Transfluthrin_CONF69_gas

Title:	Transfluthrin_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403392
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_CONF69_gas
Cl	-1.602878	1.863822	0.302391
Cl	-4.113915	2.861448	-0.717496
F	1.121582	0.703616	1.385538
F	4.053199	-2.043343	-1.051467
F	5.536679	0.099582	-1.670001
F	2.587238	2.852125	0.727386
O	0.403105	-1.712607	-0.052193
O	-0.663935	-2.059738	1.891693
C	-3.196493	-2.185590	0.059690
C	-1.891932	-1.414866	-0.055981
C	-3.079841	-0.830860	0.673254
C	-3.311770	-3.388572	0.962789
C	-3.972161	-2.327836	-1.228416
C	-3.793342	0.337256	0.111446
C	-0.688013	-1.766505	0.727688
C	-3.240482	1.528134	-0.075842
C	1.679300	-1.896699	0.548460
C	2.543518	-0.724112	0.184080
C	2.199494	0.546660	0.622690
C	3.678914	-0.847570	-0.599965
C	4.446965	0.258568	-0.925109
C	2.955928	1.652818	0.289272
C	4.089449	1.516097	-0.487506
H	-1.683052	-1.010267	-1.039318
H	-2.972253	-0.820021	1.755307
H	-4.363765	-3.583329	1.178775
H	-2.906214	-4.278229	0.477926
H	-2.795941	-3.257978	1.910227
H	-5.037528	-2.452813	-1.024046
H	-3.858651	-1.464873	-1.885007
H	-3.638308	-3.207934	-1.779612
H	-4.842102	0.229037	-0.140148
H	2.104415	-2.825417	0.170582
H	1.590942	-1.987561	1.631810
H	4.687406	2.379188	-0.746339

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	1.713912
Cl2	C16	1.718235
F3	C19	1.329837
F4	C20	1.331847
F5	C21	1.329518
F6	C22	1.328990
O7	C17	1.422444
O7	C15	1.342258
O8	C15	1.200614
C9	C13	1.510335
C9	C12	1.508656
C9	C10	1.519630
C9	C11	1.491765
C10	C11	1.511282
C10	H24	1.083643
C10	C15	1.478921
C11	H25	1.087443
C11	C14	1.479597
C12	H27	1.091356
C12	H28	1.086634
C12	H26	1.091455
C13	H30	1.090276
C13	H31	1.090801
C13	H29	1.091968
C14	C16	1.326243
C14	H32	1.083932
C17	C18	1.501534
C17	H34	1.090738
C17	H33	1.089051
C18	C19	1.387657
C18	C20	1.385313
C19	C22	1.380922
C20	C21	1.385338
C21	C23	1.378656
C22	C23	1.380922
C23	H35	1.081422

Total SCF energy

	Value	Units
Total Energy	-2049.14934450	Eh
Nuclear Repulsion	2298.85517767	Eh
Electronic Energy	-4348.00452217	Eh
One Electron Energy	-7394.23190545	Eh
Two Electron Energy	3046.22738329	Eh
Potential Energy	-4092.73801518	Eh
Kinetic Energy	2043.58867069	Eh
Virial Ratio	2.00272103
Dispersion correction	-0.018045105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.93973	26.70920	-0.23053
y	-28.80383	28.30793	-0.49590
z	1.45062	-1.90861	-0.45800
μ [Debye]			1.81311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.1493445	Eh
Final Single Point Energy	-2049.1673896
Nuclear Repulsion	2298.85517767	Eh
Dispersion correction	-0.018045105	Eh

Report data

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