Transfluthrin_CONF2_water

Title:	Transfluthrin_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403314
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_CONF2_water
Cl	-2.805955	1.085505	2.394028
Cl	-4.546086	2.629377	0.689091
F	1.332880	1.659885	-1.127371
F	4.087297	-2.123280	-0.625357
F	5.166128	-1.040104	1.561305
F	2.371414	2.703060	1.099039
O	0.631900	-0.769255	-2.210323
O	0.420276	-1.923874	-0.310480
C	-2.634227	-1.934734	-0.970669
C	-1.516687	-1.011905	-1.400545
C	-2.354821	-0.700319	-0.165916
C	-2.354941	-3.267937	-0.321813
C	-3.829478	-1.976735	-1.892956
C	-3.233783	0.473033	-0.199966
C	-0.084272	-1.310372	-1.221702
C	-3.487538	1.276650	0.825049
C	2.050349	-0.896532	-2.160149
C	2.660215	-0.275473	-0.932749
C	2.265543	0.970011	-0.469425
C	3.651723	-0.929355	-0.219235
C	4.213306	-0.370052	0.913112
C	2.809778	1.516975	0.677047
C	3.793660	0.856136	1.380671
H	-1.737322	-0.409867	-2.274262
H	-1.850130	-0.885332	0.775611
H	-3.267918	-3.629167	0.154963
H	-2.057754	-4.008331	-1.066358
H	-1.583653	-3.224633	0.442608
H	-3.988271	-1.045259	-2.434879
H	-3.698216	-2.764989	-2.635841
H	-4.737977	-2.198542	-1.330649
H	-3.719998	0.714949	-1.137330
H	2.406970	-0.388239	-3.055199
H	2.334065	-1.945246	-2.244421
H	4.225744	1.289056	2.273429

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	1.721275
Cl2	C16	1.723043
F3	C19	1.333671
F4	C20	1.334210
F5	C21	1.333039
F6	C22	1.333056
O7	C17	1.425031
O7	C15	1.335321
O8	C15	1.208834
C9	C10	1.511722
C9	C12	1.508789
C9	C13	1.510299
C9	C11	1.499825
C10	C15	1.474069
C10	C11	1.524422
C10	H24	1.083749
C11	C14	1.466454
C11	H25	1.084166
C12	H28	1.086784
C12	H26	1.091480
C12	H27	1.091261
C13	H29	1.089286
C13	H30	1.091078
C13	H31	1.091219
C14	H32	1.083319
C14	C16	1.326969
C17	H33	1.089337
C17	H34	1.089678
C17	C18	1.504713
C18	C19	1.386242
C18	C20	1.385551
C19	C22	1.381940
C20	C21	1.382174
C21	C23	1.377770
C22	C23	1.378339
C23	H35	1.082189

Solvation input


CPCM Dielectric	-0.02509460Eh
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	-2049.15427128	Eh
Nuclear Repulsion	2275.62845879	Eh
Electronic Energy	-4324.78273007	Eh
One Electron Energy	-7348.24204285	Eh
Two Electron Energy	3023.45931278	Eh
Potential Energy	-4092.69996899	Eh
Kinetic Energy	2043.54569771	Eh
Virial Ratio	2.00274453
Dispersion correction	-0.017144378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.80882	18.56116	-0.24765
y	-23.51212	23.16900	-0.34312
z	-16.76876	15.15846	-1.61030
μ [Debye]			4.23201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15427128	Eh
Final Single Point Energy	-2049.17141566
CPCM Dielectric	-0.0250946	Eh
Nuclear Repulsion	2275.62845879	Eh
Dispersion correction	-0.017144378	Eh

Report data

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