Transfluthrin_CONF53_gas

Title:	Transfluthrin_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443509
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_CONF53_gas
Cl	-0.837651	1.682206	-0.439002
Cl	-3.420144	2.971806	-0.571258
F	1.186080	-0.096753	2.362608
F	3.412816	-1.454447	-1.549911
F	4.335532	1.034262	-1.883611
F	2.172384	2.389899	2.048408
O	0.232095	-2.123769	0.450855
O	0.450524	-2.017673	-1.770150
C	-2.813652	-2.220420	-0.064762
C	-1.674319	-1.584026	-0.837985
C	-2.346587	-0.853235	0.306454
C	-2.574010	-3.357902	0.898287
C	-4.101518	-2.366734	-0.841476
C	-3.121374	0.374872	0.026213
C	-0.240002	-1.940504	-0.792313
C	-2.541392	1.526502	-0.286253
C	1.646004	-2.199580	0.590858
C	2.258177	-0.837948	0.408361
C	1.960561	0.172545	1.313353
C	3.073939	-0.524308	-0.668186
C	3.564780	0.760755	-0.835370
C	2.460766	1.450380	1.153054
C	3.261363	1.754715	0.070067
H	-1.946683	-1.249732	-1.832529
H	-1.750204	-0.800120	1.213288
H	-3.431712	-3.459045	1.565500
H	-2.461046	-4.302012	0.362989
H	-1.692145	-3.213591	1.516246
H	-4.105348	-3.304635	-1.398440
H	-4.960091	-2.380954	-0.167203
H	-4.254535	-1.560578	-1.559384
H	-4.201788	0.356564	0.105980
H	2.075740	-2.920392	-0.102980
H	1.813019	-2.562076	1.603854
H	3.648660	2.755788	-0.062327

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	1.717646
Cl2	C16	1.715324
F3	C19	1.331645
F4	C20	1.325683
F5	C21	1.329539
F6	C22	1.329481
O7	C17	1.422845
O7	C15	1.342359
O8	C15	1.199561
C9	C10	1.516889
C9	C13	1.511056
C9	C12	1.509555
C9	C11	1.491692
C10	H24	1.083998
C10	C11	1.515170
C10	C15	1.478657
C11	C14	1.478877
C11	H25	1.086665
C12	H27	1.091168
C12	H28	1.086455
C12	H26	1.091355
C13	H30	1.091785
C13	H29	1.090817
C13	H31	1.090272
C14	H32	1.083509
C14	C16	1.326750
C17	C18	1.504029
C17	H34	1.088788
C17	H33	1.088877
C18	C20	1.386647
C18	C19	1.388770
C19	C22	1.381580
C20	C21	1.385735
C21	C23	1.378345
C22	C23	1.380738
C23	H35	1.081515

Total SCF energy

	Value	Units
Total Energy	-2049.14613490	Eh
Nuclear Repulsion	2387.00506117	Eh
Electronic Energy	-4436.15119607	Eh
One Electron Energy	-7570.56503818	Eh
Two Electron Energy	3134.41384210	Eh
Potential Energy	-4092.73359721	Eh
Kinetic Energy	2043.58746230	Eh
Virial Ratio	2.00272006
Dispersion correction	-0.020295606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.98278	24.30093	-0.68184
y	-29.19529	28.59052	-0.60477
z	2.01852	-1.21438	0.80414
μ [Debye]			3.08941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.1461349	Eh
Final Single Point Energy	-2049.16643051
Nuclear Repulsion	2387.00506117	Eh
Dispersion correction	-0.020295606	Eh

Report data

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