Transfluthrin_CONF4_gas

Title:	Transfluthrin_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443512
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_CONF4_gas
Cl	-2.967022	0.661307	2.480792
Cl	-4.987984	1.594971	0.647013
F	3.941882	-1.432153	0.345701
F	1.477891	1.748490	-2.083114
F	2.227170	3.652785	-0.337307
F	4.704516	0.475230	2.061875
O	0.823854	-1.076725	-1.945024
O	0.791585	-1.817405	0.163261
C	-2.148495	-2.642788	-0.516830
C	-1.257479	-1.541296	-1.048606
C	-2.163423	-1.299173	0.148284
C	-1.570666	-3.803389	0.256502
C	-3.293154	-3.051575	-1.414199
C	-3.276198	-0.353344	0.005056
C	0.205947	-1.513165	-0.840480
C	-3.680731	0.513074	0.925912
C	2.238067	-0.949419	-1.884103
C	2.681796	0.107463	-0.911070
C	3.505783	-0.190816	0.162712
C	2.262155	1.421725	-1.059220
C	2.648163	2.402938	-0.164960
C	3.902229	0.793499	1.050603
C	3.472176	2.094887	0.897925
H	-1.579113	-1.101393	-1.985735
H	-1.639665	-1.262413	1.096549
H	-0.796618	-3.505355	0.957787
H	-2.365343	-4.292897	0.821609
H	-1.142907	-4.545113	-0.420353
H	-4.135044	-3.413988	-0.822430
H	-3.655653	-2.242378	-2.046932
H	-2.979890	-3.859845	-2.076350
H	-3.814098	-0.337256	-0.934634
H	2.535439	-0.680043	-2.896936
H	2.699902	-1.906819	-1.643263
H	3.777822	2.861099	1.597076

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	1.717267
Cl2	C16	1.719650
F3	C19	1.328377
F4	C20	1.330490
F5	C21	1.330059
F6	C22	1.329523
O7	C15	1.338770
O7	C17	1.421238
O8	C15	1.201262
C9	C10	1.513268
C9	C12	1.509610
C9	C13	1.510835
C9	C11	1.499300
C10	C11	1.520495
C10	H24	1.084054
C10	C15	1.478419
C11	C14	1.467438
C11	H25	1.083919
C12	H26	1.086175
C12	H28	1.091451
C12	H27	1.091089
C13	H31	1.090816
C13	H30	1.089292
C13	H29	1.091014
C14	H32	1.082872
C14	C16	1.327518
C17	C18	1.503559
C17	H33	1.089415
C17	H34	1.089913
C18	C20	1.387563
C18	C19	1.385977
C19	C22	1.383617
C20	C21	1.382564
C21	C23	1.379716
C22	C23	1.379082
C23	H35	1.081348

Total SCF energy

	Value	Units
Total Energy	-2049.15137860	Eh
Nuclear Repulsion	2263.63078766	Eh
Electronic Energy	-4312.78216626	Eh
One Electron Energy	-7323.83545377	Eh
Two Electron Energy	3011.05328751	Eh
Potential Energy	-4092.74266269	Eh
Kinetic Energy	2043.59128409	Eh
Virial Ratio	2.00272075
Dispersion correction	-0.016894388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.12904	13.06021	-0.06883
y	-29.93989	29.36070	-0.57919
z	-12.32634	11.39793	-0.92841
μ [Debye]			2.78688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.1513786	Eh
Final Single Point Energy	-2049.16827299
Nuclear Repulsion	2263.63078766	Eh
Dispersion correction	-0.016894388	Eh

Report data

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