Transfluthrin_CONF31_gas

Title:	Transfluthrin_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464809
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_CONF31_gas
Cl	-4.050448	1.506303	1.930237
Cl	-4.383975	3.051300	-0.482356
F	1.211821	0.702246	0.803939
F	4.609141	-2.211606	-0.638496
F	6.223574	-0.110896	-1.055077
F	2.820372	2.800735	0.335251
O	0.730171	-1.734626	-0.427837
O	-0.546232	-2.144534	1.371458
C	-2.902286	-1.938121	-0.672695
C	-1.534884	-1.290415	-0.630335
C	-2.727293	-0.633443	0.044370
C	-3.209576	-3.162669	0.154685
C	-3.580166	-1.958436	-2.023035
C	-3.241245	0.635043	-0.485505
C	-0.436713	-1.775225	0.234498
C	-3.813442	1.594657	0.231695
C	1.927563	-1.966655	0.303062
C	2.857398	-0.808828	0.073015
C	2.434965	0.489759	0.325878
C	4.150546	-0.984702	-0.393898
C	4.988235	0.096999	-0.609021
C	3.264721	1.570988	0.097370
C	4.550227	1.382017	-0.370187
H	-1.205621	-0.848228	-1.563675
H	-2.718957	-0.714720	1.125103
H	-2.781837	-3.121508	1.152319
H	-4.290598	-3.268390	0.257998
H	-2.835425	-4.063101	-0.335384
H	-3.293982	-1.124416	-2.662968
H	-3.328785	-2.875329	-2.557967
H	-4.664617	-1.927647	-1.906077
H	-3.149459	0.821070	-1.548290
H	2.371227	-2.895238	-0.052792
H	1.716851	-2.086094	1.366945
H	5.202521	2.226950	-0.542725

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	1.717272
Cl2	C16	1.719647
F3	C19	1.330329
F4	C20	1.332453
F5	C21	1.329755
F6	C22	1.329026
O7	C15	1.342369
O7	C17	1.421900
O8	C15	1.200442
C9	C10	1.513640
C9	C13	1.511076
C9	C12	1.509471
C9	C11	1.498996
C10	H24	1.084005
C10	C11	1.519434
C10	C15	1.479512
C11	H25	1.083817
C11	C14	1.467641
C12	H28	1.091299
C12	H26	1.086245
C12	H27	1.091082
C13	H30	1.090888
C13	H31	1.091174
C13	H29	1.089498
C14	H32	1.082840
C14	C16	1.327646
C17	C18	1.502690
C17	H34	1.091106
C17	H33	1.088915
C18	C19	1.388783
C18	C20	1.386063
C19	C22	1.381943
C20	C21	1.384947
C21	C23	1.378464
C22	C23	1.380886
C23	H35	1.081281

Total SCF energy

	Value	Units
Total Energy	-2049.15073775	Eh
Nuclear Repulsion	2218.76320426	Eh
Electronic Energy	-4267.91394201	Eh
One Electron Energy	-7233.81905368	Eh
Two Electron Energy	2965.90511167	Eh
Potential Energy	-4092.72079338	Eh
Kinetic Energy	2043.57005563	Eh
Virial Ratio	2.00273085
Dispersion correction	-0.016332819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.25416	20.50770	0.25354
y	-25.87428	25.43012	-0.44416
z	-8.28527	7.45034	-0.83492
μ [Debye]			2.48870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15073775	Eh
Final Single Point Energy	-2049.16707057
Nuclear Repulsion	2218.76320426	Eh
Dispersion correction	-0.016332819	Eh

Report data

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