.70767
μ [Debye]			1.97188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15532937	Eh
Final Single Point Energy	-2049.17264415
CPCM Dielectric	-0.02567156	Eh
Nuclear Repulsion	2257.27048692	Eh
Dispersion correction	-0.017314789	Eh

Report data

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