Transfluthrin_CONF65_water

Title:	Transfluthrin_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414240
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_CONF65_water
Cl	-1.275254	1.704986	0.293955
Cl	-3.700784	2.943775	-0.664640
F	1.244606	0.344328	1.758608
F	3.746838	-1.680807	-1.673588
F	5.036699	0.617230	-2.082001
F	2.525576	2.651050	1.326529
O	0.362941	-1.838585	-0.170836
O	-0.543652	-2.157093	1.858645
C	-3.256274	-2.162363	0.281835
C	-1.913041	-1.505638	0.005171
C	-2.987596	-0.793394	0.801912
C	-3.376048	-3.304410	1.259487
C	-4.145660	-2.316258	-0.927614
C	-3.623561	0.412616	0.226924
C	-0.662283	-1.874639	0.690125
C	-2.958878	1.532135	-0.019394
C	1.699805	-2.011526	0.306051
C	2.458484	-0.738825	0.061834
C	2.177313	0.397811	0.805899
C	3.433019	-0.629315	-0.916298
C	4.102470	0.562439	-1.132176
C	2.837848	1.588975	0.584343
C	3.811777	1.684380	-0.388044
H	-1.777165	-1.165165	-1.014638
H	-2.791111	-0.731265	1.869452
H	-3.010158	-4.233828	0.820062
H	-2.837703	-3.132362	2.188105
H	-4.426599	-3.453381	1.514608
H	-3.920326	-3.246596	-1.451009
H	-5.194095	-2.351807	-0.626263
H	-4.030372	-1.499851	-1.640993
H	-4.686684	0.391616	0.015987
H	2.135890	-2.841705	-0.244632
H	1.718361	-2.274379	1.362727
H	4.334096	2.616178	-0.562694

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	1.721236
Cl2	C16	1.720318
F3	C19	1.334338
F4	C20	1.333269
F5	C21	1.333399
F6	C22	1.332800
O7	C17	1.429872
O7	C15	1.339268
O8	C15	1.208012
C9	C10	1.520561
C9	C13	1.509125
C9	C12	1.508118
C9	C11	1.488873
C10	H24	1.083695
C10	C11	1.515505
C10	C15	1.472997
C11	H25	1.087248
C11	C14	1.479704
C12	H26	1.091232
C12	H27	1.087082
C12	H28	1.091300
C13	H29	1.090984
C13	H30	1.091463
C13	H31	1.090285
C14	H32	1.084051
C14	C16	1.325066
C17	H34	1.089036
C17	C18	1.501667
C17	H33	1.087483
C18	C20	1.385082
C18	C19	1.387311
C19	C22	1.379951
C20	C21	1.383852
C21	C23	1.377311
C22	C23	1.379557
C23	H35	1.082390

Solvation input


CPCM Dielectric	-0.02393646Eh
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	-2049.15265841	Eh
Nuclear Repulsion	2323.86935999	Eh
Electronic Energy	-4373.02201841	Eh
One Electron Energy	-7444.69232350	Eh
Two Electron Energy	3071.67030510	Eh
Potential Energy	-4092.69604044	Eh
Kinetic Energy	2043.54338203	Eh
Virial Ratio	2.00274488
Dispersion correction	-0.018590198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.00184	27.49507	-0.50677
y	-28.72824	28.08654	-0.64170
z	2.93209	-3.72225	-0.79016
μ [Debye]			2.89023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15265841	Eh
Final Single Point Energy	-2049.17124861
CPCM Dielectric	-0.02393646	Eh
Nuclear Repulsion	2323.86935999	Eh
Dispersion correction	-0.018590198	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License