Halfenprox_CONF81_octanol

Title:	Halfenprox_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460370
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_CONF81_octanol
Br	2.039249	-3.417725	0.986207
F	3.567222	-1.261557	0.506590
F	2.556568	-2.016368	-1.234413
O	-4.310186	1.104034	-0.928521
O	1.494280	-0.785716	0.286673
O	0.719211	2.150848	-0.933530
C	-4.128290	-1.271926	-0.501096
C	-4.710310	0.074480	-0.052185
C	-2.613986	-1.221696	-0.335894
C	-4.556284	-1.565511	-1.938172
C	-4.722401	-2.358954	0.403057
C	-2.063370	-1.106817	0.943190
C	-1.733226	-1.230174	-1.412917
C	-4.061970	2.352210	-0.316963
C	-0.699088	-1.001991	1.140714
C	-0.357967	-1.118137	-1.237598
C	0.144540	-1.007395	0.043816
C	-2.681219	2.414819	0.282971
C	-1.575979	2.312178	-0.556611
C	-2.483491	2.533469	1.653095
C	-0.293054	2.317060	-0.033203
C	-1.194356	2.532692	2.171231
C	-0.091471	2.412605	1.340750
C	2.407034	-1.732355	0.065480
C	1.973997	2.644838	-0.718482
C	3.032927	1.871480	-1.176201
C	2.207246	3.886627	-0.139326
C	4.332112	2.335647	-1.035807
C	3.513485	4.332245	0.005922
C	4.580763	3.561114	-0.433640
H	-5.807350	0.006246	-0.038189
H	-4.394536	0.279321	0.977714
H	-4.184047	-2.535778	-2.272722
H	-5.645863	-1.597776	-1.999171
H	-4.215237	-0.815582	-2.651576
H	-5.804367	-2.417047	0.268602
H	-4.537442	-2.174526	1.461994
H	-4.306303	-3.337611	0.159568
H	-2.704360	-1.081192	1.815117
H	-2.103859	-1.306804	-2.425637
H	-4.160626	3.104022	-1.103958
H	-4.817265	2.585606	0.443039
H	-0.296883	-0.897212	2.139944
H	0.288750	-1.086165	-2.103829
H	-1.709083	2.223356	-1.628981
H	-3.334524	2.621449	2.317520
H	-1.042359	2.609740	3.240243
H	0.902810	2.387323	1.767077
H	2.839540	0.917970	-1.650153
H	1.386896	4.508102	0.196316
H	5.153264	1.727749	-1.393149
H	3.692608	5.296318	0.464191
H	5.596049	3.915477	-0.314314

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	1.955371
F2	C24	1.327503
F3	C24	1.338935
O4	C14	1.411934
O4	C8	1.409981
O5	C17	1.389215
O5	C24	1.333481
O6	C25	1.365562
O6	C21	1.364879
C7	C9	1.524117
C7	C10	1.527926
C7	C11	1.533653
C7	C8	1.533974
C8	H31	1.099249
C8	H32	1.096524
C9	C12	1.397294
C9	C13	1.391326
C10	H35	1.089794
C10	H34	1.091762
C10	H33	1.091743
C11	H38	1.090960
C11	H37	1.090675
C11	H36	1.091835
C12	H39	1.082489
C12	C15	1.382487
C13	H40	1.081130
C13	C16	1.390908
C14	H41	1.092847
C14	H42	1.096607
C14	C18	1.506756
C15	C17	1.383807
C15	H43	1.082224
C16	C17	1.380869
C16	H44	1.081490
C18	C20	1.389393
C18	C19	1.391757
C19	H45	1.084243
C19	C21	1.385596
C20	C22	1.389365
C20	H46	1.083263
C21	C23	1.391945
C22	H47	1.082509
C22	C23	1.385812
C23	H48	1.082122
C25	C27	1.389916
C25	C26	1.388856
C26	H49	1.082225
C26	C28	1.386738
C27	C29	1.387780
C27	H50	1.082525
C28	C30	1.387877
C28	H51	1.082370
C29	H52	1.082373
C29	C30	1.388143
C30	H53	1.081951

Solvation input


CPCM Dielectric	-0.02402986Eh
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	-3928.11403679	Eh
Nuclear Repulsion	3645.31234178	Eh
Electronic Energy	-7573.42637857	Eh
One Electron Energy	-12688.73169582	Eh
Two Electron Energy	5115.30531725	Eh
Potential Energy	-7846.90882631	Eh
Kinetic Energy	3918.79478953	Eh
Virial Ratio	2.00237809
Dispersion correction	-0.034979209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.78762	60.32746	-1.46016
y	49.18937	-48.69809	0.49128
z	-11.02916	11.98929	0.96013
μ [Debye]			4.61409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11403679	Eh
Final Single Point Energy	-3928.149016
CPCM Dielectric	-0.02402986	Eh
Nuclear Repulsion	3645.31234178	Eh
Dispersion correction	-0.034979209	Eh

Report data

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