Halfenprox_CONF289_octanol

Title:	Halfenprox_CONF289_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460303
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_CONF289_octanol
Br	2.273573	-4.065735	-0.447913
F	4.007581	-2.032492	-0.136200
F	2.896099	-1.943961	-1.968653
O	-3.623866	1.001302	0.086624
O	1.990528	-1.337027	-0.029242
O	0.395695	3.462322	1.784552
C	-3.710372	-1.373992	-0.181697
C	-4.151122	-0.012206	-0.728407
C	-2.186064	-1.396737	-0.144585
C	-4.257514	-2.453516	-1.120568
C	-4.327798	-1.598111	1.200735
C	-1.469305	-1.202509	1.034273
C	-1.449597	-1.557056	-1.317793
C	-3.858159	2.303174	-0.379521
C	-0.083076	-1.198766	1.050131
C	-0.062765	-1.544148	-1.329273
C	0.610847	-1.380011	-0.131198
C	-2.980046	3.262930	0.373717
C	-1.681305	2.899609	0.714713
C	-3.447028	4.529280	0.711033
C	-0.865269	3.805794	1.376549
C	-2.620926	5.425518	1.373126
C	-1.322415	5.072510	1.707333
C	2.795150	-2.191051	-0.655354
C	1.278322	2.898609	0.908413
C	2.262688	2.086130	1.458957
C	1.256316	3.151432	-0.458021
C	3.230093	1.529627	0.637289
C	2.223508	2.573038	-1.269360
C	3.212069	1.761414	-0.731888
H	-3.799022	0.105078	-1.763975
H	-5.249912	0.033958	-0.755348
H	-5.348997	-2.449265	-1.105626
H	-3.951882	-2.311138	-2.157422
H	-3.928066	-3.445996	-0.809660
H	-4.008252	-2.550882	1.626522
H	-5.415681	-1.625885	1.116684
H	-4.082677	-0.814536	1.916735
H	-1.982504	-1.060471	1.974790
H	-1.952881	-1.688914	-2.266488
H	-3.632589	2.374867	-1.453754
H	-4.912763	2.586918	-0.262806
H	0.453528	-1.059955	1.980183
H	0.455357	-1.656209	-2.271176
H	-1.305374	1.913263	0.470306
H	-4.461991	4.814314	0.461785
H	-2.990322	6.408643	1.634691
H	-0.673050	5.765807	2.226941
H	2.270759	1.899089	2.525704
H	0.503065	3.794536	-0.894975
H	3.995125	0.899697	1.072422
H	2.201867	2.769620	-2.333697
H	3.962438	1.316357	-1.372071

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	1.956915
F2	C24	1.328402
F3	C24	1.340149
O4	C8	1.403379
O4	C14	1.402517
O5	C17	1.384111
O5	C24	1.329959
O6	C21	1.369113
O6	C25	1.365439
C7	C8	1.532192
C7	C9	1.524929
C7	C10	1.531736
C7	C11	1.530543
C8	H31	1.100060
C8	H32	1.100089
C9	C13	1.394454
C9	C12	1.393260
C10	H35	1.090970
C10	H33	1.091594
C10	H34	1.090297
C11	H36	1.091410
C11	H38	1.089371
C11	H37	1.091479
C12	H39	1.080796
C12	C15	1.386325
C13	C16	1.386940
C13	H40	1.081991
C14	C18	1.503190
C14	H42	1.098327
C14	H41	1.099999
C15	H43	1.082686
C15	C17	1.381997
C16	H44	1.080828
C16	C17	1.384225
C18	C19	1.391046
C18	C20	1.391221
C19	C21	1.387484
C19	H45	1.083484
C20	H46	1.083291
C20	C22	1.387103
C21	C23	1.386712
C22	H47	1.082314
C22	C23	1.386521
C23	H48	1.082741
C25	C27	1.389801
C25	C26	1.390035
C26	H49	1.083051
C26	C28	1.385895
C27	H50	1.082543
C27	C29	1.388622
C28	C30	1.388775
C28	H51	1.082325
C29	C30	1.387394
C29	H52	1.082555
C30	H53	1.082111

Solvation input


CPCM Dielectric	-0.02333428Eh
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	-3928.11483191	Eh
Nuclear Repulsion	3545.31215203	Eh
Electronic Energy	-7473.42698394	Eh
One Electron Energy	-12488.36409348	Eh
Two Electron Energy	5014.93710954	Eh
Potential Energy	-7846.91713947	Eh
Kinetic Energy	3918.80230756	Eh
Virial Ratio	2.00237637
Dispersion correction	-0.031293436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.43312	66.31556	-2.11755
y	57.15206	-56.99928	0.15279
z	5.66890	-6.68543	-1.01653
μ [Debye]			5.98306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11483191	Eh
Final Single Point Energy	-3928.14612535
CPCM Dielectric	-0.02333428	Eh
Nuclear Repulsion	3545.31215203	Eh
Dispersion correction	-0.031293436	Eh

Report data

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