Halfenprox_CONF369_gas

Title:	Halfenprox_CONF369_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460242
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF369_gas
Br	2.332012	-4.092431	-0.106718
F	3.998489	-2.056787	0.459765
F	2.918343	-1.818786	-1.385490
O	-3.700544	0.954782	0.194245
O	1.958010	-1.430202	0.585740
O	0.626648	2.988873	1.681607
C	-3.561515	-1.200823	-0.820060
C	-4.006303	0.255472	-0.976672
C	-2.090756	-1.250658	-0.422369
C	-3.741312	-1.903025	-2.171461
C	-4.467857	-1.881131	0.207108
C	-1.641787	-1.972688	0.676998
C	-1.134368	-0.571081	-1.177440
C	-3.993896	2.321608	0.168071
C	-0.294374	-2.041665	0.997722
C	0.214493	-0.614105	-0.868317
C	0.623794	-1.373814	0.214088
C	-2.948971	3.099889	0.922111
C	-1.639208	2.642576	0.978716
C	-3.276787	4.316648	1.511059
C	-0.666850	3.420471	1.591536
C	-2.300633	5.075762	2.135690
C	-0.985708	4.638141	2.171095
C	2.806895	-2.192254	-0.105802
C	1.316730	2.662170	0.555151
C	2.425629	1.842299	0.725920
C	0.990808	3.141581	-0.709148
C	3.209627	1.509371	-0.365250
C	1.780452	2.790111	-1.794534
C	2.890632	1.974696	-1.633595
H	-3.510812	0.717878	-1.844368
H	-5.086127	0.273530	-1.191561
H	-3.461005	-2.953834	-2.097682
H	-4.782111	-1.858371	-2.499738
H	-3.125365	-1.455213	-2.952245
H	-4.239737	-2.943302	0.305018
H	-5.508404	-1.808405	-0.113333
H	-4.392635	-1.420417	1.191528
H	-2.340092	-2.499009	1.311107
H	-1.436405	0.023233	-2.031002
H	-4.017265	2.694862	-0.866993
H	-4.989585	2.518838	0.588044
H	0.037415	-2.609951	1.856186
H	0.925546	-0.043153	-1.449857
H	-1.375070	1.681904	0.553914
H	-4.300662	4.670289	1.488145
H	-2.562840	6.018607	2.597128
H	-0.213301	5.224537	2.650573
H	2.665448	1.470819	1.713189
H	0.137213	3.790562	-0.851781
H	4.071197	0.871211	-0.221968
H	1.524600	3.169680	-2.775338
H	3.503069	1.708405	-2.484182

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C24	1.958619
F2	C24	1.325939
F3	C24	1.337722
O4	C8	1.397702
O4	C14	1.398197
O5	C24	1.334001
O5	C17	1.386159
O6	C25	1.360827
O6	C21	1.366575
C7	C8	1.530738
C7	C9	1.524393
C7	C10	1.533525
C7	C11	1.529493
C8	H32	1.101146
C8	H31	1.101012
C9	C12	1.389787
C9	C13	1.395219
C10	H33	1.090053
C10	H34	1.092256
C10	H35	1.090665
C11	H36	1.090794
C11	H37	1.091196
C11	H38	1.089495
C12	H39	1.080156
C12	C15	1.386774
C13	C16	1.384498
C13	H40	1.083053
C14	C18	1.505379
C14	H42	1.098487
C14	H41	1.100555
C15	C17	1.379543
C15	H43	1.081662
C16	H44	1.081560
C16	C17	1.384300
C18	C20	1.390980
C18	C19	1.388459
C19	H45	1.083105
C19	C21	1.387858
C20	H46	1.083470
C20	C22	1.385386
C21	C23	1.385741
C22	H47	1.081959
C22	C23	1.386288
C23	H48	1.081837
C25	C26	1.389607
C25	C27	1.390867
C26	C28	1.384249
C26	H49	1.081763
C27	C29	1.387491
C27	H50	1.081732
C28	C30	1.388159
C28	H51	1.081703
C29	C30	1.386832
C29	H52	1.082363
C30	H53	1.081429

Total SCF energy

	Value	Units
Total Energy	-3928.09093367	Eh
Nuclear Repulsion	3583.73698758	Eh
Electronic Energy	-7511.82792125	Eh
One Electron Energy	-12563.82041666	Eh
Two Electron Energy	5051.99249541	Eh
Potential Energy	-7846.94091451	Eh
Kinetic Energy	3918.84998084	Eh
Virial Ratio	2.00235808
Dispersion correction	-0.033107555	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.16913	66.56699	-1.60214
y	58.82371	-58.41274	0.41096
z	-5.41107	4.75576	-0.65531
μ [Debye]			4.52211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09093367	Eh
Final Single Point Energy	-3928.12404122
Nuclear Repulsion	3583.73698758	Eh
Dispersion correction	-0.033107555	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License