Halfenprox_CONF205_octanol

Title:	Halfenprox_CONF205_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460283
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_CONF205_octanol
Br	2.131962	-3.811194	0.212482
F	2.359623	-3.049697	2.781293
F	2.616064	-1.443346	1.384287
O	-3.887589	1.338220	-0.269418
O	0.597401	-2.228413	1.897261
O	1.446739	3.453294	0.517967
C	-3.306430	-0.410247	-1.832742
C	-3.410825	1.097993	-1.574456
C	-2.256745	-0.973587	-0.883730
C	-2.874972	-0.604839	-3.290547
C	-4.675659	-1.065251	-1.653767
C	-0.921781	-0.596924	-1.030342
C	-2.568054	-1.805315	0.187031
C	-3.393758	2.514430	0.334679
C	0.065047	-0.999168	-0.147150
C	-1.593302	-2.238407	1.075756
C	-0.286036	-1.824283	0.909110
C	-2.018549	2.309853	0.917960
C	-0.919626	2.991061	0.412381
C	-1.841216	1.404183	1.963715
C	0.345104	2.763690	0.947742
C	-0.581067	1.192918	2.495496
C	0.523058	1.864418	1.985622
C	1.873685	-2.524242	1.663768
C	1.658891	3.652500	-0.816586
C	1.344735	2.695532	-1.773743
C	2.262914	4.846674	-1.186470
C	1.623763	2.951822	-3.108126
C	2.548480	5.083410	-2.523053
C	2.222689	4.144072	-3.491141
H	-2.427463	1.558927	-1.730899
H	-4.091801	1.548788	-2.310607
H	-1.940446	-0.094663	-3.527304
H	-2.742747	-1.663493	-3.518959
H	-3.636071	-0.213976	-3.968676
H	-5.092102	-0.928472	-0.656130
H	-4.629587	-2.137947	-1.851264
H	-5.385537	-0.635123	-2.362948
H	-0.628161	0.053864	-1.843632
H	-3.584689	-2.133203	0.353803
H	-3.387766	3.355587	-0.369353
H	-4.098464	2.770236	1.129520
H	1.072134	-0.637234	-0.293794
H	-1.857986	-2.882012	1.905077
H	-1.055324	3.704221	-0.392785
H	-2.692239	0.868246	2.365814
H	-0.446622	0.491836	3.309066
H	1.511279	1.697246	2.395373
H	0.891065	1.755231	-1.488559
H	2.509989	5.582122	-0.431562
H	1.373769	2.205873	-3.851237
H	3.021043	6.014793	-2.807026
H	2.438199	4.336777	-4.533632

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	1.956830
F2	C24	1.327065
F3	C24	1.340736
O4	C14	1.411479
O4	C8	1.410013
O5	C24	1.330765
O5	C17	1.385722
O6	C25	1.365915
O6	C21	1.368890
C7	C10	1.532716
C7	C11	1.528349
C7	C9	1.523094
C7	C8	1.533753
C8	H31	1.097240
C8	H32	1.099483
C9	C12	1.394811
C9	C13	1.391120
C10	H35	1.091744
C10	H34	1.091056
C10	H33	1.090721
C11	H38	1.091730
C11	H37	1.091698
C11	H36	1.089685
C12	C15	1.384073
C12	H39	1.082210
C13	H40	1.081143
C13	C16	1.388360
C14	H42	1.092620
C14	C18	1.507736
C14	H41	1.096924
C15	C17	1.385554
C15	H43	1.080150
C16	H44	1.082616
C16	C17	1.381381
C18	C19	1.388267
C18	C20	1.394736
C19	C21	1.392067
C19	H45	1.084114
C20	H46	1.083122
C20	C22	1.383980
C21	C23	1.384757
C22	C23	1.389236
C22	H47	1.082353
C23	H48	1.082785
C25	C26	1.389472
C25	C27	1.388420
C26	C28	1.387126
C26	H49	1.082272
C27	H50	1.082504
C27	C29	1.387100
C28	C30	1.388118
C28	H51	1.082197
C29	H52	1.082327
C29	C30	1.387692
C30	H53	1.081835

Solvation input


CPCM Dielectric	-0.02428689Eh
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	-3928.11318716	Eh
Nuclear Repulsion	3588.20536494	Eh
Electronic Energy	-7516.31855210	Eh
One Electron Energy	-12573.15216559	Eh
Two Electron Energy	5056.83361348	Eh
Potential Energy	-7846.91573202	Eh
Kinetic Energy	3918.80254487	Eh
Virial Ratio	2.00237589
Dispersion correction	-0.033947449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.28512	56.16314	-1.12198
y	62.81784	-62.13116	0.68667
z	-28.34162	26.92415	-1.41747
μ [Debye]			4.91533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11318716	Eh
Final Single Point Energy	-3928.14713461
CPCM Dielectric	-0.02428689	Eh
Nuclear Repulsion	3588.20536494	Eh
Dispersion correction	-0.033947449	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License