Halfenprox_CONF611_octanol

Title:	Halfenprox_CONF611_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418817
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF611_octanol
Br	3.019256	-2.940842	1.160997
F	2.956966	-2.180576	-1.402353
F	3.567432	-4.224086	-1.140816
O	-4.068132	1.219370	0.929788
O	1.477106	-3.792338	-0.988549
O	0.222092	4.551903	-0.566322
C	-3.328934	-0.967835	0.244559
C	-2.919079	0.446507	0.676741
C	-2.033743	-1.717155	-0.056240
C	-4.198159	-0.910224	-1.019561
C	-4.134751	-1.634694	1.359386
C	-1.591278	-2.790246	0.713297
C	-1.240941	-1.336324	-1.142086
C	-3.794198	2.520004	1.404571
C	-0.412602	-3.461937	0.416956
C	-0.061865	-1.993254	-1.456403
C	0.344547	-3.052305	-0.662504
C	-3.127112	3.376594	0.361100
C	-1.758559	3.602946	0.422120
C	-3.857617	3.877755	-0.713628
C	-1.122250	4.304373	-0.594756
C	-3.219147	4.601922	-1.708240
C	-1.847061	4.810846	-1.662639
C	2.695212	-3.311319	-0.735021
C	1.070094	3.581564	-0.101966
C	2.085364	3.975444	0.756841
C	0.958356	2.256473	-0.507969
C	2.997787	3.033381	1.212018
C	1.870934	1.324349	-0.037619
C	2.891160	1.705234	0.824448
H	-2.288741	0.387857	1.576994
H	-2.307557	0.904804	-0.110977
H	-3.730291	-0.338993	-1.822588
H	-4.396174	-1.914485	-1.398072
H	-5.161922	-0.445041	-0.810709
H	-3.599501	-1.644473	2.310739
H	-4.390147	-2.665089	1.105579
H	-5.072808	-1.104590	1.521615
H	-2.164325	-3.133034	1.563041
H	-1.545110	-0.516387	-1.780081
H	-4.758127	2.947385	1.687736
H	-3.173134	2.480660	2.309062
H	-0.101300	-4.304631	1.020557
H	0.507311	-1.690045	-2.324866
H	-1.192050	3.217600	1.262277
H	-4.925985	3.706703	-0.769852
H	-3.788441	4.999260	-2.538825
H	-1.344180	5.361503	-2.447744
H	2.161598	5.011114	1.063616
H	0.173479	1.950168	-1.188854
H	3.791226	3.342638	1.880039
H	1.784403	0.293813	-0.356454
H	3.599768	0.972260	1.187363

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	1.958862
F2	C24	1.338815
F3	C24	1.326115
O4	C8	1.407719
O4	C14	1.411420
O5	C24	1.333956
O5	C17	1.391634
O6	C25	1.369778
O6	C21	1.367236
C7	C8	1.534642
C7	C9	1.526263
C7	C10	1.535210
C7	C11	1.528686
C8	H32	1.097495
C8	H31	1.100555
C9	C12	1.392655
C9	C13	1.397365
C10	H33	1.090898
C10	H35	1.090346
C10	H34	1.091339
C11	H36	1.091632
C11	H38	1.089624
C11	H37	1.091494
C12	H39	1.080718
C12	C15	1.388619
C13	H40	1.082522
C13	C16	1.385847
C14	C18	1.505849
C14	H42	1.097895
C14	H41	1.091786
C15	C17	1.380691
C15	H43	1.082301
C16	H44	1.081723
C16	C17	1.384570
C18	C19	1.388487
C18	C20	1.392781
C19	C21	1.389578
C19	H45	1.084107
C20	C22	1.386115
C20	H46	1.083434
C21	C23	1.386449
C22	C23	1.388650
C22	H47	1.082518
C23	H48	1.082821
C25	C26	1.386890
C25	C27	1.390392
C26	H49	1.082836
C26	C28	1.388231
C27	C29	1.386681
C27	H50	1.083263
C28	C30	1.387643
C28	H51	1.082330
C29	C30	1.388918
C29	H52	1.082196
C30	H53	1.082166

Solvation input


CPCM Dielectric	-0.02203793Eh
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	-3928.11483622	Eh
Nuclear Repulsion	3480.69863522	Eh
Electronic Energy	-7408.81347143	Eh
One Electron Energy	-12357.42653921	Eh
Two Electron Energy	4948.61306778	Eh
Potential Energy	-7846.89175022	Eh
Kinetic Energy	3918.77691400	Eh
Virial Ratio	2.00238287
Dispersion correction	-0.030458660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-73.44336	72.46518	-0.97818
y	50.86235	-50.66432	0.19803
z	-5.96725	6.39509	0.42783
μ [Debye]			2.76004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11483622	Eh
Final Single Point Energy	-3928.14529488
CPCM Dielectric	-0.02203793	Eh
Nuclear Repulsion	3480.69863522	Eh
Dispersion correction	-0.030458660	Eh

Report data

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