Halfenprox_CONF99_octanol

Title:	Halfenprox_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460376
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_CONF99_octanol
Br	2.149056	-3.852970	-0.823515
F	3.648125	-1.679171	-0.343650
F	2.277863	-1.427169	-1.977624
O	-4.033029	0.858327	-0.822684
O	1.604062	-1.304372	0.137477
O	0.781721	1.977499	0.259930
C	-4.089342	-1.207868	0.412040
C	-4.444671	0.283025	0.395282
C	-2.573015	-1.326029	0.311487
C	-4.809483	-1.928733	-0.728761
C	-4.603690	-1.787487	1.733731
C	-1.763045	-1.020608	1.407319
C	-1.929798	-1.653280	-0.876477
C	-3.938877	2.262119	-0.790665
C	-0.383107	-1.047048	1.322520
C	-0.544104	-1.669266	-0.993223
C	0.221957	-1.366170	0.117521
C	-2.752893	2.744228	0.007733
C	-1.496389	2.194616	-0.231036
C	-2.892483	3.725212	0.981850
C	-0.401077	2.613435	0.507764
C	-1.787582	4.143199	1.712672
C	-0.537729	3.587084	1.492220
C	2.401234	-1.912189	-0.736077
C	1.972420	2.640768	0.366047
C	3.030672	1.951559	0.941731
C	2.153334	3.924615	-0.135645
C	4.280273	2.550400	1.010901
C	3.405506	4.515582	-0.047461
C	4.473136	3.835235	0.523027
H	-5.529952	0.404697	0.526918
H	-3.962631	0.775844	1.250019
H	-4.566292	-2.992859	-0.738241
H	-5.889409	-1.841779	-0.595198
H	-4.576598	-1.526442	-1.713959
H	-4.323710	-2.836854	1.837077
H	-5.693137	-1.731573	1.771883
H	-4.226090	-1.254795	2.607195
H	-2.203372	-0.744723	2.356429
H	-2.500332	-1.896651	-1.761548
H	-3.842006	2.584340	-1.830778
H	-4.858558	2.717981	-0.401180
H	0.222561	-0.805417	2.186771
H	-0.115790	-1.900456	-1.957485
H	-1.362736	1.430832	-0.988877
H	-3.866478	4.156445	1.179322
H	-1.902095	4.899592	2.478490
H	0.309776	3.906904	2.084960
H	2.877716	0.953081	1.330375
H	1.332896	4.461156	-0.595763
H	5.104344	2.007584	1.455657
H	3.545647	5.515630	-0.437406
H	5.447636	4.301652	0.582622

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	1.959048
F2	C24	1.327793
F3	C24	1.338620
O4	C14	1.407310
O4	C8	1.408497
O5	C17	1.383630
O5	C24	1.329670
O6	C25	1.367096
O6	C21	1.365594
C7	C9	1.524244
C7	C11	1.532116
C7	C10	1.529600
C7	C8	1.532743
C8	H31	1.099985
C8	H32	1.098093
C9	C12	1.396489
C9	C13	1.389993
C10	H33	1.091602
C10	H34	1.091623
C10	H35	1.089352
C11	H38	1.090542
C11	H37	1.091548
C11	H36	1.090981
C12	H39	1.082040
C12	C15	1.382794
C13	H40	1.080782
C13	C16	1.390695
C14	C18	1.508783
C14	H41	1.093181
C14	H42	1.097872
C15	H43	1.082658
C15	C17	1.385628
C16	H44	1.080140
C16	C17	1.382920
C18	C19	1.392080
C18	C20	1.389503
C19	C21	1.385981
C19	H45	1.084229
C20	C22	1.389108
C20	H46	1.083339
C21	C23	1.391337
C22	H47	1.082461
C22	C23	1.385639
C23	H48	1.082539
C25	C27	1.390211
C25	C26	1.387919
C26	H49	1.082311
C26	C28	1.387407
C27	C29	1.387427
C27	H50	1.082914
C28	C30	1.387811
C28	H51	1.082382
C29	C30	1.388583
C29	H52	1.082494
C30	H53	1.082010

Solvation input


CPCM Dielectric	-0.02237143Eh
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	-3928.11480921	Eh
Nuclear Repulsion	3559.44419755	Eh
Electronic Energy	-7487.55900677	Eh
One Electron Energy	-12516.90062700	Eh
Two Electron Energy	5029.34162023	Eh
Potential Energy	-7846.89866496	Eh
Kinetic Energy	3918.78385575	Eh
Virial Ratio	2.00238108
Dispersion correction	-0.031960804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.81874	62.28140	-1.53734
y	58.17833	-57.13514	1.04318
z	19.79269	-18.88958	0.90311
μ [Debye]			5.25068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11480921	Eh
Final Single Point Energy	-3928.14677002
CPCM Dielectric	-0.02237143	Eh
Nuclear Repulsion	3559.44419755	Eh
Dispersion correction	-0.031960804	Eh

Report data

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