Transfluthrin_CONF83_gas

Title:	Transfluthrin_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407526
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_CONF83_gas
Cl	-2.736560	2.214676	0.827800
Cl	-5.342593	1.925217	-0.374509
F	2.877489	-2.090205	1.054642
F	2.254255	1.312110	-2.127275
F	3.635863	3.010632	-0.577338
F	4.268995	-0.388259	2.594859
O	0.388324	-1.261475	-0.966909
O	-0.237786	-2.859173	-2.395104
C	-2.230553	-2.137528	0.484914
C	-1.876482	-1.914553	-0.970400
C	-2.281832	-0.750201	-0.094093
C	-1.160967	-2.434124	1.508409
C	-3.515733	-2.885300	0.749854
C	-3.550473	-0.059356	-0.360619
C	-0.511626	-2.077438	-1.527096
C	-3.830963	1.190739	-0.013302
C	1.734477	-1.381793	-1.420343
C	2.543836	-0.438328	-0.584186
C	3.064800	-0.839844	0.636911
C	2.745990	0.878406	-0.970708
C	3.460289	1.756185	-0.174340
C	3.780620	0.034914	1.433487
C	3.981996	1.340341	1.033203
H	-2.622136	-2.276716	-1.669750
H	-1.471007	-0.104133	0.218967
H	-0.257226	-1.846860	1.368573
H	-1.540578	-2.216542	2.507850
H	-0.884152	-3.489678	1.484148
H	-3.951573	-2.572271	1.699746
H	-4.267485	-2.733885	-0.023705
H	-3.323606	-3.957562	0.807494
H	-4.328490	-0.599152	-0.886515
H	1.803575	-1.130185	-2.479017
H	2.088118	-2.407427	-1.308058
H	4.539136	2.027028	1.655851

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	1.718609
Cl2	C16	1.718998
F3	C19	1.331536
F4	C20	1.329492
F5	C21	1.329237
F6	C22	1.329049
O7	C15	1.337728
O7	C17	1.425555
O8	C15	1.199807
C9	C11	1.504179
C9	C10	1.514273
C9	C13	1.510312
C9	C12	1.509810
C10	C15	1.482995
C10	C11	1.512593
C10	H24	1.084552
C11	H25	1.082981
C11	C14	1.468929
C12	H28	1.091517
C12	H27	1.091022
C12	H26	1.086821
C13	H31	1.090862
C13	H30	1.089243
C13	H29	1.090981
C14	H32	1.083170
C14	C16	1.327419
C17	C18	1.498114
C17	H33	1.090354
C17	H34	1.090686
C18	C20	1.387103
C18	C19	1.386974
C19	C22	1.382799
C20	C21	1.383807
C21	C23	1.379589
C22	C23	1.380188
C23	H35	1.081496

Total SCF energy

	Value	Units
Total Energy	-2049.15037948	Eh
Nuclear Repulsion	2249.08886257	Eh
Electronic Energy	-4298.23924206	Eh
One Electron Energy	-7294.01110562	Eh
Two Electron Energy	2995.77186356	Eh
Potential Energy	-4092.72711859	Eh
Kinetic Energy	2043.57673911	Eh
Virial Ratio	2.00272739
Dispersion correction	-0.017187900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.27355	14.48020	0.20664
y	-27.02196	26.79757	-0.22439
z	1.89173	-1.25667	0.63506
μ [Debye]			1.79075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15037948	Eh
Final Single Point Energy	-2049.16756738
Nuclear Repulsion	2249.08886257	Eh
Dispersion correction	-0.017187900	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License