Halfenprox_CONF318_octanol

Title:	Halfenprox_CONF318_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412052
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_CONF318_octanol
Br	3.224635	-2.879951	2.144251
F	1.563082	-0.882863	1.466239
F	3.077855	-1.295626	-0.002496
O	-3.583342	0.876450	-0.388401
O	1.380791	-2.704891	0.203082
O	0.735567	3.065531	0.824268
C	-3.647585	-0.982488	-1.883421
C	-4.356351	-0.239990	-0.745763
C	-2.280009	-1.425074	-1.372473
C	-3.552449	-0.071860	-3.107862
C	-4.500100	-2.198931	-2.259131
C	-2.197580	-2.375221	-0.352471
C	-1.085331	-0.893374	-1.849923
C	-3.906659	1.451652	0.849099
C	-0.981743	-2.770538	0.176814
C	0.148277	-1.284137	-1.340326
C	0.182969	-2.219808	-0.324482
C	-2.866091	2.482211	1.188700
C	-1.535982	2.272584	0.838817
C	-3.219126	3.641658	1.871700
C	-0.585369	3.237788	1.138997
C	-2.252646	4.581145	2.198918
C	-0.931163	4.394599	1.821872
C	2.208184	-1.870103	0.840675
C	1.112808	2.651302	-0.420727
C	0.354995	2.877411	-1.564673
C	2.351525	2.027275	-0.510191
C	0.844497	2.461763	-2.795527
C	2.833253	1.632618	-1.749025
C	2.080694	1.838959	-2.897674
H	-5.362203	0.064214	-1.070385
H	-4.489478	-0.911616	0.114037
H	-3.083078	-0.585441	-3.948922
H	-4.554700	0.221816	-3.425491
H	-2.991388	0.843800	-2.921874
H	-4.678750	-2.865251	-1.414373
H	-4.019589	-2.782138	-3.046069
H	-5.475590	-1.880835	-2.632430
H	-3.096702	-2.817615	0.057158
H	-1.087784	-0.156179	-2.640843
H	-4.901222	1.917552	0.831930
H	-3.936124	0.682921	1.635447
H	-0.938944	-3.506509	0.969569
H	1.053731	-0.859791	-1.755009
H	-1.240151	1.364953	0.326663
H	-4.253543	3.814160	2.143403
H	-2.533068	5.480682	2.731569
H	-0.177196	5.136602	2.052535
H	-0.604590	3.375082	-1.512606
H	2.938426	1.868557	0.385765
H	0.250472	2.638918	-3.683093
H	3.803261	1.156865	-1.813957
H	2.456296	1.524385	-3.862332

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	1.937079
F2	C24	1.334964
F3	C24	1.340630
O4	C14	1.402426
O4	C8	1.404168
O5	C24	1.337152
O5	C17	1.395853
O6	C25	1.365251
O6	C21	1.368795
C7	C10	1.528905
C7	C11	1.532212
C7	C8	1.532292
C7	C9	1.525521
C8	H31	1.099844
C8	H32	1.099118
C9	C12	1.396416
C9	C13	1.392092
C10	H34	1.091623
C10	H33	1.091539
C10	H35	1.089869
C11	H36	1.090649
C11	H38	1.091842
C11	H37	1.091005
C12	H39	1.082557
C12	C15	1.383719
C13	H40	1.081211
C13	C16	1.390746
C14	C18	1.503384
C14	H41	1.098414
C14	H42	1.100072
C15	H43	1.082564
C15	C17	1.382445
C16	H44	1.082533
C16	C17	1.381529
C18	C20	1.391201
C18	C19	1.391241
C19	H45	1.083334
C19	C21	1.387585
C20	C22	1.387008
C20	H46	1.083327
C21	C23	1.387121
C22	H47	1.082368
C22	C23	1.386824
C23	H48	1.082700
C25	C27	1.389904
C25	C26	1.390690
C26	C28	1.388300
C26	H49	1.082216
C27	C29	1.386552
C27	H50	1.082766
C28	C30	1.387985
C28	H51	1.082600
C29	C30	1.388638
C29	H52	1.082346
C30	H53	1.081942

Solvation input


CPCM Dielectric	-0.02277345Eh
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	-3928.11290219	Eh
Nuclear Repulsion	3566.11712284	Eh
Electronic Energy	-7494.23002503	Eh
One Electron Energy	-12530.06719313	Eh
Two Electron Energy	5035.83716810	Eh
Potential Energy	-7846.90534991	Eh
Kinetic Energy	3918.79244771	Eh
Virial Ratio	2.00237840
Dispersion correction	-0.032030125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-77.52338	75.25408	-2.26930
y	41.80794	-42.04576	-0.23781
z	-43.21516	42.71614	-0.49901
μ [Debye]			5.93676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11290219	Eh
Final Single Point Energy	-3928.14493232
CPCM Dielectric	-0.02277345	Eh
Nuclear Repulsion	3566.11712284	Eh
Dispersion correction	-0.032030125	Eh

Report data

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