Halfenprox_CONF501_octanol

Title:	Halfenprox_CONF501_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412014
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF501_octanol
Br	2.123462	-5.056035	0.144990
F	3.610137	-3.028048	-0.788010
F	3.169273	-4.504937	-2.277172
O	-3.805393	1.672603	0.526785
O	1.618273	-3.125619	-1.778373
O	-0.323854	5.340193	0.287050
C	-2.335569	-0.163818	1.060228
C	-2.855060	0.790786	-0.025475
C	-1.255321	-1.002187	0.385687
C	-3.465833	-1.063099	1.573060
C	-1.781983	0.646419	2.233498
C	-1.588352	-1.870531	-0.656845
C	0.090217	-0.899537	0.724748
C	-4.341659	2.584663	-0.392930
C	-0.622679	-2.589240	-1.339118
C	1.078164	-1.602118	0.046494
C	0.708109	-2.441375	-0.987455
C	-3.376966	3.660501	-0.832088
C	-2.283216	4.002264	-0.048101
C	-3.600470	4.345617	-2.023659
C	-1.409302	4.992843	-0.474666
C	-2.742946	5.360191	-2.419199
C	-1.630509	5.684481	-1.654124
C	2.640219	-3.814679	-1.274408
C	0.532153	4.358639	0.703447
C	0.850414	3.263485	-0.092490
C	1.122821	4.520064	1.949667
C	1.764435	2.328977	0.373415
C	2.038383	3.579855	2.399519
C	2.359597	2.477626	1.618855
H	-2.005246	1.340814	-0.451363
H	-3.310639	0.219785	-0.846643
H	-3.090261	-1.778740	2.306462
H	-4.243168	-0.473091	2.060231
H	-3.942019	-1.628765	0.771192
H	-1.327185	-0.002827	2.983758
H	-2.580759	1.195025	2.730973
H	-1.030691	1.375131	1.920146
H	-2.620826	-1.996458	-0.957189
H	0.407081	-0.247834	1.526323
H	-4.733137	2.067760	-1.279953
H	-5.199577	3.049798	0.101013
H	-0.901048	-3.253663	-2.147109
H	2.110226	-1.459557	0.333425
H	-2.099986	3.493726	0.890866
H	-4.447913	4.083072	-2.646143
H	-2.925726	5.891224	-3.344574
H	-0.942078	6.457482	-1.971462
H	0.403703	3.139048	-1.071051
H	0.869442	5.378417	2.559380
H	2.014771	1.480824	-0.250966
H	2.497577	3.709537	3.371190
H	3.070941	1.743828	1.974529

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	1.955171
F2	C24	1.340191
F3	C24	1.327362
O4	C14	1.401895
O4	C8	1.409158
O5	C24	1.331600
O5	C17	1.386413
O6	C25	1.367327
O6	C21	1.370788
C7	C9	1.524731
C7	C11	1.529544
C7	C10	1.532710
C7	C8	1.536194
C8	H32	1.099050
C8	H31	1.098224
C9	C13	1.391392
C9	C12	1.397070
C10	H34	1.090731
C10	H33	1.091364
C10	H35	1.090744
C11	H37	1.089263
C11	H36	1.091445
C11	H38	1.092543
C12	H39	1.082620
C12	C15	1.383677
C13	C16	1.389132
C13	H40	1.080575
C14	C18	1.510271
C14	H42	1.093779
C14	H41	1.098751
C15	C17	1.384387
C15	H43	1.082496
C16	H44	1.080650
C16	C17	1.382152
C18	C19	1.388426
C18	C20	1.392544
C19	C21	1.388139
C19	H45	1.083440
C20	H46	1.083779
C20	C22	1.386059
C21	C23	1.385069
C22	H47	1.082462
C22	C23	1.388532
C23	H48	1.082669
C25	C26	1.390744
C25	C27	1.388528
C26	C28	1.387735
C26	H49	1.082874
C27	C29	1.387304
C27	H50	1.082922
C28	H51	1.082536
C28	C30	1.388321
C29	C30	1.388353
C29	H52	1.082507
C30	H53	1.082115

Solvation input


CPCM Dielectric	-0.02156672Eh
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	-3928.11457223	Eh
Nuclear Repulsion	3411.74760236	Eh
Electronic Energy	-7339.86217460	Eh
One Electron Energy	-12219.61013085	Eh
Two Electron Energy	4879.74795625	Eh
Potential Energy	-7846.90440879	Eh
Kinetic Energy	3918.78983656	Eh
Virial Ratio	2.00237949
Dispersion correction	-0.030782403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.57341	56.39994	-1.17347
y	85.78005	-85.56061	0.21944
z	10.46334	-10.70742	-0.24408
μ [Debye]			3.09721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11457223	Eh
Final Single Point Energy	-3928.14535464
CPCM Dielectric	-0.02156672	Eh
Nuclear Repulsion	3411.74760236	Eh
Dispersion correction	-0.030782403	Eh

Report data

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