Transfluthrin_CONF82_gas

Title:	Transfluthrin_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403385
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_CONF82_gas
Cl	-3.204354	0.588534	2.216065
Cl	-5.653404	1.441794	0.946666
F	2.601478	2.491364	-0.643181
F	2.518079	-2.209232	-0.631687
F	4.087139	-2.228455	1.545173
F	4.173741	2.465639	1.521639
O	0.343852	-0.121613	-1.539650
O	-0.255316	-0.185345	-3.688871
C	-2.265828	-1.794670	-1.191022
C	-1.911720	-0.602728	-2.055786
C	-2.379136	-0.401690	-0.633747
C	-1.194697	-2.698395	-0.631340
C	-3.520959	-2.542309	-1.574087
C	-3.684468	0.236982	-0.403732
C	-0.543306	-0.287443	-2.527868
C	-4.116812	0.693978	0.764819
C	1.687718	0.128770	-1.943643
C	2.533772	0.138943	-0.707428
C	2.959271	1.321296	-0.121521
C	2.920033	-1.052515	-0.109720
C	3.724895	-1.065171	1.013584
C	3.769077	1.311540	1.001528
C	4.156348	0.119371	1.577337
H	-2.638110	-0.389732	-2.832823
H	-1.607510	-0.138581	0.080413
H	-0.859657	-3.415968	-1.382561
H	-0.323077	-2.159994	-0.270164
H	-1.599708	-3.265594	0.208245
H	-4.276229	-1.904146	-2.031048
H	-3.287244	-3.332825	-2.288655
H	-3.971497	-3.007654	-0.696198
H	-4.354512	0.353344	-1.246931
H	1.754427	1.080388	-2.471164
H	2.029438	-0.645034	-2.633382
H	4.787404	0.112673	2.455657

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	1.717502
Cl2	C16	1.718549
F3	C19	1.330114
F4	C20	1.331169
F5	C21	1.329300
F6	C22	1.328989
O7	C15	1.338329
O7	C17	1.425440
O8	C15	1.200537
C9	C10	1.514574
C9	C12	1.509067
C9	C13	1.510317
C9	C11	1.504589
C10	C15	1.481493
C10	H24	1.084802
C10	C11	1.510327
C11	H25	1.083816
C11	C14	1.471292
C12	H28	1.091170
C12	H26	1.091557
C12	H27	1.086299
C13	H30	1.090938
C13	H29	1.089265
C13	H31	1.090972
C14	H32	1.083274
C14	C16	1.327132
C17	C18	1.498045
C17	H33	1.090094
C17	H34	1.091460
C18	C19	1.386469
C18	C20	1.387813
C19	C22	1.384601
C20	C21	1.381946
C21	C23	1.380981
C22	C23	1.379421
C23	H35	1.081537

Total SCF energy

	Value	Units
Total Energy	-2049.15032116	Eh
Nuclear Repulsion	2235.22901291	Eh
Electronic Energy	-4284.37933407	Eh
One Electron Energy	-7266.28474756	Eh
Two Electron Energy	2981.90541349	Eh
Potential Energy	-4092.72458846	Eh
Kinetic Energy	2043.57426730	Eh
Virial Ratio	2.00272858
Dispersion correction	-0.017254868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.34316	13.61936	0.27620
y	-18.65437	18.08970	-0.56466
z	-17.73609	18.01339	0.27730
μ [Debye]			1.74632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15032116	Eh
Final Single Point Energy	-2049.16757603
Nuclear Repulsion	2235.22901291	Eh
Dispersion correction	-0.017254868	Eh

Report data

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