Transfluthrin_CONF1_gas

Title:	Transfluthrin_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443528
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_CONF1_gas
Cl	-4.479096	1.605145	1.471272
Cl	-6.371111	0.412986	-0.349562
F	3.306416	2.560195	-0.524845
F	2.496008	-2.030345	-1.160495
F	4.075231	-2.591768	0.929836
F	4.923228	1.983648	1.530077
O	0.690718	-0.053385	-1.983088
O	0.226613	1.068144	-0.107885
C	-1.576732	-1.558416	0.183242
C	-1.310350	-0.572696	-0.936133
C	-2.381104	-0.290297	0.089708
C	-0.598513	-1.691036	1.325264
C	-2.193073	-2.876496	-0.219301
C	-3.790794	-0.284377	-0.320321
C	-0.081432	0.253509	-0.933902
C	-4.743095	0.479575	0.201299
C	1.950876	0.595066	-2.062840
C	2.852150	0.280977	-0.898199
C	3.485145	1.287005	-0.184387
C	3.078392	-1.029264	-0.502539
C	3.895030	-1.322341	0.574043
C	4.319643	0.993126	0.879512
C	4.526059	-0.313057	1.271670
H	-1.629667	-0.899806	-1.919774
H	-2.107765	0.468606	0.813554
H	0.241425	-2.328206	1.040812
H	-0.199708	-0.734935	1.656868
H	-1.090659	-2.157173	2.180182
H	-2.789997	-3.285772	0.597299
H	-2.837452	-2.800606	-1.094209
H	-1.411866	-3.600138	-0.456243
H	-4.095131	-0.950039	-1.118494
H	1.820864	1.672983	-2.158817
H	2.392892	0.228239	-2.989041
H	5.172535	-0.540999	2.108004

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	1.717392
Cl2	C16	1.719976
F3	C19	1.329988
F4	C20	1.332006
F5	C21	1.330604
F6	C22	1.329919
O7	C15	1.338354
O7	C17	1.419453
O8	C15	1.200344
C9	C12	1.509541
C9	C13	1.509719
C9	C11	1.504622
C9	C10	1.515125
C10	C15	1.480831
C10	H24	1.084672
C10	C11	1.509508
C11	C14	1.468123
C11	H25	1.083790
C12	H28	1.091044
C12	H27	1.087720
C12	H26	1.091968
C13	H31	1.090910
C13	H30	1.089242
C13	H29	1.091174
C14	C16	1.327625
C14	H32	1.082962
C17	H34	1.089857
C17	C18	1.505767
C17	H33	1.089963
C18	C19	1.386471
C18	C20	1.387250
C19	C22	1.383703
C20	C21	1.382686
C21	C23	1.379687
C22	C23	1.379315
C23	H35	1.081362

Total SCF energy

	Value	Units
Total Energy	-2049.15067098	Eh
Nuclear Repulsion	2251.45676678	Eh
Electronic Energy	-4300.60743776	Eh
One Electron Energy	-7299.29271132	Eh
Two Electron Energy	2998.68527356	Eh
Potential Energy	-4092.73028125	Eh
Kinetic Energy	2043.57961027	Eh
Virial Ratio	2.00272613
Dispersion correction	-0.018005842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.18641	5.66906	0.48265
y	-16.60768	15.69963	-0.90806
z	-3.52791	2.96586	-0.56205
μ [Debye]			2.97881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15067098	Eh
Final Single Point Energy	-2049.16867682
Nuclear Repulsion	2251.45676678	Eh
Dispersion correction	-0.018005842	Eh

Report data

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