Transfluthrin_CONF47_water

Title:	Transfluthrin_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443401
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_CONF47_water
Cl	-1.412084	0.189662	1.721691
Cl	-4.059432	-0.450760	2.679660
F	3.585342	1.690389	-1.677905
F	1.139611	-1.670726	0.527389
F	2.117721	-0.837796	2.871586
F	4.646525	2.437017	0.656883
O	0.351227	-0.602072	-1.916741
O	0.124837	1.615039	-1.832877
C	-2.693912	-0.681509	-2.358622
C	-1.804409	0.271913	-1.572340
C	-2.310804	-1.017032	-0.959269
C	-2.147013	-1.517170	-3.489682
C	-4.087177	-0.163595	-2.622060
C	-3.269430	-0.960625	0.165965
C	-0.367919	0.509942	-1.795240
C	-2.957371	-0.475345	1.359020
C	1.769974	-0.485176	-1.959535
C	2.329152	-0.013207	-0.646100
C	3.223111	1.041483	-0.570651
C	1.981010	-0.637670	0.543006
C	2.493890	-0.215771	1.754167
C	3.763789	1.438563	0.638849
C	3.398726	0.822631	1.815485
H	-2.308451	1.176776	-1.252436
H	-1.566513	-1.801990	-0.859063
H	-2.867641	-2.296688	-3.742725
H	-1.993389	-0.910894	-4.383762
H	-1.209224	-2.011390	-3.248913
H	-4.785722	-0.994027	-2.739319
H	-4.456313	0.472913	-1.817507
H	-4.109929	0.420765	-3.543073
H	-4.264460	-1.367671	0.025859
H	2.081976	0.159441	-2.779878
H	2.128119	-1.489718	-2.178817
H	3.812530	1.143191	2.762709

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	1.720952
Cl2	C16	1.720242
F3	C19	1.333530
F4	C20	1.332442
F5	C21	1.333058
F6	C22	1.332838
O7	C17	1.424198
O7	C15	1.329853
O8	C15	1.210564
C9	C13	1.509577
C9	C10	1.522652
C9	C11	1.489139
C9	C12	1.508882
C10	H24	1.084054
C10	C11	1.514487
C10	C15	1.473040
C11	C14	1.479289
C11	H25	1.086356
C12	H28	1.087047
C12	H27	1.091123
C12	H26	1.091322
C13	H30	1.090279
C13	H31	1.090990
C13	H29	1.091482
C14	H32	1.084159
C14	C16	1.325239
C17	H33	1.088962
C17	H34	1.088787
C17	C18	1.503511
C18	C20	1.387491
C18	C19	1.384639
C19	C22	1.383075
C20	C21	1.381288
C21	C23	1.378683
C22	C23	1.377358
C23	H35	1.082232

Solvation input


CPCM Dielectric	-0.02648497Eh
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	-2049.15133933	Eh
Nuclear Repulsion	2366.41795041	Eh
Electronic Energy	-4415.56928974	Eh
One Electron Energy	-7529.87339392	Eh
Two Electron Energy	3114.30410418	Eh
Potential Energy	-4092.71724372	Eh
Kinetic Energy	2043.56590438	Eh
Virial Ratio	2.00273318
Dispersion correction	-0.019879057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.67884	21.12950	-0.54934
y	-8.23790	6.59283	-1.64507
z	-30.46510	29.48842	-0.97668
μ [Debye]			5.05936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15133933	Eh
Final Single Point Energy	-2049.17121839
CPCM Dielectric	-0.02648497	Eh
Nuclear Repulsion	2366.41795041	Eh
Dispersion correction	-0.019879057	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License