Halfenprox_CONF235_octanol

Title:	Halfenprox_CONF235_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460290
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_CONF235_octanol
Br	1.482471	-4.409676	0.356870
F	2.189956	-3.459597	2.765566
F	2.518840	-2.067969	1.168284
O	-3.708132	1.591457	-0.151584
O	0.486265	-2.413530	2.011111
O	1.931594	2.569456	-0.423599
C	-3.582251	-0.434464	-1.459498
C	-3.445797	1.092332	-1.444181
C	-2.502070	-1.018550	-0.557078
C	-3.381534	-0.910232	-2.903225
C	-4.992817	-0.829336	-1.023808
C	-1.156492	-0.854009	-0.890184
C	-2.785555	-1.683026	0.631615
C	-2.962279	2.735157	0.206997
C	-0.131162	-1.311710	-0.080502
C	-1.774708	-2.165584	1.452387
C	-0.454976	-1.971964	1.094014
C	-1.571890	2.374532	0.663302
C	-0.461211	2.708605	-0.101382
C	-1.401632	1.648049	1.840665
C	0.810071	2.329904	0.319793
C	-0.132983	1.273929	2.249161
C	0.981609	1.615933	1.495175
C	1.648765	-2.961260	1.660763
C	2.067238	3.721495	-1.145722
C	2.657317	3.611848	-2.397417
C	1.703818	4.964462	-0.640564
C	2.892429	4.756097	-3.145758
C	1.933751	6.098813	-1.405701
C	2.527580	6.002988	-2.657464
H	-2.440678	1.369782	-1.784028
H	-4.153146	1.529206	-2.163633
H	-2.414934	-0.614991	-3.312961
H	-3.450917	-1.997218	-2.967243
H	-4.151509	-0.491469	-3.554619
H	-5.243339	-0.492974	-0.017767
H	-5.129749	-1.911926	-1.056576
H	-5.724813	-0.389470	-1.704256
H	-0.878456	-0.335401	-1.798797
H	-3.808248	-1.840158	0.945473
H	-2.919249	3.460863	-0.614404
H	-3.507605	3.212280	1.024754
H	0.890054	-1.122222	-0.377198
H	-2.018879	-2.678988	2.373865
H	-0.594929	3.259355	-1.025349
H	-2.262659	1.378980	2.440335
H	-0.001725	0.713425	3.165881
H	1.975146	1.323416	1.811524
H	2.936677	2.636786	-2.776928
H	1.253617	5.055322	0.340206
H	3.357059	4.667403	-4.119403
H	1.652939	7.067013	-1.011453
H	2.708355	6.893480	-3.244883

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	1.955940
F2	C24	1.327335
F3	C24	1.340722
O4	C14	1.411711
O4	C8	1.410231
O5	C24	1.331975
O5	C17	1.386356
O6	C25	1.366402
O6	C21	1.366686
C7	C8	1.532958
C7	C11	1.528217
C7	C10	1.533294
C7	C9	1.523912
C8	H32	1.099460
C8	H31	1.096694
C9	C12	1.395927
C9	C13	1.391001
C10	H34	1.091078
C10	H33	1.090581
C10	H35	1.092034
C11	H37	1.091707
C11	H36	1.089963
C11	H38	1.091929
C12	H39	1.082514
C12	C15	1.384333
C13	H40	1.081248
C13	C16	1.388647
C14	H42	1.092590
C14	C18	1.507132
C14	H41	1.096905
C15	H43	1.080193
C15	C17	1.385741
C16	H44	1.082740
C16	C17	1.381163
C18	C20	1.393897
C18	C19	1.389228
C19	H45	1.083938
C19	C21	1.391747
C20	H46	1.083222
C20	C22	1.384307
C21	C23	1.385894
C22	C23	1.388444
C22	H47	1.082483
C23	H48	1.082940
C25	C27	1.390045
C25	C26	1.388148
C26	C28	1.387299
C26	H49	1.082967
C27	C29	1.387464
C27	H50	1.082980
C28	H51	1.082466
C28	C30	1.387906
C29	H52	1.082450
C29	C30	1.388786
C30	H53	1.081997

Solvation input


CPCM Dielectric	-0.02348307Eh
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	-3928.11372398	Eh
Nuclear Repulsion	3524.11808122	Eh
Electronic Energy	-7452.23180520	Eh
One Electron Energy	-12445.57694909	Eh
Two Electron Energy	4993.34514389	Eh
Potential Energy	-7846.90051105	Eh
Kinetic Energy	3918.78678707	Eh
Virial Ratio	2.00238006
Dispersion correction	-0.032212900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.77280	48.68567	-1.08713
y	75.51398	-74.26597	1.24801
z	-25.33235	24.19706	-1.13529
μ [Debye]			5.10153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11372398	Eh
Final Single Point Energy	-3928.14593688
CPCM Dielectric	-0.02348307	Eh
Nuclear Repulsion	3524.11808122	Eh
Dispersion correction	-0.032212900	Eh

Report data

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