Halfenprox_CONF170_octanol

Title:	Halfenprox_CONF170_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418901
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_CONF170_octanol
Br	3.122487	-2.626987	-1.068610
F	3.373123	-3.256248	1.527735
F	2.785281	-1.217934	1.195892
O	-3.472142	0.924827	0.145228
O	1.329462	-2.889242	1.040939
O	0.715634	3.416473	1.333745
C	-3.573717	-1.051928	-1.223060
C	-4.242651	-0.215754	-0.122727
C	-2.229901	-1.550631	-0.701301
C	-3.407623	-0.217246	-2.496939
C	-4.530496	-2.203810	-1.540187
C	-2.097295	-2.799392	-0.094220
C	-1.091559	-0.747566	-0.743586
C	-3.876223	1.654000	1.273768
C	-0.895012	-3.221707	0.448507
C	0.119647	-1.137784	-0.187419
C	0.205805	-2.384123	0.410476
C	-2.890818	2.764486	1.513004
C	-1.532468	2.550921	1.298591
C	-3.324433	4.004967	1.968716
C	-0.630724	3.584819	1.506796
C	-2.408908	5.020314	2.205961
C	-1.058324	4.823663	1.962924
C	2.572933	-2.480232	0.805180
C	1.216512	2.762217	0.244438
C	2.453787	2.151139	0.410953
C	0.583010	2.741309	-0.993209
C	3.057617	1.518092	-0.664595
C	1.194614	2.091211	-2.056727
C	2.429236	1.476777	-1.901975
H	-5.254693	0.067935	-0.448412
H	-4.357640	-0.830016	0.782578
H	-4.383643	0.118901	-2.852341
H	-2.794738	0.672036	-2.360580
H	-2.954580	-0.811392	-3.292396
H	-5.446495	-1.813354	-1.986129
H	-4.824335	-2.769004	-0.654422
H	-4.090829	-2.902384	-2.253566
H	-2.938143	-3.476160	-0.032617
H	-1.121481	0.226528	-1.210568
H	-4.882964	2.072759	1.141376
H	-3.924012	1.001917	2.158253
H	-0.816850	-4.199307	0.907255
H	0.948829	-0.445559	-0.233870
H	-1.176648	1.582333	0.970337
H	-4.380197	4.180775	2.135917
H	-2.750901	5.982534	2.564593
H	-0.342459	5.619674	2.125051
H	2.942444	2.181692	1.376969
H	-0.374561	3.223979	-1.140712
H	4.025223	1.052343	-0.531145
H	0.694526	2.071289	-3.016734
H	2.897210	0.972246	-2.736784

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	1.958223
F2	C24	1.328379
F3	C24	1.338336
O4	C14	1.403060
O4	C8	1.402287
O5	C17	1.383920
O5	C24	1.330072
O6	C21	1.367833
O6	C25	1.365840
C7	C9	1.525378
C7	C10	1.532008
C7	C11	1.530630
C7	C8	1.535380
C8	H32	1.100053
C8	H31	1.100354
C9	C12	1.394825
C9	C13	1.393745
C10	H33	1.091751
C10	H35	1.091334
C10	H34	1.088597
C11	H36	1.091043
C11	H38	1.090973
C11	H37	1.091039
C12	H39	1.081127
C12	C15	1.385058
C13	H40	1.080660
C13	C16	1.388745
C14	C18	1.503807
C14	H41	1.098369
C14	H42	1.099914
C15	C17	1.383760
C15	H43	1.082710
C16	C17	1.385014
C16	H44	1.081146
C18	C20	1.390859
C18	C19	1.391653
C19	H45	1.082830
C19	C21	1.387601
C20	C22	1.387588
C20	H46	1.083283
C21	C23	1.387670
C22	H47	1.082332
C22	C23	1.386296
C23	H48	1.082766
C25	C26	1.389962
C25	C27	1.390515
C26	H49	1.083008
C26	C28	1.386421
C27	C29	1.388437
C27	H50	1.082437
C28	C30	1.388409
C28	H51	1.082124
C29	C30	1.387721
C29	H52	1.082635
C30	H53	1.081877

Solvation input


CPCM Dielectric	-0.02062572Eh
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	-3928.11365226	Eh
Nuclear Repulsion	3580.59098388	Eh
Electronic Energy	-7508.70463614	Eh
One Electron Energy	-12558.40276987	Eh
Two Electron Energy	5049.69813373	Eh
Potential Energy	-7846.88601157	Eh
Kinetic Energy	3918.77235931	Eh
Virial Ratio	2.00238373
Dispersion correction	-0.032492604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-77.45010	75.16744	-2.28267
y	42.10051	-42.16944	-0.06893
z	-0.92688	0.50665	-0.42023
μ [Debye]			5.90218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11365226	Eh
Final Single Point Energy	-3928.14614486
CPCM Dielectric	-0.02062572	Eh
Nuclear Repulsion	3580.59098388	Eh
Dispersion correction	-0.032492604	Eh

Report data

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