Transfluthrin_CONF77_water

Title:	Transfluthrin_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407416
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_CONF77_water
Cl	-5.519715	0.532573	1.179548
Cl	-6.155368	1.163858	-1.562130
F	3.068040	2.012119	-1.463210
F	3.065943	-0.784063	2.315922
F	5.252274	-2.021967	1.392035
F	5.242239	0.756776	-2.392374
O	0.672641	0.887628	0.108007
O	-0.419449	-0.000663	1.854521
C	-1.892462	-1.590341	-0.422753
C	-1.304154	-0.195713	-0.365251
C	-2.754353	-0.439302	0.011195
C	-1.546296	-2.627697	0.616698
C	-2.047663	-2.175889	-1.805807
C	-3.798206	0.115008	-0.857350
C	-0.335946	0.217155	0.669206
C	-4.987651	0.545532	-0.457248
C	1.762125	1.349904	0.912600
C	3.010644	0.657433	0.453127
C	3.597887	1.018346	-0.749703
C	3.591602	-0.384224	1.158274
C	4.722144	-1.025144	0.683002
C	4.721783	0.374644	-1.226645
C	5.298019	-0.655283	-0.512943
H	-1.140174	0.262644	-1.333663
H	-2.960345	-0.409499	1.075083
H	-1.550092	-2.240313	1.631945
H	-2.278491	-3.435097	0.573465
H	-0.565159	-3.062874	0.420450
H	-2.211943	-1.422743	-2.574884
H	-1.145719	-2.726020	-2.078175
H	-2.884106	-2.876042	-1.834145
H	-3.588603	0.184147	-1.918021
H	1.579944	1.186122	1.971508
H	1.837508	2.424577	0.755409
H	6.181059	-1.161793	-0.880798

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	1.721151
Cl2	C16	1.722398
F3	C19	1.333197
F4	C20	1.332793
F5	C21	1.333200
F6	C22	1.332600
O7	C17	1.431099
O7	C15	1.334813
O8	C15	1.208052
C9	C11	1.502018
C9	C12	1.508773
C9	C13	1.509898
C9	C10	1.514728
C10	C11	1.517934
C10	H24	1.083883
C10	C15	1.475801
C11	H25	1.084057
C11	C14	1.466717
C12	H28	1.091110
C12	H26	1.086650
C12	H27	1.090813
C13	H30	1.091023
C13	H29	1.088897
C13	H31	1.091171
C14	C16	1.326730
C14	H32	1.083391
C17	C18	1.499810
C17	H34	1.088721
C17	H33	1.086877
C18	C19	1.386331
C18	C20	1.385566
C19	C22	1.380206
C20	C21	1.383758
C21	C23	1.377938
C22	C23	1.379191
C23	H35	1.082418

Solvation input


CPCM Dielectric	-0.02526320Eh
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	-2049.15528990	Eh
Nuclear Repulsion	2181.90339117	Eh
Electronic Energy	-4231.05868107	Eh
One Electron Energy	-7160.00105520	Eh
Two Electron Energy	2928.94237413	Eh
Potential Energy	-4092.69793413	Eh
Kinetic Energy	2043.54264423	Eh
Virial Ratio	2.00274653
Dispersion correction	-0.016141383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.83737	9.04279	1.20542
y	-14.71725	14.33807	-0.37918
z	-3.09583	1.82680	-1.26903
μ [Debye]			4.55207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.1552899	Eh
Final Single Point Energy	-2049.17143128
CPCM Dielectric	-0.0252632	Eh
Nuclear Repulsion	2181.90339117	Eh
Dispersion correction	-0.016141383	Eh

Report data

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