Transfluthrin_CONF57_water

Title:	Transfluthrin_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406180
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_CONF57_water
Cl	-1.380913	1.755541	0.327621
Cl	-3.794039	2.919838	-0.748270
F	1.271527	0.468032	1.745741
F	3.750984	-1.792920	-1.555378
F	5.095517	0.444786	-2.072446
F	2.610128	2.713624	1.208769
O	0.370560	-1.814912	-0.091609
O	-0.589912	-2.035046	1.925196
C	-3.240789	-2.171445	0.232316
C	-1.907989	-1.472862	0.007791
C	-3.035691	-0.792210	0.753937
C	-3.361451	-3.310140	1.213481
C	-4.072223	-2.363728	-1.012209
C	-3.681655	0.392581	0.147860
C	-0.675865	-1.807675	0.741530
C	-3.041371	1.533681	-0.062707
C	1.693378	-1.977213	0.427338
C	2.476423	-0.733940	0.122093
C	2.214248	0.446340	0.802083
C	3.457640	-0.697101	-0.854618
C	4.155895	0.465691	-1.127357
C	2.904606	1.608388	0.524535
C	3.887487	1.630982	-0.443449
H	-1.743127	-1.137241	-1.009403
H	-2.886813	-0.719880	1.828576
H	-4.415207	-3.487277	1.435281
H	-2.954882	-4.231161	0.792575
H	-2.858705	-3.117198	2.158113
H	-3.951600	-1.550825	-1.728753
H	-3.795140	-3.291361	-1.515243
H	-5.131121	-2.429866	-0.755988
H	-4.731379	0.339221	-0.117537
H	2.129003	-2.846434	-0.059764
H	1.682814	-2.173015	1.498476
H	4.432387	2.540654	-0.660801

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	1.720087
Cl2	C16	1.719865
F3	C19	1.334048
F4	C20	1.333392
F5	C21	1.332861
F6	C22	1.332832
O7	C17	1.430208
O7	C15	1.337602
O8	C15	1.208367
C9	C13	1.509006
C9	C12	1.507936
C9	C10	1.521442
C9	C11	1.488772
C10	C11	1.513847
C10	H24	1.083746
C10	C15	1.472617
C11	H25	1.087311
C11	C14	1.479300
C12	H27	1.091210
C12	H28	1.087341
C12	H26	1.091318
C13	H29	1.090319
C13	H30	1.091018
C13	H31	1.091462
C14	C16	1.325297
C14	H32	1.084068
C17	H34	1.088938
C17	C18	1.500687
C17	H33	1.087466
C18	C20	1.384958
C18	C19	1.387149
C19	C22	1.379849
C20	C21	1.383485
C21	C23	1.377562
C22	C23	1.379695
C23	H35	1.082433

Solvation input


CPCM Dielectric	-0.02400968Eh
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	-2049.15307037	Eh
Nuclear Repulsion	2315.09024271	Eh
Electronic Energy	-4364.24331309	Eh
One Electron Energy	-7427.10885258	Eh
Two Electron Energy	3062.86553950	Eh
Potential Energy	-4092.70389750	Eh
Kinetic Energy	2043.55082712	Eh
Virial Ratio	2.00274143
Dispersion correction	-0.018408600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.62494	27.17554	-0.44941
y	-28.84314	28.12421	-0.71893
z	2.68606	-3.52140	-0.83534
μ [Debye]			3.02529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15307037	Eh
Final Single Point Energy	-2049.17147897
CPCM Dielectric	-0.02400968	Eh
Nuclear Repulsion	2315.09024271	Eh
Dispersion correction	-0.018408600	Eh

Report data

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