Halfenprox_CONF279_octanol

Title:	Halfenprox_CONF279_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460299
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_CONF279_octanol
Br	4.277201	-2.588551	-0.048219
F	2.367401	-2.005216	-1.834660
F	1.969104	-3.787405	-0.719021
O	-3.872475	0.763031	0.301271
O	1.745242	-1.822363	0.294548
O	0.134756	3.648083	-0.767888
C	-3.961035	-1.633784	0.072614
C	-4.383214	-0.404664	0.887500
C	-2.438550	-1.728933	0.089869
C	-4.499590	-1.533883	-1.358741
C	-4.620894	-2.845087	0.735801
C	-1.658591	-0.948912	-0.766369
C	-1.766496	-2.546255	0.997758
C	-4.105351	1.929771	1.045339
C	-0.273016	-0.973442	-0.722498
C	-0.380692	-2.598636	1.045967
C	0.352918	-1.806527	0.186122
C	-3.257741	3.044258	0.499288
C	-1.940895	2.795899	0.121511
C	-3.769484	4.332923	0.398165
C	-1.146824	3.839458	-0.332335
C	-2.967892	5.366487	-0.066331
C	-1.651736	5.129508	-0.428254
C	2.428444	-2.535675	-0.605413
C	0.997403	2.813611	-0.116348
C	0.967449	2.609174	1.257959
C	1.979292	2.213695	-0.895832
C	1.926542	1.792778	1.841892
C	2.937778	1.411405	-0.295755
C	2.915572	1.193996	1.075377
H	-5.481713	-0.367123	0.938423
H	-4.016979	-0.509268	1.919701
H	-4.226916	-2.418185	-1.937469
H	-5.589704	-1.474876	-1.343028
H	-4.139820	-0.661597	-1.901883
H	-5.705172	-2.781326	0.631993
H	-4.407094	-2.914426	1.803425
H	-4.301942	-3.777927	0.268317
H	-2.122937	-0.297086	-1.492124
H	-2.314897	-3.169948	1.689946
H	-5.165488	2.215281	1.019717
H	-3.851177	1.768134	2.103216
H	0.297406	-0.332447	-1.381448
H	0.117646	-3.242080	1.759812
H	-1.537821	1.792603	0.183666
H	-4.797703	4.529068	0.676610
H	-3.370768	6.367655	-0.148463
H	-1.022239	5.932300	-0.790969
H	0.215504	3.080637	1.877464
H	1.994078	2.383544	-1.965380
H	1.899837	1.633628	2.912275
H	3.705092	0.955954	-0.908494
H	3.660105	0.564484	1.543607

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	1.931622
F2	C24	1.340209
F3	C24	1.338181
O4	C8	1.402865
O4	C14	1.403264
O5	C17	1.396629
O5	C24	1.336229
O6	C25	1.365653
O6	C21	1.367033
C7	C8	1.533953
C7	C9	1.525553
C7	C10	1.532579
C7	C11	1.530518
C8	H31	1.100319
C8	H32	1.100231
C9	C12	1.396393
C9	C13	1.394250
C10	H35	1.088724
C10	H34	1.091823
C10	H33	1.091452
C11	H38	1.091083
C11	H36	1.091101
C11	H37	1.091027
C12	C15	1.386486
C12	H39	1.080377
C13	H40	1.081139
C13	C16	1.387631
C14	C18	1.502896
C14	H42	1.099925
C14	H41	1.098209
C15	H43	1.081883
C15	C17	1.382539
C16	C17	1.380201
C16	H44	1.082560
C18	C20	1.390239
C18	C19	1.392293
C19	H45	1.083021
C19	C21	1.387638
C20	C22	1.388006
C20	H46	1.083161
C21	C23	1.388656
C22	H47	1.082309
C22	C23	1.385429
C23	H48	1.082730
C25	C26	1.389752
C25	C27	1.389820
C26	C28	1.388287
C26	H49	1.082352
C27	C29	1.386527
C27	H50	1.083051
C28	H51	1.082479
C28	C30	1.387179
C29	H52	1.082430
C29	C30	1.388439
C30	H53	1.081598

Solvation input


CPCM Dielectric	-0.02182582Eh
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	-3928.11300519	Eh
Nuclear Repulsion	3525.97701993	Eh
Electronic Energy	-7454.09002511	Eh
One Electron Energy	-12449.52855747	Eh
Two Electron Energy	4995.43853236	Eh
Potential Energy	-7846.91954598	Eh
Kinetic Energy	3918.80654079	Eh
Virial Ratio	2.00237482
Dispersion correction	-0.031734553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-90.85740	88.92370	-1.93370
y	38.99771	-39.10695	-0.10923
z	9.62327	-8.37778	1.24548
μ [Debye]			5.85297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11300519	Eh
Final Single Point Energy	-3928.14473974
CPCM Dielectric	-0.02182582	Eh
Nuclear Repulsion	3525.97701993	Eh
Dispersion correction	-0.031734553	Eh

Report data

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