Transfluthrin_CONF13_gas

Title:	Transfluthrin_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406313
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_CONF13_gas
Cl	-1.429903	1.355701	0.761545
Cl	-4.291942	1.692696	0.950090
F	4.046121	-1.196066	-0.241765
F	0.854664	1.987266	-1.575712
F	1.283279	3.357750	0.694211
F	4.505788	0.202584	1.993529
O	0.672414	-0.788512	-2.181927
O	0.905239	-2.024202	-0.334243
C	-2.104963	-2.751878	-0.783376
C	-1.278907	-1.549191	-1.195936
C	-2.012939	-1.581224	0.133275
C	-1.445240	-4.046395	-0.374842
C	-3.375814	-2.954325	-1.574342
C	-3.143187	-0.656316	0.362600
C	0.197589	-1.516913	-1.162548
C	-2.979105	0.627752	0.653091
C	2.061099	-0.483620	-2.159379
C	2.416591	0.343132	-0.953736
C	3.357888	-0.079641	-0.029176
C	1.744383	1.530117	-0.698458
C	1.975135	2.244899	0.461972
C	3.602736	0.646073	1.123053
C	2.907483	1.808707	1.381458
H	-1.720718	-0.926862	-1.965202
H	-1.353789	-1.713778	0.987377
H	-1.149269	-4.624598	-1.251584
H	-0.562277	-3.896147	0.240075
H	-2.152616	-4.651100	0.195364
H	-3.818206	-2.016390	-1.911134
H	-3.179302	-3.559288	-2.460363
H	-4.122500	-3.480376	-0.976044
H	-4.156964	-1.035697	0.316300
H	2.240049	0.072812	-3.078468
H	2.661626	-1.392295	-2.193300
H	3.089729	2.370633	2.287242

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	1.715138
Cl2	C16	1.716349
F3	C19	1.328632
F4	C20	1.330473
F5	C21	1.330803
F6	C22	1.330381
O7	C15	1.339836
O7	C17	1.421940
O8	C15	1.201749
C9	C12	1.509274
C9	C13	1.510521
C9	C11	1.489681
C9	C10	1.516255
C10	H24	1.083633
C10	C11	1.518760
C10	C15	1.477226
C11	H25	1.086986
C11	C14	1.478345
C12	H27	1.086426
C12	H28	1.091414
C12	H26	1.091143
C13	H31	1.091893
C13	H30	1.090702
C13	H29	1.090349
C14	C16	1.326702
C14	H32	1.083429
C17	H33	1.089203
C17	H34	1.089713
C17	C18	1.504483
C18	C20	1.387791
C18	C19	1.385492
C19	C22	1.383562
C20	C21	1.382302
C21	C23	1.380214
C22	C23	1.379082
C23	H35	1.081397

Total SCF energy

	Value	Units
Total Energy	-2049.14817789	Eh
Nuclear Repulsion	2379.62743437	Eh
Electronic Energy	-4428.77561226	Eh
One Electron Energy	-7556.01856244	Eh
Two Electron Energy	3127.24295018	Eh
Potential Energy	-4092.74291254	Eh
Kinetic Energy	2043.59473465	Eh
Virial Ratio	2.00271749
Dispersion correction	-0.019585822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.99771	15.55177	-0.44593
y	-31.73987	31.27220	-0.46767
z	-11.93808	11.34162	-0.59646
μ [Debye]			2.23525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.14817789	Eh
Final Single Point Energy	-2049.16776371
Nuclear Repulsion	2379.62743437	Eh
Dispersion correction	-0.019585822	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License