Halfenprox_CONF160_octanol

Title:	Halfenprox_CONF160_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460274
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_CONF160_octanol
Br	3.549364	-2.924712	-2.331264
F	3.139495	-1.902426	0.105598
F	2.181902	-0.784504	-1.457927
O	-3.880112	0.620200	-0.103744
O	1.328165	-2.750666	-0.864701
O	0.520510	3.151704	-0.292831
C	-3.557371	-1.068570	1.568934
C	-3.802944	0.415882	1.287834
C	-2.253929	-1.495343	0.902818
C	-4.756804	-1.883647	1.084701
C	-3.448351	-1.239840	3.088561
C	-1.043553	-0.935831	1.311932
C	-2.202510	-2.437986	-0.119344
C	-4.231795	1.924152	-0.476918
C	0.173078	-1.297235	0.752276
C	-0.999607	-2.809858	-0.702214
C	0.181526	-2.245326	-0.259148
C	-3.128857	2.938318	-0.293507
C	-1.792680	2.559865	-0.352137
C	-3.447195	4.281110	-0.109473
C	-0.800304	3.519196	-0.214309
C	-2.445819	5.233425	0.002724
C	-1.110466	4.857623	-0.038892
C	2.435000	-2.022694	-1.028173
C	1.097480	2.504882	0.758735
C	2.363901	1.974115	0.531336
C	0.500508	2.382042	2.008167
C	3.028166	1.319674	1.555554
C	1.178937	1.718048	3.023070
C	2.439608	1.182543	2.807392
H	-4.740576	0.725603	1.772146
H	-3.001154	1.020178	1.733080
H	-4.638565	-2.943910	1.315691
H	-5.660778	-1.541367	1.592156
H	-4.933309	-1.794487	0.012853
H	-3.252951	-2.281052	3.349375
H	-4.381245	-0.946988	3.574735
H	-2.651683	-0.633983	3.521922
H	-1.026692	-0.194849	2.101189
H	-3.105021	-2.906277	-0.486829
H	-4.501212	1.878187	-1.536211
H	-5.128755	2.261879	0.060208
H	1.074445	-0.842057	1.140007
H	-0.983054	-3.546768	-1.495390
H	-1.516528	1.522274	-0.501079
H	-4.486189	4.584855	-0.056562
H	-2.704040	6.275580	0.139684
H	-0.321289	5.591921	0.063250
H	2.824284	2.082920	-0.442737
H	-0.480070	2.794945	2.206473
H	4.014922	0.914536	1.371584
H	0.708142	1.625622	3.993677
H	2.959759	0.667866	3.604406

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	1.937393
F2	C24	1.340229
F3	C24	1.334864
O4	C14	1.401153
O4	C8	1.408613
O5	C17	1.391705
O5	C24	1.334822
O6	C25	1.362741
O6	C21	1.373232
C7	C11	1.533129
C7	C8	1.530660
C7	C10	1.528879
C7	C9	1.524732
C8	H32	1.098310
C8	H31	1.099836
C9	C13	1.391415
C9	C12	1.394790
C10	H33	1.091556
C10	H35	1.089937
C10	H34	1.091712
C11	H38	1.090662
C11	H36	1.091021
C11	H37	1.091979
C12	H39	1.082712
C12	C15	1.387090
C13	H40	1.081142
C13	C16	1.387444
C14	C18	1.509518
C14	H41	1.093984
C14	H42	1.098682
C15	C17	1.386336
C15	H43	1.081658
C16	C17	1.382056
C16	H44	1.082792
C18	C19	1.389976
C18	C20	1.392228
C19	H45	1.083992
C19	C21	1.387127
C20	H46	1.083775
C20	C22	1.386451
C21	C23	1.385048
C22	C23	1.387850
C22	H47	1.082369
C23	H48	1.082787
C25	C26	1.391850
C25	C27	1.390160
C26	C28	1.385122
C26	H49	1.082871
C27	H50	1.082288
C27	C29	1.389670
C28	H51	1.082437
C28	C30	1.390073
C29	H52	1.082713
C29	C30	1.386569
C30	H53	1.081980

Solvation input


CPCM Dielectric	-0.02217380Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3928.11333569	Eh
Nuclear Repulsion	3543.41561763	Eh
Electronic Energy	-7471.52895332	Eh
One Electron Energy	-12484.14823311	Eh
Two Electron Energy	5012.61927979	Eh
Potential Energy	-7846.89701763	Eh
Kinetic Energy	3918.78368194	Eh
Virial Ratio	2.00238075
Dispersion correction	-0.032617223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-80.96698	79.06096	-1.90602
y	43.55710	-42.97339	0.58371
z	48.23412	-46.95289	1.28123
μ [Debye]			6.02313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11333569	Eh
Final Single Point Energy	-3928.14595291
CPCM Dielectric	-0.0221738	Eh
Nuclear Repulsion	3543.41561763	Eh
Dispersion correction	-0.032617223	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License