Halfenprox_CONF21_octanol

Title:	Halfenprox_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418895
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_CONF21_octanol
Br	2.452081	-3.273760	-1.213701
F	3.842484	-1.115007	-0.440894
F	2.424735	-0.699425	-1.999725
O	-4.259164	0.692693	-0.479229
O	1.790434	-0.923868	0.115459
O	0.469091	2.413691	-0.396303
C	-3.871489	-1.454735	0.545695
C	-4.427017	-0.036162	0.714259
C	-2.359091	-1.358298	0.378241
C	-4.547927	-2.149368	-0.637754
C	-4.232602	-2.239543	1.812556
C	-1.542961	-1.102673	1.482192
C	-1.733650	-1.453184	-0.860016
C	-4.359612	2.085143	-0.321316
C	-0.171445	-0.981110	1.361161
C	-0.358414	-1.307435	-1.012648
C	0.417817	-1.086614	0.111539
C	-3.090877	2.711073	0.202167
C	-1.858078	2.260862	-0.258983
C	-3.133105	3.760815	1.111829
C	-0.688577	2.869489	0.167961
C	-1.956064	4.368627	1.529067
C	-0.725757	3.936549	1.058885
C	2.600994	-1.352628	-0.845420
C	1.627072	2.295602	0.314492
C	1.665247	2.029406	1.677850
C	2.803056	2.379025	-0.420960
C	2.894124	1.846012	2.296711
C	4.021559	2.185827	0.210324
C	4.075319	1.920119	1.572160
H	-5.493964	-0.089822	0.975842
H	-3.916118	0.453283	1.554453
H	-4.177665	-3.169564	-0.756032
H	-5.623899	-2.210597	-0.463701
H	-4.406934	-1.635116	-1.587415
H	-3.788871	-3.235963	1.796107
H	-5.314861	-2.361232	1.884413
H	-3.906453	-1.744657	2.728005
H	-1.970654	-0.999872	2.470536
H	-2.311865	-1.636674	-1.754717
H	-4.576959	2.493434	-1.312531
H	-5.205428	2.358994	0.322681
H	0.441952	-0.806996	2.235692
H	0.053716	-1.362846	-2.009838
H	-1.796162	1.443434	-0.967138
H	-4.085682	4.109217	1.492499
H	-1.994011	5.192437	2.230310
H	0.182555	4.429393	1.381291
H	0.755683	1.949979	2.258679
H	2.758560	2.586117	-1.483013
H	2.921586	1.634515	3.358030
H	4.934033	2.246727	-0.368805
H	5.027794	1.770416	2.063249

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	1.961773
F2	C24	1.327178
F3	C24	1.337969
O4	C8	1.408481
O4	C14	1.404971
O5	C17	1.382237
O5	C24	1.328206
O6	C25	1.363853
O6	C21	1.366141
C7	C8	1.532767
C7	C11	1.533383
C7	C9	1.524693
C7	C10	1.529913
C8	H32	1.098408
C8	H31	1.099855
C9	C13	1.390489
C9	C12	1.396467
C10	H33	1.091734
C10	H35	1.089124
C10	H34	1.091677
C11	H38	1.090565
C11	H37	1.091447
C11	H36	1.090881
C12	C15	1.382202
C12	H39	1.081810
C13	C16	1.391335
C13	H40	1.080968
C14	H42	1.097785
C14	C18	1.508480
C14	H41	1.093823
C15	C17	1.385610
C15	H43	1.082301
C16	C17	1.383869
C16	H44	1.080421
C18	C19	1.391094
C18	C20	1.389686
C19	H45	1.083285
C19	C21	1.385800
C20	C22	1.388866
C20	H46	1.083373
C21	C23	1.390592
C22	H47	1.082518
C22	C23	1.386152
C23	H48	1.082530
C25	C26	1.389627
C25	C27	1.389528
C26	C28	1.388078
C26	H49	1.082117
C27	C29	1.385855
C27	H50	1.082970
C28	C30	1.387691
C28	H51	1.082536
C29	H52	1.082455
C29	C30	1.388556
C30	H53	1.082030

Solvation input


CPCM Dielectric	-0.02311820Eh
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	-3928.11377325	Eh
Nuclear Repulsion	3650.12238627	Eh
Electronic Energy	-7578.23615951	Eh
One Electron Energy	-12698.37293933	Eh
Two Electron Energy	5120.13677981	Eh
Potential Energy	-7846.90827642	Eh
Kinetic Energy	3918.79450318	Eh
Virial Ratio	2.00237810
Dispersion correction	-0.034549144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.82974	66.18498	-1.64477
y	42.99221	-42.61470	0.37751
z	28.42001	-27.10832	1.31169
μ [Debye]			5.43274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11377325	Eh
Final Single Point Energy	-3928.14832239
CPCM Dielectric	-0.0231182	Eh
Nuclear Repulsion	3650.12238627	Eh
Dispersion correction	-0.034549144	Eh

Report data

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