Halfenprox_CONF275_octanol

Title:	Halfenprox_CONF275_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460298
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_CONF275_octanol
Br	2.591424	-1.117117	0.669863
F	2.595838	-3.184615	2.377540
F	1.045977	-1.742318	2.764948
O	-4.092621	0.566329	0.188674
O	0.852716	-3.242123	1.135183
O	0.503881	3.781709	-0.776350
C	-3.817927	-1.202568	-1.443117
C	-3.851252	0.308068	-1.172326
C	-2.584073	-1.786417	-0.762207
C	-3.766458	-1.366841	-2.964402
C	-5.103626	-1.871104	-0.946891
C	-2.576731	-2.062423	0.606798
C	-1.402979	-2.018533	-1.466009
C	-3.753423	1.872017	0.601631
C	-1.441391	-2.527109	1.252920
C	-0.257990	-2.490169	-0.839855
C	-0.284233	-2.722247	0.521013
C	-2.267469	2.032905	0.784624
C	-1.528029	2.833300	-0.075611
C	-1.612662	1.329164	1.793673
C	-0.151519	2.939453	0.078703
C	-0.240561	1.445127	1.942285
C	0.501864	2.252828	1.091579
C	1.673074	-2.426080	1.801276
C	1.737585	3.438222	-1.257804
C	2.687137	4.445833	-1.346485
C	2.025484	2.152001	-1.700251
C	3.934729	4.164081	-1.885075
C	3.281096	1.882464	-2.225237
C	4.240336	2.882360	-2.319822
H	-2.897447	0.741471	-1.501677
H	-4.639805	0.767183	-1.786882
H	-2.962194	-0.791796	-3.426337
H	-3.639636	-2.412269	-3.249916
H	-4.701125	-1.018608	-3.406414
H	-5.101009	-2.935768	-1.187819
H	-5.970734	-1.425356	-1.438465
H	-5.261028	-1.779165	0.126367
H	-3.468557	-1.925832	1.201136
H	-1.350843	-1.838806	-2.530491
H	-4.133749	2.623724	-0.101410
H	-4.265549	2.033592	1.552886
H	-1.475669	-2.747935	2.311647
H	0.636597	-2.681729	-1.417605
H	-2.020336	3.380508	-0.871575
H	-2.176474	0.697926	2.469917
H	0.264149	0.913295	2.737259
H	1.572244	2.343290	1.225013
H	2.448020	5.443598	-1.000296
H	1.280725	1.367617	-1.644684
H	4.672763	4.952774	-1.955231
H	3.505762	0.881373	-2.570835
H	5.216255	2.664475	-2.733133

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	1.958787
F2	C24	1.326254
F3	C24	1.337701
O4	C14	1.410819
O4	C8	1.406157
O5	C24	1.335138
O5	C17	1.392885
O6	C25	1.368140
O6	C21	1.367501
C7	C11	1.531732
C7	C10	1.530994
C7	C9	1.525422
C7	C8	1.535076
C8	H31	1.098205
C8	H32	1.100128
C9	C13	1.394345
C9	C12	1.396570
C10	H33	1.091284
C10	H34	1.091110
C10	H35	1.090983
C11	H38	1.088628
C11	H37	1.091885
C11	H36	1.091587
C12	C15	1.386508
C12	H39	1.080393
C13	C16	1.387627
C13	H40	1.080806
C14	C18	1.505799
C14	H42	1.092367
C14	H41	1.097259
C15	H43	1.082055
C15	C17	1.383033
C16	H44	1.082024
C16	C17	1.380765
C18	C20	1.393630
C18	C19	1.388311
C19	H45	1.084141
C19	C21	1.389194
C20	H46	1.083352
C20	C22	1.384989
C21	C23	1.387185
C22	H47	1.081462
C22	C23	1.388264
C23	H48	1.082452
C25	C27	1.390327
C25	C26	1.387369
C26	C28	1.387786
C26	H49	1.082848
C27	C29	1.387380
C27	H50	1.083057
C28	C30	1.387519
C28	H51	1.082429
C29	C30	1.388841
C29	H52	1.082634
C30	H53	1.081997

Solvation input


CPCM Dielectric	-0.02218444Eh
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	-3928.11368151	Eh
Nuclear Repulsion	3622.82485445	Eh
Electronic Energy	-7550.93853596	Eh
One Electron Energy	-12642.80379195	Eh
Two Electron Energy	5091.86525599	Eh
Potential Energy	-7846.89775058	Eh
Kinetic Energy	3918.78406906	Eh
Virial Ratio	2.00238074
Dispersion correction	-0.032318218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.31486	59.47936	-0.83550
y	23.49550	-23.25998	0.23551
z	-29.45684	28.43836	-1.01847
μ [Debye]			3.40147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11368151	Eh
Final Single Point Energy	-3928.14599973
CPCM Dielectric	-0.02218444	Eh
Nuclear Repulsion	3622.82485445	Eh
Dispersion correction	-0.032318218	Eh

Report data

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