Transfluthrin_CONF28_water

Title:	Transfluthrin_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414265
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_CONF28_water
Cl	-3.244251	-2.747835	0.391834
Cl	-4.772120	-1.297583	2.362081
F	3.798953	1.885403	-1.592452
F	1.478576	-1.649163	0.465230
F	2.988881	-1.354701	2.661397
F	5.329601	2.143108	0.579388
O	0.327070	0.100742	-1.482796
O	0.632099	2.259117	-1.008991
C	-2.645894	1.151155	-1.704340
C	-1.523560	1.337413	-0.705788
C	-2.403717	0.106671	-0.646871
C	-2.339371	0.782955	-3.134676
C	-3.815111	2.096336	-1.577092
C	-3.303875	-0.052146	0.501321
C	-0.093800	1.294423	-1.078226
C	-3.709614	-1.209152	1.008214
C	1.706068	-0.041511	-1.826257
C	2.591623	0.111592	-0.622549
C	3.588221	1.070815	-0.558622
C	2.419390	-0.704243	0.485068
C	3.202517	-0.558772	1.613697
C	4.382096	1.204988	0.565329
C	4.195848	0.396260	1.665220
H	-1.716624	2.101559	0.039301
H	-1.956681	-0.808215	-1.015672
H	-2.025853	1.662711	-3.698993
H	-1.562983	0.026932	-3.228466
H	-3.236815	0.388659	-3.612627
H	-3.649171	2.980349	-2.194136
H	-4.731938	1.616811	-1.924020
H	-3.979925	2.438430	-0.556704
H	-3.669499	0.845087	0.986232
H	1.979128	0.657843	-2.614805
H	1.790261	-1.046210	-2.235734
H	4.814416	0.506319	2.546604

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	1.721637
Cl2	C16	1.723280
F3	C19	1.332954
F4	C20	1.333566
F5	C21	1.332974
F6	C22	1.333429
O7	C17	1.428229
O7	C15	1.328790
O8	C15	1.209280
C9	C10	1.513748
C9	C12	1.508439
C9	C13	1.508850
C9	C11	1.505934
C10	C15	1.478097
C10	H24	1.084597
C10	C11	1.514224
C11	H25	1.082992
C11	C14	1.467601
C12	H26	1.091200
C12	H28	1.090556
C12	H27	1.087725
C13	H31	1.088753
C13	H29	1.090760
C13	H30	1.091272
C14	C16	1.326736
C14	H32	1.083442
C17	H34	1.088200
C17	C18	1.502185
C17	H33	1.088791
C18	C20	1.386386
C18	C19	1.384703
C19	C22	1.382572
C20	C21	1.381395
C21	C23	1.378930
C22	C23	1.377857
C23	H35	1.082394

Solvation input


CPCM Dielectric	-0.02703269Eh
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	-2049.15432840	Eh
Nuclear Repulsion	2261.97173050	Eh
Electronic Energy	-4311.12605890	Eh
One Electron Energy	-7320.55388612	Eh
Two Electron Energy	3009.42782722	Eh
Potential Energy	-4092.70708402	Eh
Kinetic Energy	2043.55275562	Eh
Virial Ratio	2.00274110
Dispersion correction	-0.017425234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.63824	18.34946	-0.28877
y	15.06153	-15.15164	-0.09011
z	-22.22383	21.32323	-0.90060
μ [Debye]			2.41484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.1543284	Eh
Final Single Point Energy	-2049.17175363
CPCM Dielectric	-0.02703269	Eh
Nuclear Repulsion	2261.9717305	Eh
Dispersion correction	-0.017425234	Eh

Report data

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