Transfluthrin_CONF68_water

Title:	Transfluthrin_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403279
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_CONF68_water
Cl	-5.295000	-0.538331	-1.711260
Cl	-5.555192	-2.617999	0.270488
F	3.584007	2.341309	0.843720
F	2.648269	-1.632744	-1.486958
F	4.909881	-2.708031	-0.548869
F	5.843042	1.264054	1.775702
O	0.739488	0.651495	-0.059638
O	-0.684262	1.702856	-1.420425
C	-2.546815	1.540023	1.115267
C	-1.496060	0.605755	0.548320
C	-2.942312	0.507062	0.100721
C	-2.611040	2.987911	0.697615
C	-2.891845	1.333302	2.570498
C	-3.705828	-0.691684	0.464642
C	-0.479116	1.054784	-0.420096
C	-4.708665	-1.205621	-0.236032
C	1.819980	1.011584	-0.929066
C	3.064046	0.395655	-0.370362
C	3.898053	1.097697	0.485003
C	3.426949	-0.903953	-0.687751
C	4.592557	-1.462505	-0.199486
C	5.064509	0.539023	0.972842
C	5.424587	-0.747673	0.635832
H	-1.154735	-0.158918	1.236430
H	-3.136751	0.905564	-0.888652
H	-2.460297	3.137728	-0.369425
H	-3.595192	3.389918	0.948029
H	-1.866467	3.578899	1.235658
H	-2.256835	1.960268	3.198237
H	-3.928739	1.617205	2.759343
H	-2.759736	0.303641	2.899126
H	-3.432595	-1.209094	1.376556
H	1.915337	2.096095	-0.984421
H	1.633692	0.647140	-1.939623
H	6.337079	-1.187238	1.017287

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	1.722023
Cl2	C16	1.722783
F3	C19	1.331868
F4	C20	1.332746
F5	C21	1.331953
F6	C22	1.332804
O7	C17	1.432841
O7	C15	1.333255
O8	C15	1.209438
C9	C12	1.508290
C9	C13	1.509794
C9	C10	1.516038
C9	C11	1.500910
C10	H24	1.083846
C10	C11	1.517145
C10	C15	1.474324
C11	H25	1.084191
C11	C14	1.467102
C12	H28	1.092312
C12	H27	1.092187
C12	H26	1.088000
C13	H29	1.091046
C13	H30	1.091518
C13	H31	1.088876
C14	H32	1.083493
C14	C16	1.326935
C17	H34	1.090297
C17	H33	1.090101
C17	C18	1.496402
C18	C20	1.386151
C18	C19	1.385669
C19	C22	1.382289
C20	C21	1.381675
C21	C23	1.378773
C22	C23	1.377976
C23	H35	1.082297

Solvation input


CPCM Dielectric	-0.02439101Eh
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	-2049.15761459	Eh
Nuclear Repulsion	2158.64437713	Eh
Electronic Energy	-4207.80199172	Eh
One Electron Energy	-7113.35999278	Eh
Two Electron Energy	2905.55800106	Eh
Potential Energy	-4092.69758682	Eh
Kinetic Energy	2043.53997223	Eh
Virial Ratio	2.00274898
Dispersion correction	-0.015754894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.90409	15.95275	1.04867
y	19.10413	-18.97514	0.12899
z	11.15948	-9.73260	1.42688
μ [Debye]			4.51292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15761459	Eh
Final Single Point Energy	-2049.17336948
CPCM Dielectric	-0.02439101	Eh
Nuclear Repulsion	2158.64437713	Eh
Dispersion correction	-0.015754894	Eh

Report data

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