Transfluthrin_CONF49_water

Title:	Transfluthrin_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403293
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_CONF49_water
Cl	-1.357675	0.230016	1.689517
Cl	-3.980608	-0.412552	2.713002
F	3.519659	1.743408	-1.655005
F	1.175309	-1.723623	0.497786
F	2.119425	-0.891905	2.855483
F	4.545500	2.493756	0.692163
O	0.354787	-0.619146	-1.935071
O	0.112414	1.596945	-1.871869
C	-2.695729	-0.733955	-2.345426
C	-1.806075	0.243054	-1.589003
C	-2.293931	-1.037724	-0.944194
C	-2.154088	-1.588384	-3.464855
C	-4.096712	-0.234332	-2.603177
C	-3.235511	-0.965232	0.194273
C	-0.372592	0.488907	-1.822125
C	-2.904936	-0.453921	1.371397
C	1.773022	-0.489902	-1.969538
C	2.315984	-0.014771	-0.650644
C	3.173277	1.068627	-0.558338
C	1.984195	-0.665151	0.529342
C	2.479813	-0.243613	1.747794
C	3.696582	1.466999	0.658473
C	3.350101	0.822942	1.825610
H	-2.315318	1.149227	-1.281317
H	-1.540707	-1.813213	-0.837295
H	-2.021113	-1.000594	-4.374466
H	-1.206408	-2.064355	-3.226137
H	-2.867738	-2.382785	-3.689539
H	-4.135743	0.331275	-3.535274
H	-4.788554	-1.073446	-2.695786
H	-4.462550	0.414505	-1.807006
H	-4.229989	-1.381326	0.079689
H	2.085452	0.158511	-2.786564
H	2.141478	-1.491066	-2.187405
H	3.750984	1.144629	2.778116

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	1.721333
Cl2	C16	1.720083
F3	C19	1.333412
F4	C20	1.332537
F5	C21	1.333093
F6	C22	1.332677
O7	C17	1.424529
O7	C15	1.330270
O8	C15	1.210559
C9	C13	1.509573
C9	C10	1.522566
C9	C11	1.489016
C9	C12	1.508822
C10	H24	1.084043
C10	C11	1.514653
C10	C15	1.472978
C11	C14	1.479167
C11	H25	1.086350
C12	H27	1.087029
C12	H26	1.091133
C12	H28	1.091262
C13	H31	1.090282
C13	H29	1.090981
C13	H30	1.091483
C14	H32	1.084090
C14	C16	1.325270
C17	H33	1.088845
C17	H34	1.088832
C17	C18	1.503342
C18	C20	1.387604
C18	C19	1.384638
C19	C22	1.383177
C20	C21	1.381288
C21	C23	1.378766
C22	C23	1.377341
C23	H35	1.082339

Solvation input


CPCM Dielectric	-0.02646361Eh
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	-2049.15150342	Eh
Nuclear Repulsion	2371.09448533	Eh
Electronic Energy	-4420.24598875	Eh
One Electron Energy	-7539.22888830	Eh
Two Electron Energy	3118.98289956	Eh
Potential Energy	-4092.71644117	Eh
Kinetic Energy	2043.56493775	Eh
Virial Ratio	2.00273374
Dispersion correction	-0.019979865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.79622	21.23909	-0.55713
y	-8.80727	7.14416	-1.66311
z	-30.30342	29.37014	-0.93327
μ [Debye]			5.05002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15150342	Eh
Final Single Point Energy	-2049.17148329
CPCM Dielectric	-0.02646361	Eh
Nuclear Repulsion	2371.09448533	Eh
Dispersion correction	-0.019979865	Eh

Report data

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