Halfenprox_CONF156_octanol

Title:	Halfenprox_CONF156_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418909
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_CONF156_octanol
Br	1.638729	-0.425567	-2.247413
F	3.284925	-2.550300	-2.242352
F	3.196144	-1.525288	-0.361787
O	-3.257122	0.478754	0.564748
O	1.574994	-2.903957	-0.999531
O	1.123266	2.846732	-0.049309
C	-3.372442	-1.688419	1.566668
C	-4.063129	-0.667935	0.655231
C	-2.025188	-2.030497	0.939077
C	-4.265820	-2.930447	1.648623
C	-3.234764	-1.109340	2.975191
C	-0.812130	-1.648096	1.504360
C	-1.978105	-2.707583	-0.281469
C	-3.516637	1.298595	-0.544439
C	0.404595	-1.915017	0.887383
C	-0.779454	-2.976786	-0.918208
C	0.405175	-2.568998	-0.330211
C	-2.475079	2.381239	-0.594287
C	-1.150091	2.084256	-0.288997
C	-2.820709	3.678147	-0.957360
C	-0.195056	3.090357	-0.317669
C	-1.850564	4.668740	-1.013207
C	-0.535230	4.386043	-0.680434
C	2.453295	-1.974142	-1.380972
C	1.504535	2.096345	1.024961
C	0.743095	1.968943	2.181703
C	2.754905	1.496386	0.938046
C	1.239648	1.222118	3.241728
C	3.241757	0.764303	2.009413
C	2.485396	0.615116	3.164354
H	-4.226610	-1.108716	-0.338037
H	-5.055051	-0.419099	1.059975
H	-3.804028	-3.703059	2.265048
H	-5.226457	-2.678401	2.102180
H	-4.475424	-3.366754	0.671269
H	-2.762354	-1.822688	3.653050
H	-4.224212	-0.885235	3.378205
H	-2.656055	-0.186300	3.008599
H	-0.786624	-1.127507	2.451478
H	-2.891773	-3.026203	-0.766858
H	-3.485630	0.709207	-1.472556
H	-4.517922	1.746698	-0.492447
H	1.321926	-1.614119	1.375458
H	-0.766279	-3.497427	-1.867260
H	-0.865570	1.074178	-0.020656
H	-3.851199	3.917683	-1.189896
H	-2.123903	5.677268	-1.295280
H	0.221746	5.160070	-0.701245
H	-0.224632	2.445034	2.271467
H	3.343535	1.612217	0.037281
H	0.642634	1.124672	4.139564
H	4.218502	0.303682	1.936243
H	2.864623	0.036321	3.996285

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	1.952517
F2	C24	1.328737
F3	C24	1.338668
O4	C14	1.403490
O4	C8	1.404539
O5	C24	1.334716
O5	C17	1.388763
O6	C25	1.364735
O6	C21	1.367239
C7	C11	1.529125
C7	C10	1.532147
C7	C8	1.532695
C7	C9	1.525117
C8	H32	1.099839
C8	H31	1.098906
C9	C12	1.391864
C9	C13	1.396565
C10	H33	1.090945
C10	H34	1.091817
C10	H35	1.090650
C11	H36	1.091572
C11	H37	1.091628
C11	H38	1.089965
C12	C15	1.390082
C12	H39	1.081062
C13	H40	1.082548
C13	C16	1.383716
C14	H42	1.098213
C14	C18	1.503145
C14	H41	1.099882
C15	H43	1.081782
C15	C17	1.382109
C16	H44	1.082562
C16	C17	1.383972
C18	C20	1.390414
C18	C19	1.391759
C19	H45	1.083151
C19	C21	1.387499
C20	H46	1.083217
C20	C22	1.387651
C21	C23	1.387847
C22	H47	1.082316
C22	C23	1.385914
C23	H48	1.082850
C25	C26	1.390710
C25	C27	1.389579
C26	C28	1.388512
C26	H49	1.082227
C27	H50	1.082257
C27	C29	1.385928
C28	C30	1.387922
C28	H51	1.082604
C29	C30	1.388606
C29	H52	1.082385
C30	H53	1.082093

Solvation input


CPCM Dielectric	-0.02208196Eh
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	-3928.11450914	Eh
Nuclear Repulsion	3709.00259720	Eh
Electronic Energy	-7637.11710634	Eh
One Electron Energy	-12815.79880609	Eh
Two Electron Energy	5178.68169975	Eh
Potential Energy	-7846.89457555	Eh
Kinetic Energy	3918.78006641	Eh
Virial Ratio	2.00238198
Dispersion correction	-0.034234533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.93416	55.63132	-2.30284
y	8.38611	-8.69748	-0.31137
z	46.57304	-46.07320	0.49984
μ [Debye]			6.04171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11450914	Eh
Final Single Point Energy	-3928.14874367
CPCM Dielectric	-0.02208196	Eh
Nuclear Repulsion	3709.0025972	Eh
Dispersion correction	-0.034234533	Eh

Report data

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