Halfenprox_CONF116_octanol

Title:	Halfenprox_CONF116_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412101
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_CONF116_octanol
Br	1.869370	-3.874899	0.698320
F	3.614498	-1.921157	1.305269
F	2.959781	-1.894873	-0.735403
O	-3.588906	1.428570	-1.245406
O	1.672686	-1.114805	0.907758
O	1.046546	2.238552	1.059610
C	-3.721912	-0.953894	-0.933127
C	-4.281279	0.418620	-0.548324
C	-2.268600	-1.015244	-0.480569
C	-3.877247	-1.176072	-2.438443
C	-4.557313	-2.017764	-0.212912
C	-1.957179	-1.072639	0.879472
C	-1.206156	-0.959298	-1.376518
C	-3.567624	2.674344	-0.589191
C	-0.647902	-1.118695	1.325023
C	0.116213	-0.986630	-0.951976
C	0.380681	-1.090069	0.400234
C	-2.559198	2.715349	0.530684
C	-1.221213	2.449243	0.249786
C	-2.942163	3.003448	1.834645
C	-0.277180	2.513197	1.263316
C	-1.992856	3.040624	2.847993
C	-0.657606	2.804230	2.568314
C	2.545842	-2.048259	0.529291
C	1.706957	2.670806	-0.054605
C	2.798451	1.909579	-0.455717
C	1.376465	3.837138	-0.735867
C	3.548184	2.306600	-1.552139
C	2.131641	4.216159	-1.837655
C	3.214512	3.455763	-2.256237
H	-5.353263	0.460374	-0.789172
H	-4.194839	0.550952	0.537874
H	-3.489234	-2.151453	-2.735463
H	-4.934745	-1.151760	-2.706799
H	-3.375959	-0.421748	-3.044057
H	-4.168061	-3.017618	-0.408812
H	-5.589932	-1.991388	-0.565207
H	-4.582705	-1.878076	0.868396
H	-2.744467	-1.085150	1.622188
H	-1.385744	-0.889736	-2.439740
H	-3.305340	3.415636	-1.347169
H	-4.559745	2.945627	-0.209466
H	-0.429002	-1.175893	2.383488
H	0.906844	-0.915832	-1.685523
H	-0.922899	2.205522	-0.763072
H	-3.983365	3.198799	2.059855
H	-2.293768	3.261046	3.864172
H	0.087952	2.841731	3.352806
H	3.067444	1.019256	0.096324
H	0.544432	4.453393	-0.420059
H	4.395911	1.706605	-1.857674
H	1.867677	5.122197	-2.367945
H	3.795782	3.759340	-3.117004

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	1.955198
F2	C24	1.326771
F3	C24	1.339524
O4	C8	1.409008
O4	C14	1.408199
O5	C17	1.388333
O5	C24	1.333032
O6	C25	1.365453
O6	C21	1.367178
C7	C8	1.531261
C7	C10	1.529532
C7	C11	1.532457
C7	C9	1.523381
C8	H31	1.099500
C8	H32	1.097638
C9	C13	1.390914
C9	C12	1.396420
C10	H33	1.090937
C10	H34	1.091287
C10	H35	1.089524
C11	H37	1.091380
C11	H38	1.090589
C11	H36	1.090689
C12	H39	1.082407
C12	C15	1.383779
C13	C16	1.389116
C13	H40	1.080524
C14	C18	1.507556
C14	H41	1.092171
C14	H42	1.096398
C15	C17	1.383487
C15	H43	1.082376
C16	C17	1.381707
C16	H44	1.080833
C18	C20	1.389236
C18	C19	1.392810
C19	H45	1.083639
C19	C21	1.386554
C20	C22	1.389043
C20	H46	1.083043
C21	C23	1.390124
C22	H47	1.082476
C22	C23	1.384556
C23	H48	1.082908
C25	C27	1.390566
C25	C26	1.389862
C26	H49	1.081564
C26	C28	1.386314
C27	H50	1.082490
C27	C29	1.388483
C28	C30	1.388404
C28	H51	1.082583
C29	C30	1.387812
C29	H52	1.082492
C30	H53	1.082106

Solvation input


CPCM Dielectric	-0.02348368Eh
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	-3928.11519454	Eh
Nuclear Repulsion	3624.26808015	Eh
Electronic Energy	-7552.38327469	Eh
One Electron Energy	-12646.43455770	Eh
Two Electron Energy	5094.05128301	Eh
Potential Energy	-7846.92673903	Eh
Kinetic Energy	3918.81154449	Eh
Virial Ratio	2.00237410
Dispersion correction	-0.033823423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.68715	59.61195	-2.07520
y	58.86071	-58.18934	0.67137
z	-17.05200	16.97216	-0.07984
μ [Debye]			5.54764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11519454	Eh
Final Single Point Energy	-3928.14901796
CPCM Dielectric	-0.02348368	Eh
Nuclear Repulsion	3624.26808015	Eh
Dispersion correction	-0.033823423	Eh

Report data

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