Halfenprox_CONF512_octanol

Title:	Halfenprox_CONF512_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460351
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_CONF512_octanol
Br	2.382512	-4.391329	2.194031
F	0.517833	-2.532381	2.713189
F	2.004862	-1.891756	1.310107
O	-3.629806	1.540286	-0.035075
O	0.468789	-3.359295	0.649368
O	1.816926	2.651872	-1.169286
C	-3.728900	-0.246568	-1.648547
C	-3.515708	1.249201	-1.409076
C	-2.608357	-1.026443	-0.967152
C	-3.681206	-0.482806	-3.163267
C	-5.115143	-0.653869	-1.149696
C	-1.290092	-0.891242	-1.410649
C	-2.841219	-1.901591	0.089792
C	-2.862445	2.646652	0.388878
C	-0.252409	-1.623640	-0.856226
C	-1.815465	-2.643967	0.661168
C	-0.533516	-2.510126	0.168719
C	-1.410668	2.276502	0.539421
C	-0.465715	2.713781	-0.379466
C	-1.024073	1.420426	1.568947
C	0.859963	2.309546	-0.255682
C	0.297248	1.025142	1.684313
C	1.248747	1.469385	0.775220
C	1.235526	-2.932776	1.656953
C	1.854075	3.901576	-1.720257
C	2.275935	3.987173	-3.040561
C	1.553737	5.051356	-0.998510
C	2.397461	5.231265	-3.641490
C	1.667690	6.288179	-1.617582
C	2.088650	6.386783	-2.936846
H	-2.533748	1.540437	-1.801038
H	-4.263146	1.820019	-1.978391
H	-2.747286	-0.141432	-3.611480
H	-3.793269	-1.542458	-3.397444
H	-4.493796	0.052458	-3.658580
H	-5.315638	-1.708209	-1.347950
H	-5.878645	-0.075180	-1.672952
H	-5.255487	-0.483231	-0.082431
H	-1.052651	-0.209488	-2.217609
H	-3.838882	-2.038514	0.482432
H	-2.972910	3.497664	-0.294481
H	-3.272655	2.954544	1.353132
H	0.752399	-1.523907	-1.245640
H	-2.029767	-3.344084	1.458293
H	-0.769740	3.365231	-1.190765
H	-1.757780	1.069004	2.284350
H	0.596901	0.373864	2.494064
H	2.284233	1.165231	0.862337
H	2.513131	3.083923	-3.588914
H	1.237353	4.992741	0.035399
H	2.731150	5.293558	-4.669306
H	1.429223	7.182496	-1.056123
H	2.178354	7.355677	-3.410174

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	1.931685
F2	C24	1.338295
F3	C24	1.340113
O4	C14	1.411604
O4	C8	1.409123
O5	C17	1.398830
O5	C24	1.336051
O6	C25	1.366276
O6	C21	1.366615
C7	C11	1.528534
C7	C10	1.533773
C7	C9	1.525818
C7	C8	1.529746
C8	H31	1.096676
C8	H32	1.099371
C9	C13	1.391847
C9	C12	1.397423
C10	H33	1.090705
C10	H34	1.090990
C10	H35	1.091854
C11	H38	1.089894
C11	H36	1.091392
C11	H37	1.091610
C12	H39	1.082752
C12	C15	1.385849
C13	H40	1.080854
C13	C16	1.389159
C14	H42	1.092179
C14	C18	1.505766
C14	H41	1.096997
C15	H43	1.082233
C15	C17	1.383976
C16	H44	1.082357
C16	C17	1.379787
C18	C20	1.393645
C18	C19	1.388705
C19	H45	1.083985
C19	C21	1.391456
C20	H46	1.083340
C20	C22	1.383997
C21	C23	1.385562
C22	H47	1.081504
C22	C23	1.388939
C23	H48	1.082742
C25	C27	1.390365
C25	C26	1.388703
C26	C28	1.386957
C26	H49	1.082965
C27	C29	1.387792
C27	H50	1.082821
C28	H51	1.082421
C28	C30	1.388204
C29	H52	1.082546
C29	C30	1.388304
C30	H53	1.082054

Solvation input


CPCM Dielectric	-0.02385950Eh
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	-3928.11344828	Eh
Nuclear Repulsion	3470.07249905	Eh
Electronic Energy	-7398.18594733	Eh
One Electron Energy	-12337.58008210	Eh
Two Electron Energy	4939.39413476	Eh
Potential Energy	-7846.91950400	Eh
Kinetic Energy	3918.80605572	Eh
Virial Ratio	2.00237506
Dispersion correction	-0.031462909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.31629	57.27529	-1.04100
y	75.89149	-74.67746	1.21403
z	-48.83131	47.81537	-1.01594
μ [Debye]			4.81580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11344828	Eh
Final Single Point Energy	-3928.14491119
CPCM Dielectric	-0.0238595	Eh
Nuclear Repulsion	3470.07249905	Eh
Dispersion correction	-0.031462909	Eh

Report data

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