Halfenprox_CONF82_octanol

Title:	Halfenprox_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411992
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_CONF82_octanol
Br	2.731209	-2.899058	-1.885632
F	2.283609	-3.858039	0.572199
F	3.984065	-2.537352	0.457917
O	-3.554247	0.627133	1.425214
O	2.036426	-1.649176	0.499084
O	0.196953	3.161284	-0.959544
C	-3.653209	-1.400454	0.154568
C	-4.042107	0.078644	0.223078
C	-2.135841	-1.510699	0.253514
C	-4.132035	-1.950126	-1.193289
C	-4.372156	-2.166820	1.264754
C	-1.330475	-0.925954	-0.725681
C	-1.497886	-2.152080	1.311333
C	-3.849948	1.986918	1.599988
C	0.051867	-0.982015	-0.662567
C	-0.113267	-2.226128	1.390744
C	0.647736	-1.644590	0.396131
C	-3.069572	2.907143	0.692664
C	-1.773347	2.583461	0.306352
C	-3.632772	4.105513	0.265896
C	-1.053721	3.461933	-0.492515
C	-2.902245	4.977222	-0.527937
C	-1.606875	4.664081	-0.909563
C	2.727048	-2.703918	0.065516
C	1.162503	2.658791	-0.135979
C	2.172143	1.927019	-0.750682
C	1.198783	2.895369	1.232830
C	3.213515	1.420679	0.010546
C	2.243013	2.371450	1.982905
C	3.251078	1.631617	1.382553
H	-3.639973	0.613284	-0.647382
H	-5.137101	0.170342	0.174537
H	-3.700827	-1.415396	-2.040459
H	-3.869993	-3.004027	-1.297598
H	-5.217974	-1.870043	-1.274987
H	-5.451732	-2.067209	1.138142
H	-4.128268	-1.804114	2.263319
H	-4.140008	-3.232696	1.230707
H	-1.777846	-0.399805	-1.559591
H	-2.072228	-2.607351	2.105813
H	-4.924403	2.179864	1.478649
H	-3.605219	2.219272	2.640465
H	0.649537	-0.502528	-1.425560
H	0.355014	-2.713317	2.235970
H	-1.329082	1.647198	0.622607
H	-4.647247	4.356258	0.552184
H	-3.344129	5.909111	-0.856121
H	-1.032823	5.337247	-1.533749
H	2.139242	1.758901	-1.820042
H	0.430642	3.481280	1.720165
H	3.993610	0.847540	-0.473423
H	2.265645	2.554199	3.049512
H	4.059459	1.226474	1.976565

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	1.960886
F2	C24	1.336174
F3	C24	1.327334
O4	C14	1.402498
O4	C8	1.408538
O5	C17	1.392509
O5	C24	1.333199
O6	C25	1.364934
O6	C21	1.368463
C7	C8	1.530904
C7	C10	1.532362
C7	C9	1.524582
C7	C11	1.528632
C8	H32	1.099898
C8	H31	1.097840
C9	C13	1.391883
C9	C12	1.396196
C10	H33	1.090676
C10	H35	1.091948
C10	H34	1.090987
C11	H37	1.090032
C11	H36	1.091530
C11	H38	1.091395
C12	C15	1.384917
C12	H39	1.082765
C13	C16	1.388870
C13	H40	1.080897
C14	H42	1.093834
C14	H41	1.098365
C14	C18	1.509648
C15	C17	1.383802
C15	H43	1.081330
C16	C17	1.380785
C16	H44	1.082149
C18	C20	1.391192
C18	C19	1.390757
C19	H45	1.083502
C19	C21	1.388439
C20	H46	1.083510
C20	C22	1.386981
C21	C23	1.387468
C22	C23	1.386246
C22	H47	1.082305
C23	H48	1.082726
C25	C26	1.390224
C25	C27	1.389577
C26	C28	1.385750
C26	H49	1.082994
C27	C29	1.388352
C27	H50	1.082048
C28	C30	1.388636
C28	H51	1.082249
C29	H52	1.082386
C29	C30	1.387073
C30	H53	1.081883

Solvation input


CPCM Dielectric	-0.02287685Eh
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	-3928.11559690	Eh
Nuclear Repulsion	3576.42369724	Eh
Electronic Energy	-7504.53929414	Eh
One Electron Energy	-12550.40811314	Eh
Two Electron Energy	5045.86881900	Eh
Potential Energy	-7846.91750521	Eh
Kinetic Energy	3918.80190831	Eh
Virial Ratio	2.00237667
Dispersion correction	-0.032450271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-72.61590	70.51630	-2.09960
y	46.22087	-45.68195	0.53891
z	24.79211	-24.59471	0.19740
μ [Debye]			5.53255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.1155969	Eh
Final Single Point Energy	-3928.14804717
CPCM Dielectric	-0.02287685	Eh
Nuclear Repulsion	3576.42369724	Eh
Dispersion correction	-0.032450271	Eh

Report data

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