Halfenprox_CONF64_octanol

Title:	Halfenprox_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411998
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_CONF64_octanol
Br	2.722177	-2.511250	-1.515642
F	2.215823	-3.261080	0.997842
F	3.710488	-1.714395	0.852323
O	-4.349108	0.352792	0.917649
O	1.662533	-1.133729	0.658078
O	0.331384	2.209989	1.400167
C	-3.904731	-1.528413	-0.510184
C	-4.457644	-0.103275	-0.410879
C	-2.415789	-1.484968	-0.189330
C	-4.121726	-2.019329	-1.946531
C	-4.684298	-2.452484	0.425083
C	-1.875330	-2.039945	0.966705
C	-1.543656	-0.820159	-1.053310
C	-4.483706	1.743387	1.060342
C	-0.517787	-1.953065	1.252017
C	-0.189139	-0.723656	-0.789612
C	0.313545	-1.299720	0.363438
C	-3.220218	2.501488	0.734907
C	-1.984122	1.999488	1.131639
C	-3.276364	3.728629	0.084742
C	-0.829680	2.730854	0.900763
C	-2.114227	4.455094	-0.139859
C	-0.882995	3.969580	0.271573
C	2.530331	-2.110703	0.392751
C	1.495333	2.204450	0.689649
C	1.555300	2.264040	-0.697427
C	2.658742	2.058848	1.437063
C	2.789425	2.170287	-1.327456
C	3.881298	1.957284	0.792817
C	3.955642	2.015095	-0.592760
H	-3.911328	0.552523	-1.101823
H	-5.510093	-0.095527	-0.729626
H	-5.188108	-2.078836	-2.172831
H	-3.669886	-1.362298	-2.690431
H	-3.699245	-3.015716	-2.084354
H	-4.327243	-3.481482	0.352519
H	-5.739064	-2.454567	0.143881
H	-4.630227	-2.155078	1.471992
H	-2.506664	-2.553029	1.678728
H	-1.917091	-0.351019	-1.954324
H	-5.316119	2.132233	0.459520
H	-4.745576	1.921499	2.107429
H	-0.131079	-2.373598	2.171045
H	0.460431	-0.192375	-1.471226
H	-1.909697	1.044330	1.638227
H	-4.230831	4.122893	-0.243086
H	-2.165640	5.414475	-0.638488
H	0.015102	4.551178	0.106369
H	0.658375	2.369750	-1.293397
H	2.599607	2.009882	2.517363
H	2.830801	2.212098	-2.408426
H	4.781700	1.836239	1.381323
H	4.911395	1.937230	-1.093882

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	1.959389
F2	C24	1.337317
F3	C24	1.327041
O4	C14	1.404362
O4	C8	1.408816
O5	C24	1.333398
O5	C17	1.390732
O6	C25	1.363688
O6	C21	1.367031
C7	C8	1.531859
C7	C10	1.533355
C7	C9	1.523740
C7	C11	1.528514
C8	H32	1.099686
C8	H31	1.098151
C9	C12	1.391586
C9	C13	1.396083
C10	H35	1.090996
C10	H33	1.091752
C10	H34	1.090521
C11	H36	1.091600
C11	H38	1.089675
C11	H37	1.091609
C12	C15	1.389919
C12	H39	1.081117
C13	C16	1.383317
C13	H40	1.082300
C14	C18	1.508982
C14	H42	1.093934
C14	H41	1.097770
C15	H43	1.082129
C15	C17	1.381139
C16	H44	1.081110
C16	C17	1.383497
C18	C19	1.391881
C18	C20	1.389871
C19	H45	1.083742
C19	C21	1.385978
C20	C22	1.388798
C20	H46	1.083477
C21	C23	1.390383
C22	H47	1.082444
C22	C23	1.385977
C23	H48	1.082648
C25	C27	1.390449
C25	C26	1.389650
C26	C28	1.388809
C26	H49	1.082049
C27	C29	1.385645
C27	H50	1.083025
C28	H51	1.082569
C28	C30	1.387056
C29	C30	1.388774
C29	H52	1.082458
C30	H53	1.081966

Solvation input


CPCM Dielectric	-0.02395953Eh
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	-3928.11523534	Eh
Nuclear Repulsion	3645.19278989	Eh
Electronic Energy	-7573.30802523	Eh
One Electron Energy	-12688.53447195	Eh
Two Electron Energy	5115.22644672	Eh
Potential Energy	-7846.91198944	Eh
Kinetic Energy	3918.79675410	Eh
Virial Ratio	2.00237789
Dispersion correction	-0.034155849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.30024	69.51800	-1.78224
y	38.52691	-37.78317	0.74374
z	8.96381	-10.06537	-1.10156
μ [Debye]			5.65112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11523534	Eh
Final Single Point Energy	-3928.14939119
CPCM Dielectric	-0.02395953	Eh
Nuclear Repulsion	3645.19278989	Eh
Dispersion correction	-0.034155849	Eh

Report data

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