Transfluthrin_CONF58_gas

Title:	Transfluthrin_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407542
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_CONF58_gas
Cl	-1.850677	-1.066444	1.791359
Cl	-4.564968	-0.528355	2.612143
F	3.689007	1.144696	-2.144744
F	1.522443	-0.949763	1.461890
F	2.922633	0.574212	3.177397
F	5.086510	2.653771	-0.429382
O	0.429965	-0.291219	-1.271730
O	-0.341428	-2.218204	-2.102274
C	-3.053195	-0.672405	-2.350909
C	-1.868708	-0.504065	-1.417625
C	-3.020162	-1.414300	-1.056585
C	-2.928336	-1.445549	-3.640604
C	-3.950083	0.537845	-2.462932
C	-3.908816	-1.067532	0.073967
C	-0.546623	-1.121208	-1.655414
C	-3.493723	-0.908119	1.323943
C	1.761804	-0.792573	-1.318193
C	2.572448	0.053711	-0.384514
C	3.488433	0.988695	-0.838482
C	2.393339	-0.062989	0.987034
C	3.114660	0.716975	1.870324
C	4.213402	1.770271	0.045380
C	4.030549	1.640638	1.405662
H	-1.828782	0.445234	-0.896613
H	-2.788384	-2.473550	-1.140803
H	-3.918911	-1.752887	-3.980325
H	-2.491127	-0.823121	-4.423258
H	-2.316155	-2.337724	-3.542295
H	-3.577320	1.220131	-3.228080
H	-4.961105	0.242516	-2.750459
H	-4.020801	1.096470	-1.529151
H	-4.970835	-0.964313	-0.116728
H	2.148000	-0.742911	-2.336433
H	1.792220	-1.839317	-1.011465
H	4.594368	2.250547	2.098212

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	1.715560
Cl2	C16	1.717919
F3	C19	1.330747
F4	C20	1.330532
F5	C21	1.328795
F6	C22	1.329770
O7	C17	1.423836
O7	C15	1.337841
O8	C15	1.202160
C9	C10	1.517355
C9	C13	1.510517
C9	C11	1.492238
C9	C12	1.508859
C10	H24	1.083613
C10	C11	1.511530
C10	C15	1.478282
C11	C14	1.479223
C11	H25	1.087577
C12	H26	1.091378
C12	H28	1.086465
C12	H27	1.091382
C13	H29	1.090834
C13	H30	1.091813
C13	H31	1.090417
C14	C16	1.326708
C14	H32	1.083929
C17	C18	1.498365
C17	H33	1.090150
C17	H34	1.091183
C18	C19	1.385392
C18	C20	1.388108
C19	C22	1.384794
C20	C21	1.381611
C21	C23	1.381274
C22	C23	1.378625
C23	H35	1.081437

Total SCF energy

	Value	Units
Total Energy	-2049.15049735	Eh
Nuclear Repulsion	2269.53329351	Eh
Electronic Energy	-4318.68379086	Eh
One Electron Energy	-7335.47659020	Eh
Two Electron Energy	3016.79279934	Eh
Potential Energy	-4092.73848248	Eh
Kinetic Energy	2043.58798513	Eh
Virial Ratio	2.00272193
Dispersion correction	-0.017525684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.43971	24.19072	-0.24899
y	-5.54116	6.02275	0.48159
z	-29.38663	28.99125	-0.39538
μ [Debye]			1.70556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15049735	Eh
Final Single Point Energy	-2049.16802304
Nuclear Repulsion	2269.53329351	Eh
Dispersion correction	-0.017525684	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License