Transfluthrin_CONF68_gas

Title:	Transfluthrin_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407535
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_CONF68_gas
Cl	-5.444157	-0.295734	-1.638789
Cl	-5.760431	-2.453688	0.247992
F	3.417552	2.301098	0.874453
F	2.807979	-1.691550	-1.522150
F	5.154735	-2.604761	-0.587697
F	5.767368	1.383897	1.801480
O	0.730666	0.539192	-0.052392
O	-0.681098	1.612282	-1.408978
C	-2.531882	1.516550	1.123230
C	-1.512481	0.544761	0.562618
C	-2.955917	0.497585	0.106345
C	-2.527987	2.967555	0.707411
C	-2.904319	1.320129	2.573926
C	-3.786283	-0.663398	0.451662
C	-0.484019	0.969005	-0.413068
C	-4.850990	-1.074048	-0.226852
C	1.792415	0.883812	-0.939770
C	3.065959	0.340087	-0.369027
C	3.835201	1.093734	0.505083
C	3.524889	-0.924326	-0.706182
C	4.731067	-1.399359	-0.222480
C	5.042076	0.621575	0.988901
C	5.497903	-0.629466	0.627494
H	-1.187383	-0.227664	1.250742
H	-3.116817	0.900275	-0.887276
H	-2.337135	3.106166	-0.353179
H	-3.498634	3.412089	0.931796
H	-1.773134	3.527218	1.262692
H	-2.243698	1.903951	3.216219
H	-3.926625	1.656293	2.753625
H	-2.836638	0.282316	2.897927
H	-3.520557	-1.245355	1.325485
H	1.856834	1.966587	-1.054161
H	1.607837	0.469043	-1.931445
H	6.441625	-1.000825	1.003287

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	1.717902
Cl2	C16	1.719292
F3	C19	1.329884
F4	C20	1.329811
F5	C21	1.328861
F6	C22	1.329462
O7	C17	1.426013
O7	C15	1.338016
O8	C15	1.201866
C9	C12	1.509416
C9	C13	1.510566
C9	C10	1.515862
C9	C11	1.500717
C10	H24	1.084363
C10	C11	1.514569
C10	C15	1.479757
C11	H25	1.084127
C11	C14	1.468548
C12	H28	1.091496
C12	H26	1.086503
C12	H27	1.090924
C13	H29	1.090783
C13	H30	1.091058
C13	H31	1.089318
C14	H32	1.082982
C14	C16	1.327635
C17	H33	1.090705
C17	C18	1.497765
C17	H34	1.090652
C18	C20	1.386734
C18	C19	1.387006
C19	C22	1.383315
C20	C21	1.383651
C21	C23	1.379575
C22	C23	1.379673
C23	H35	1.081545

Total SCF energy

	Value	Units
Total Energy	-2049.15344685	Eh
Nuclear Repulsion	2155.86990762	Eh
Electronic Energy	-4205.02335447	Eh
One Electron Energy	-7107.80318859	Eh
Two Electron Energy	2902.77983413	Eh
Potential Energy	-4092.73235045	Eh
Kinetic Energy	2043.57890360	Eh
Virial Ratio	2.00272783
Dispersion correction	-0.015759267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.29889	14.95319	0.65430
y	17.95469	-17.80521	0.14948
z	11.01523	-10.15433	0.86090
μ [Debye]			2.77463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15344685	Eh
Final Single Point Energy	-2049.16920611
Nuclear Repulsion	2155.86990762	Eh
Dispersion correction	-0.015759267	Eh

Report data

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