Transfluthrin_CONF20_water

Title:	Transfluthrin_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406206
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_CONF20_water
Cl	-4.730977	1.394492	1.207208
Cl	-6.248019	0.752781	-1.159505
F	3.192820	2.476164	-0.754828
F	2.311603	-1.388907	1.777970
F	4.694063	-2.387852	1.066945
F	5.570711	1.487912	-1.436811
O	0.250823	0.321824	0.634367
O	0.623153	0.644958	-1.540083
C	-1.806504	-1.777354	-0.091232
C	-1.261406	-0.626610	-0.907584
C	-2.513819	-0.454143	-0.053494
C	-1.146717	-2.258399	1.179093
C	-2.388440	-2.914507	-0.898461
C	-3.790389	-0.222880	-0.738059
C	-0.042901	0.164104	-0.651090
C	-4.780052	0.536195	-0.284458
C	1.364827	1.145649	0.974482
C	2.682816	0.573175	0.536646
C	3.541933	1.275693	-0.292251
C	3.102428	-0.672284	0.977719
C	4.331401	-1.188070	0.612938
C	4.775806	0.764179	-0.648032
C	5.183955	-0.474408	-0.202814
H	-1.448694	-0.712521	-1.971829
H	-2.367422	0.104837	0.863148
H	-0.237871	-2.821267	0.960781
H	-0.899898	-1.460406	1.873643
H	-1.832243	-2.932886	1.694939
H	-3.187886	-3.407091	-0.342545
H	-2.791671	-2.597536	-1.859222
H	-1.617080	-3.659579	-1.099232
H	-3.945614	-0.700732	-1.698007
H	1.333613	1.217271	2.060247
H	1.221629	2.149753	0.578152
H	6.148729	-0.876588	-0.484027

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	1.721671
Cl2	C16	1.722656
F3	C19	1.333037
F4	C20	1.333924
F5	C21	1.333088
F6	C22	1.333355
O7	C15	1.327987
O7	C17	1.426664
O8	C15	1.210437
C9	C12	1.510115
C9	C13	1.511087
C9	C11	1.500868
C9	C10	1.512539
C10	H24	1.084009
C10	C11	1.525698
C10	C15	1.475050
C11	H25	1.083570
C11	C14	1.466882
C12	H26	1.091092
C12	H27	1.086330
C12	H28	1.091318
C13	H31	1.091072
C13	H30	1.089095
C13	H29	1.091236
C14	C16	1.327171
C14	H32	1.083484
C17	C18	1.502172
C17	H33	1.088572
C17	H34	1.088948
C18	C19	1.385166
C18	C20	1.386286
C19	C22	1.382270
C20	C21	1.381838
C21	C23	1.378990
C22	C23	1.378007
C23	H35	1.082413

Solvation input


CPCM Dielectric	-0.02663783Eh
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	-2049.15362542	Eh
Nuclear Repulsion	2230.27570879	Eh
Electronic Energy	-4279.42933421	Eh
One Electron Energy	-7256.91745995	Eh
Two Electron Energy	2977.48812574	Eh
Potential Energy	-4092.69727976	Eh
Kinetic Energy	2043.54365434	Eh
Virial Ratio	2.00274522
Dispersion correction	-0.017570484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.91405	9.15278	0.23873
y	-17.84297	16.77041	-1.07256
z	-0.06769	0.93630	0.86861
μ [Debye]			3.56022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15362542	Eh
Final Single Point Energy	-2049.1711959
CPCM Dielectric	-0.02663783	Eh
Nuclear Repulsion	2230.27570879	Eh
Dispersion correction	-0.017570484	Eh

Report data

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