Transfluthrin_CONF14_gas

Title:	Transfluthrin_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443526
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_CONF14_gas
Cl	-3.942281	1.401783	-1.279050
Cl	-6.300851	-0.066593	-0.499600
F	2.796006	2.339037	0.510653
F	2.527785	-1.624268	-2.003723
F	4.179204	-2.833486	-0.262833
F	4.418582	1.121089	2.250213
O	0.331231	0.291628	-1.588829
O	0.019915	1.183184	0.436485
C	-1.508540	-1.563424	0.758550
C	-1.457745	-0.522585	-0.350500
C	-2.437919	-0.391494	0.780631
C	-0.407780	-1.647226	1.787765
C	-2.049785	-2.913378	0.353600
C	-3.889256	-0.560020	0.548353
C	-0.321674	0.420359	-0.426097
C	-4.609527	0.161935	-0.299187
C	1.569191	0.986097	-1.700300
C	2.591186	0.379703	-0.777943
C	3.107492	1.065864	0.310105
C	2.981500	-0.940977	-0.955962
C	3.835454	-1.563229	-0.065313
C	3.960860	0.440963	1.203768
C	4.328317	-0.876143	1.025669
H	-1.837599	-0.857540	-1.308778
H	-2.184407	0.383083	1.500644
H	-0.059664	-0.672090	2.119978
H	-0.766338	-2.186504	2.666271
H	0.450039	-2.196464	1.394176
H	-2.466843	-3.436249	1.216749
H	-2.832965	-2.841186	-0.401365
H	-1.253216	-3.537047	-0.054188
H	-4.415149	-1.304097	1.135725
H	1.444625	2.049557	-1.499471
H	1.866494	0.870372	-2.741187
H	4.995764	-1.360645	1.725102

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	1.715393
Cl2	C16	1.718420
F3	C19	1.325976
F4	C20	1.330619
F5	C21	1.330688
F6	C22	1.329334
O7	C17	1.423818
O7	C15	1.339702
O8	C15	1.201096
C9	C13	1.509737
C9	C12	1.509297
C9	C11	1.495879
C9	C10	1.521814
C10	H24	1.083873
C10	C15	1.478349
C10	C11	1.502459
C11	H25	1.087500
C11	C14	1.479437
C12	H26	1.087401
C12	H27	1.091402
C12	H28	1.091984
C13	H30	1.090209
C13	H31	1.090769
C13	H29	1.091951
C14	C16	1.326022
C14	H32	1.084076
C17	C18	1.504304
C17	H34	1.088681
C17	H33	1.089402
C18	C19	1.386087
C18	C20	1.388608
C19	C22	1.384692
C20	C21	1.381916
C21	C23	1.380305
C22	C23	1.378953
C23	H35	1.081404

Total SCF energy

	Value	Units
Total Energy	-2049.14892755	Eh
Nuclear Repulsion	2293.55982752	Eh
Electronic Energy	-4342.70875507	Eh
One Electron Energy	-7383.61188147	Eh
Two Electron Energy	3040.90312640	Eh
Potential Energy	-4092.74202379	Eh
Kinetic Energy	2043.59309624	Eh
Virial Ratio	2.00271866
Dispersion correction	-0.019029687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.34844	5.61138	0.26293
y	-14.29476	13.50651	-0.78825
z	7.83750	-7.82688	0.01062
μ [Debye]			2.11228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.14892755	Eh
Final Single Point Energy	-2049.16795724
Nuclear Repulsion	2293.55982752	Eh
Dispersion correction	-0.019029687	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License