Transfluthrin_CONF8_gas

Title:	Transfluthrin_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464835
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF8_gas
Cl	-2.988685	0.678903	2.504330
Cl	-4.954106	1.663682	0.636873
F	3.944953	-1.454044	0.380456
F	1.562759	1.733650	-2.120307
F	2.331105	3.651369	-0.394303
F	4.720936	0.464004	2.079969
O	0.850571	-1.082306	-1.930332
O	0.804304	-1.799945	0.185821
C	-2.143893	-2.597250	-0.494454
C	-1.238705	-1.510826	-1.033194
C	-2.143934	-1.247824	0.159270
C	-1.581735	-3.758261	0.289712
C	-3.292862	-2.998705	-1.389626
C	-3.245261	-0.290426	0.004960
C	0.224850	-1.499360	-0.822589
C	-3.664948	0.564152	0.930082
C	2.266603	-0.975202	-1.868277
C	2.723367	0.089108	-0.909428
C	3.531841	-0.208044	0.176604
C	2.330091	1.408664	-1.082803
C	2.725919	2.396098	-0.199479
C	3.936731	0.781839	1.054451
C	3.532589	2.088578	0.876922
H	-1.552995	-1.075314	-1.974876
H	-1.622751	-1.210021	1.108943
H	-1.165081	-4.512419	-0.380430
H	-0.802846	-3.464184	0.987490
H	-2.382810	-4.231125	0.860190
H	-2.988746	-3.814015	-2.047604
H	-4.138401	-3.348631	-0.795427
H	-3.647019	-2.188752	-2.026143
H	-3.760059	-0.254243	-0.947063
H	2.570188	-0.725581	-2.884098
H	2.713198	-1.935570	-1.611830
H	3.844948	2.860220	1.567192

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	1.717194
Cl2	C16	1.719554
F3	C19	1.328433
F4	C20	1.330725
F5	C21	1.330240
F6	C22	1.329543
O7	C15	1.338863
O7	C17	1.421432
O8	C15	1.201253
C9	C10	1.513249
C9	C12	1.509597
C9	C13	1.510837
C9	C11	1.499435
C10	C11	1.520059
C10	H24	1.084073
C10	C15	1.478675
C11	C14	1.467428
C11	H25	1.083946
C12	H27	1.086298
C12	H26	1.091533
C12	H28	1.091223
C13	H29	1.090941
C13	H31	1.089314
C13	H30	1.091081
C14	H32	1.082901
C14	C16	1.327513
C17	C18	1.503589
C17	H33	1.089205
C17	H34	1.089733
C18	C20	1.387787
C18	C19	1.386144
C19	C22	1.383626
C20	C21	1.382739
C21	C23	1.379828
C22	C23	1.379280
C23	H35	1.081421

Total SCF energy

	Value	Units
Total Energy	-2049.15145153	Eh
Nuclear Repulsion	2261.60511189	Eh
Electronic Energy	-4310.75656342	Eh
One Electron Energy	-7319.77836709	Eh
Two Electron Energy	3009.02180367	Eh
Potential Energy	-4092.73822144	Eh
Kinetic Energy	2043.58676991	Eh
Virial Ratio	2.00272300
Dispersion correction	-0.016879166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.32238	13.25827	-0.06411
y	-29.72284	29.14342	-0.57942
z	-12.12847	11.20274	-0.92572
μ [Debye]			2.78069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15145153	Eh
Final Single Point Energy	-2049.1683307
Nuclear Repulsion	2261.60511189	Eh
Dispersion correction	-0.016879166	Eh

Report data

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