Transfluthrin_CONF86_gas

Title:	Transfluthrin_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407523
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_CONF86_gas
Cl	-2.962577	0.997997	2.147871
Cl	-5.560962	1.610661	1.051237
F	2.483264	2.434390	-0.610435
F	2.464613	-2.265565	-0.697707
F	4.040899	-2.308177	1.473836
F	4.057099	2.385756	1.552795
O	0.255115	-0.142004	-1.550239
O	-0.370114	-0.130578	-3.693417
C	-2.374050	-1.792889	-1.235184
C	-2.013303	-0.569792	-2.051246
C	-2.444823	-0.427680	-0.608180
C	-1.307448	-2.742489	-0.746138
C	-3.647452	-2.504464	-1.628635
C	-3.725706	0.229876	-0.316534
C	-0.645725	-0.262847	-2.532432
C	-4.033583	0.858332	0.811379
C	1.599649	0.095896	-1.958834
C	2.450014	0.084439	-0.725559
C	2.859184	1.259281	-0.113803
C	2.852892	-1.114134	-0.153874
C	3.660569	-1.139297	0.967585
C	3.669862	1.237210	1.007995
C	4.075764	0.038458	1.556706
H	-2.749510	-0.303487	-2.801667
H	-1.649381	-0.213129	0.094949
H	-1.701092	-3.342289	0.075930
H	-1.008190	-3.428898	-1.540284
H	-0.414773	-2.239927	-0.384579
H	-4.392649	-1.842559	-2.068103
H	-3.432656	-3.280237	-2.364919
H	-4.102228	-2.984717	-0.760853
H	-4.491867	0.215736	-1.081946
H	1.675310	1.052394	-2.475857
H	1.928087	-0.674298	-2.658665
H	4.708306	0.021194	2.433856

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	1.718363
Cl2	C16	1.719424
F3	C19	1.329978
F4	C20	1.331281
F5	C21	1.329369
F6	C22	1.328878
O7	C15	1.338215
O7	C17	1.425243
O8	C15	1.200559
C9	C10	1.513956
C9	C12	1.509485
C9	C13	1.510859
C9	C11	1.503974
C10	C15	1.481899
C10	H24	1.084459
C10	C11	1.512893
C11	H25	1.083121
C11	C14	1.469047
C12	H26	1.091106
C12	H27	1.091504
C12	H28	1.086353
C13	H30	1.090906
C13	H29	1.089297
C13	H31	1.091105
C14	H32	1.083078
C14	C16	1.327378
C17	C18	1.498072
C17	H33	1.089920
C17	H34	1.091253
C18	C19	1.386333
C18	C20	1.387700
C19	C22	1.384239
C20	C21	1.382261
C21	C23	1.380781
C22	C23	1.379437
C23	H35	1.081573

Total SCF energy

	Value	Units
Total Energy	-2049.15055857	Eh
Nuclear Repulsion	2239.42728432	Eh
Electronic Energy	-4288.57784289	Eh
One Electron Energy	-7274.68217043	Eh
Two Electron Energy	2986.10432754	Eh
Potential Energy	-4092.72355547	Eh
Kinetic Energy	2043.57299690	Eh
Virial Ratio	2.00272932
Dispersion correction	-0.017131400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.51860	14.76249	0.24388
y	-19.63005	18.96531	-0.66475
z	-18.07503	18.33576	0.26074
μ [Debye]			1.91792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15055857	Eh
Final Single Point Energy	-2049.16768997
Nuclear Repulsion	2239.42728432	Eh
Dispersion correction	-0.017131400	Eh

Report data

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