Transfluthrin_CONF22_water

Title:	Transfluthrin_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443418
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF22_water
Cl	-2.812664	-2.436080	1.360873
Cl	-4.688758	-0.561097	2.494972
F	4.104153	1.071622	-1.918705
F	1.077904	-1.060520	0.993963
F	2.422471	-0.095918	3.082696
F	5.476132	1.976287	0.177119
O	0.374752	-0.362499	-1.573186
O	0.593750	1.851227	-1.732982
C	-2.608765	0.327849	-2.217729
C	-1.558601	0.958198	-1.327424
C	-2.370666	-0.227642	-0.841575
C	-2.204617	-0.522090	-3.397490
C	-3.831689	1.168038	-2.493008
C	-3.315423	-0.021854	0.261317
C	-0.104309	0.876813	-1.571648
C	-3.565369	-0.892612	1.231114
C	1.780227	-0.541537	-1.715355
C	2.541025	-0.013218	-0.530861
C	3.673853	0.767276	-0.693724
C	2.150658	-0.300655	0.769102
C	2.851958	0.190066	1.853750
C	4.387519	1.237807	0.392526
C	3.982963	0.959185	1.679798
H	-1.840455	1.926170	-0.928271
H	-1.842844	-1.173200	-0.825922
H	-1.407767	-1.226846	-3.170250
H	-3.063086	-1.102368	-3.739979
H	-1.878046	0.104331	-4.229609
H	-3.676396	1.769184	-3.390277
H	-4.700436	0.531075	-2.667391
H	-4.073502	1.853535	-1.681824
H	-3.850117	0.919208	0.304869
H	2.131333	-0.090123	-2.641990
H	1.919340	-1.618070	-1.801660
H	4.537097	1.331990	2.531392

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	1.722120
Cl2	C16	1.723149
F3	C19	1.333553
F4	C20	1.333701
F5	C21	1.332874
F6	C22	1.332978
O7	C17	1.423948
O7	C15	1.328682
O8	C15	1.209462
C9	C13	1.509052
C9	C10	1.514208
C9	C12	1.509161
C9	C11	1.503017
C10	H24	1.084313
C10	C11	1.517141
C10	C15	1.476900
C11	C14	1.466726
C11	H25	1.083015
C12	H26	1.087791
C12	H28	1.091547
C12	H27	1.091325
C13	H31	1.089220
C13	H29	1.091139
C13	H30	1.091262
C14	C16	1.327102
C14	H32	1.083232
C17	C18	1.503649
C17	H34	1.088910
C17	H33	1.088900
C18	C20	1.387411
C18	C19	1.385278
C19	C22	1.382265
C20	C21	1.381698
C21	C23	1.378759
C22	C23	1.377812
C23	H35	1.082248

Solvation input


CPCM Dielectric	-0.02708939Eh
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	-2049.15350964	Eh
Nuclear Repulsion	2278.78592988	Eh
Electronic Energy	-4327.93943951	Eh
One Electron Energy	-7354.22493836	Eh
Two Electron Energy	3026.28549884	Eh
Potential Energy	-4092.70557373	Eh
Kinetic Energy	2043.55206409	Eh
Virial Ratio	2.00274103
Dispersion correction	-0.017632175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.70967	18.35460	-0.35507
y	5.26012	-5.76351	-0.50338
z	-28.28586	27.33636	-0.94950
μ [Debye]			2.87686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15350964	Eh
Final Single Point Energy	-2049.17114181
CPCM Dielectric	-0.02708939	Eh
Nuclear Repulsion	2278.78592988	Eh
Dispersion correction	-0.017632175	Eh

Report data

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