Transfluthrin_CONF7_gas

Title:	Transfluthrin_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403391
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_CONF7_gas
Cl	-1.466823	1.501619	0.660599
Cl	-4.333973	1.845803	0.593363
F	4.088083	-1.244926	-0.248594
F	0.901255	1.943645	-1.579442
F	1.339978	3.317387	0.687228
F	4.562829	0.159759	1.979715
O	0.705272	-0.842600	-2.174931
O	0.923610	-2.003923	-0.277963
C	-2.080766	-2.736585	-0.653961
C	-1.252258	-1.587308	-1.191352
C	-2.013592	-1.465614	0.120610
C	-1.428447	-3.968777	-0.075818
C	-3.332999	-3.042750	-1.441360
C	-3.150404	-0.527071	0.214777
C	0.222981	-1.537497	-1.135690
C	-3.003750	0.769024	0.457159
C	2.094171	-0.537240	-2.155836
C	2.459100	0.296295	-0.957656
C	3.404509	-0.125314	-0.036622
C	1.792497	1.486340	-0.703839
C	2.029318	2.203019	0.454269
C	3.656718	0.602917	1.112073
C	2.964758	1.767604	1.370751
H	-1.683386	-1.058020	-2.032940
H	-1.371067	-1.493213	0.996627
H	-2.152570	-4.507202	0.538135
H	-1.102458	-4.643685	-0.868753
H	-0.566044	-3.741527	0.544056
H	-3.771291	-2.157301	-1.902635
H	-3.113635	-3.750939	-2.241420
H	-4.091423	-3.496349	-0.800008
H	-4.159607	-0.903509	0.099508
H	2.270968	0.012307	-3.079474
H	2.692686	-1.447459	-2.186240
H	3.152369	2.331150	2.274438

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	1.714709
Cl2	C16	1.716828
F3	C19	1.328810
F4	C20	1.330459
F5	C21	1.330893
F6	C22	1.330499
O7	C15	1.339966
O7	C17	1.422199
O8	C15	1.201720
C9	C10	1.515273
C9	C12	1.509327
C9	C13	1.510570
C9	C11	1.489913
C10	C11	1.521737
C10	H24	1.083645
C10	C15	1.477129
C11	C14	1.477184
C11	H25	1.086741
C12	H28	1.086106
C12	H26	1.091418
C12	H27	1.091107
C13	H31	1.091921
C13	H30	1.090756
C13	H29	1.090364
C14	C16	1.326695
C14	H32	1.083274
C17	H33	1.089204
C17	H34	1.089790
C17	C18	1.504523
C18	C20	1.387440
C18	C19	1.385589
C19	C22	1.383268
C20	C21	1.382363
C21	C23	1.380063
C22	C23	1.379209
C23	H35	1.081403

Total SCF energy

	Value	Units
Total Energy	-2049.14796852	Eh
Nuclear Repulsion	2376.68037354	Eh
Electronic Energy	-4425.82834205	Eh
One Electron Energy	-7550.13188409	Eh
Two Electron Energy	3124.30354204	Eh
Potential Energy	-4092.74282328	Eh
Kinetic Energy	2043.59485476	Eh
Virial Ratio	2.00271733
Dispersion correction	-0.019473369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.86851	15.44030	-0.42820
y	-32.07264	31.57562	-0.49703
z	-10.05137	9.47475	-0.57662
μ [Debye]			2.22010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.14796852	Eh
Final Single Point Energy	-2049.16744189
Nuclear Repulsion	2376.68037354	Eh
Dispersion correction	-0.019473369	Eh

Report data

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