Transfluthrin_CONF65_gas

Title:	Transfluthrin_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443501
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_CONF65_gas
Cl	-1.319345	1.732730	0.244386
Cl	-3.790744	2.921428	-0.657394
F	1.261895	0.377764	1.760965
F	3.737709	-1.706670	-1.648048
F	5.057499	0.584194	-2.082515
F	2.575620	2.675006	1.306837
O	0.366285	-1.806500	-0.166548
O	-0.555619	-2.196482	1.844513
C	-3.251526	-2.166030	0.272631
C	-1.915316	-1.499135	0.004146
C	-2.989173	-0.797833	0.806647
C	-3.366162	-3.316976	1.241936
C	-4.146668	-2.311563	-0.935052
C	-3.644317	0.405214	0.248018
C	-0.663307	-1.879705	0.691749
C	-3.002537	1.534993	-0.019469
C	1.688259	-1.986723	0.326937
C	2.466881	-0.726387	0.076023
C	2.192479	0.418071	0.812354
C	3.441074	-0.640946	-0.906193
C	4.125253	0.541231	-1.135295
C	2.868280	1.600602	0.580600
C	3.842473	1.669982	-0.395727
H	-1.775014	-1.145182	-1.010460
H	-2.784090	-0.749975	1.873507
H	-3.050434	-4.250465	0.772998
H	-2.770876	-3.176087	2.139598
H	-4.407981	-3.436828	1.544103
H	-3.916391	-3.233107	-1.471446
H	-5.194765	-2.360834	-0.632930
H	-4.042034	-1.485704	-1.639335
H	-4.712406	0.380501	0.065312
H	2.130310	-2.826008	-0.207053
H	1.679554	-2.232054	1.389191
H	4.373780	2.594110	-0.577896

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	1.715184
Cl2	C16	1.717679
F3	C19	1.329464
F4	C20	1.331957
F5	C21	1.329720
F6	C22	1.329441
O7	C17	1.422541
O7	C15	1.342420
O8	C15	1.200337
C9	C10	1.517330
C9	C13	1.510284
C9	C12	1.509096
C9	C11	1.491967
C10	H24	1.083694
C10	C11	1.512945
C10	C15	1.478228
C11	H25	1.087446
C11	C14	1.479392
C12	H26	1.091324
C12	H27	1.086284
C12	H28	1.091355
C13	H29	1.090866
C13	H30	1.091885
C13	H31	1.090415
C14	H32	1.083885
C14	C16	1.326586
C17	H34	1.090251
C17	C18	1.502550
C17	H33	1.088556
C18	C20	1.386038
C18	C19	1.388259
C19	C22	1.381592
C20	C21	1.384966
C21	C23	1.378769
C22	C23	1.380971
C23	H35	1.081427

Total SCF energy

	Value	Units
Total Energy	-2049.14869872	Eh
Nuclear Repulsion	2318.60159821	Eh
Electronic Energy	-4367.75029693	Eh
One Electron Energy	-7433.73392795	Eh
Two Electron Energy	3065.98363102	Eh
Potential Energy	-4092.73204233	Eh
Kinetic Energy	2043.58334360	Eh
Virial Ratio	2.00272333
Dispersion correction	-0.018462742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.84383	27.50864	-0.33518
y	-28.73440	28.29489	-0.43951
z	3.01069	-3.41632	-0.40563
μ [Debye]			1.74266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.14869872	Eh
Final Single Point Energy	-2049.16716147
Nuclear Repulsion	2318.60159821	Eh
Dispersion correction	-0.018462742	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License