Halfenprox_CONF94_octanol

Title:	Halfenprox_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460375
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_CONF94_octanol
Br	1.940454	-1.726815	1.970211
F	2.811064	-1.008266	-0.450681
F	3.593803	-2.898996	0.197375
O	-3.786964	0.087499	0.751878
O	1.585794	-2.864303	-0.537488
O	0.942435	2.048026	0.863260
C	-3.844399	-1.255565	-1.236912
C	-4.053224	0.132896	-0.629517
C	-2.396498	-1.681376	-1.017462
C	-4.132313	-1.151151	-2.739580
C	-4.845959	-2.236849	-0.627859
C	-1.358807	-0.935046	-1.579328
C	-2.046238	-2.805459	-0.275367
C	-3.838907	1.346513	1.376743
C	-0.028892	-1.289288	-1.422815
C	-0.718990	-3.174020	-0.097865
C	0.278540	-2.411744	-0.671640
C	-2.685247	2.237148	0.991495
C	-1.383900	1.743134	1.055242
C	-2.897277	3.539735	0.560766
C	-0.318699	2.556819	0.711968
C	-1.820239	4.349415	0.219098
C	-0.524754	3.867302	0.292520
C	2.491096	-2.160724	0.146736
C	1.838870	2.123918	-0.161919
C	3.182641	2.163690	0.188003
C	1.458642	2.112407	-1.498794
C	4.148823	2.182477	-0.805418
C	2.438207	2.138195	-2.482395
C	3.783820	2.172998	-2.145323
H	-3.403284	0.859730	-1.134439
H	-5.089061	0.456614	-0.810351
H	-3.986612	-2.114129	-3.231142
H	-5.166736	-0.845910	-2.910478
H	-3.491170	-0.423502	-3.238644
H	-4.763102	-3.225995	-1.081804
H	-5.862246	-1.882486	-0.810086
H	-4.732137	-2.354152	0.449759
H	-1.579234	-0.053795	-2.168467
H	-2.806471	-3.423280	0.181015
H	-4.787490	1.857936	1.165567
H	-3.814389	1.153562	2.452232
H	0.740244	-0.702502	-1.905107
H	-0.470114	-4.056520	0.477584
H	-1.192138	0.727448	1.382186
H	-3.906888	3.926418	0.490490
H	-1.992129	5.366177	-0.109863
H	0.312611	4.502756	0.032083
H	3.466600	2.168441	1.232943
H	0.414252	2.074855	-1.782182
H	5.194577	2.209786	-0.527059
H	2.139236	2.125774	-3.522757
H	4.540438	2.191526	-2.918656

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	1.953598
F2	C24	1.336954
F3	C24	1.327996
O4	C14	1.406510
O4	C8	1.407554
O5	C17	1.389863
O5	C24	1.335199
O6	C25	1.363945
O6	C21	1.368290
C7	C10	1.533561
C7	C11	1.528720
C7	C9	1.525087
C7	C8	1.529824
C8	H31	1.098024
C8	H32	1.100206
C9	C12	1.396247
C9	C13	1.391743
C10	H34	1.091975
C10	H33	1.090958
C10	H35	1.090689
C11	H36	1.091486
C11	H37	1.091613
C11	H38	1.089943
C12	C15	1.385156
C12	H39	1.082717
C13	H40	1.080713
C13	C16	1.388860
C14	H42	1.092935
C14	H41	1.098161
C14	C18	1.507507
C15	H43	1.080969
C15	C17	1.385166
C16	H44	1.082537
C16	C17	1.380344
C18	C20	1.388242
C18	C19	1.393419
C19	H45	1.084105
C19	C21	1.383681
C20	C22	1.390083
C20	H46	1.083410
C21	C23	1.391316
C22	H47	1.082389
C22	C23	1.384234
C23	H48	1.082963
C25	C27	1.389943
C25	C26	1.389154
C26	H49	1.082846
C26	C28	1.385910
C27	C29	1.388410
C27	H50	1.082806
C28	H51	1.082511
C28	C30	1.388763
C29	C30	1.387625
C29	H52	1.082539
C30	H53	1.082062

Solvation input


CPCM Dielectric	-0.02359926Eh
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	-3928.11581166	Eh
Nuclear Repulsion	3665.97087581	Eh
Electronic Energy	-7594.08668746	Eh
One Electron Energy	-12729.91647484	Eh
Two Electron Energy	5135.82978738	Eh
Potential Energy	-7846.91566058	Eh
Kinetic Energy	3918.79984893	Eh
Virial Ratio	2.00237725
Dispersion correction	-0.033209937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.90565	60.03710	-1.86855
y	30.63504	-29.65574	0.97930
z	-35.39902	34.33334	-1.06568
μ [Debye]			6.00757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11581166	Eh
Final Single Point Energy	-3928.14902159
CPCM Dielectric	-0.02359926	Eh
Nuclear Repulsion	3665.97087581	Eh
Dispersion correction	-0.033209937	Eh

Report data

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