Transfluthrin_CONF23_water

Title:	Transfluthrin_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407452
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_CONF23_water
Cl	-3.133224	1.668129	1.858826
Cl	-4.454374	2.887207	-0.397811
F	0.923488	0.917666	1.145532
F	4.103170	-2.259707	-0.259134
F	5.753881	-0.284108	-0.960707
F	2.558355	2.880155	0.384335
O	0.198088	-1.626467	0.471927
O	0.781167	-1.876900	-1.664684
C	-2.674326	-2.007954	-0.692120
C	-1.447707	-1.259549	-1.171594
C	-2.396348	-0.625841	-0.171006
C	-2.547959	-3.161712	0.271016
C	-3.755699	-2.220242	-1.723516
C	-3.180037	0.540632	-0.593500
C	-0.057603	-1.622900	-0.831416
C	-3.536196	1.551751	0.188416
C	1.541480	-1.847273	0.890390
C	2.458423	-0.735199	0.460020
C	2.104421	0.597318	0.615493
C	3.703504	-0.998614	-0.087777
C	4.559607	0.022984	-0.455679
C	2.952270	1.616663	0.225806
C	4.192550	1.342982	-0.309807
H	-1.523412	-0.900341	-2.191836
H	-2.038365	-0.597885	0.850834
H	-1.868614	-2.964948	1.097396
H	-3.525889	-3.383474	0.701776
H	-2.205136	-4.059800	-0.245956
H	-4.734242	-2.279502	-1.244116
H	-3.793293	-1.428180	-2.470231
H	-3.588058	-3.159424	-2.252954
H	-3.490840	0.596009	-1.629803
H	1.899347	-2.812890	0.535639
H	1.492203	-1.893828	1.977251
H	4.860549	2.142027	-0.604106

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	1.722266
Cl2	C16	1.723414
F3	C19	1.333479
F4	C20	1.333961
F5	C21	1.332535
F6	C22	1.332934
O7	C17	1.424278
O7	C15	1.328192
O8	C15	1.209292
C9	C10	1.514794
C9	C13	1.509375
C9	C12	1.508230
C9	C11	1.503020
C10	C15	1.476528
C10	C11	1.517459
C10	H24	1.084276
C11	H25	1.083093
C11	C14	1.467423
C12	H28	1.091490
C12	H26	1.087718
C12	H27	1.091366
C13	H30	1.089201
C13	H31	1.091087
C13	H29	1.091276
C14	H32	1.083323
C14	C16	1.326877
C17	C18	1.504231
C17	H33	1.089189
C17	H34	1.088973
C18	C19	1.387476
C18	C20	1.385531
C19	C22	1.381944
C20	C21	1.382724
C21	C23	1.377826
C22	C23	1.378433
C23	H35	1.082270

Solvation input


CPCM Dielectric	-0.02685862Eh
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	-2049.15321486	Eh
Nuclear Repulsion	2280.29867179	Eh
Electronic Energy	-4329.45188664	Eh
One Electron Energy	-7357.24260469	Eh
Two Electron Energy	3027.79071805	Eh
Potential Energy	-4092.70626684	Eh
Kinetic Energy	2043.55305199	Eh
Virial Ratio	2.00274040
Dispersion correction	-0.017679794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.58981	19.09427	-0.49554
y	-26.82188	25.95349	-0.86839
z	-7.30347	7.77936	0.47589
μ [Debye]			2.81456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15321486	Eh
Final Single Point Energy	-2049.17089465
CPCM Dielectric	-0.02685862	Eh
Nuclear Repulsion	2280.29867179	Eh
Dispersion correction	-0.017679794	Eh

Report data

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