Halfenprox_CONF61_octanol

Title:	Halfenprox_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460362
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF61_octanol
Br	2.099339	-3.649741	-1.740014
F	3.299177	-2.034141	0.027521
F	3.821306	-1.600710	-2.010413
O	-3.982347	0.882063	-0.362856
O	1.920800	-0.912325	-1.314650
O	0.434042	3.356745	-0.304377
C	-3.358201	-1.113260	0.847621
C	-3.862501	0.332644	0.927178
C	-1.940620	-1.110966	0.283273
C	-4.302284	-1.960607	-0.010836
C	-3.404239	-1.668174	2.273995
C	-0.824463	-1.110829	1.118394
C	-1.707248	-1.049668	-1.092717
C	-4.336916	2.238043	-0.377336
C	0.470418	-1.064596	0.620323
C	-0.423279	-1.001238	-1.610719
C	0.656729	-1.014969	-0.747426
C	-3.200767	3.169728	-0.032179
C	-1.881219	2.809308	-0.282001
C	-3.471423	4.430259	0.491984
C	-0.860977	3.706750	-0.009462
C	-2.441512	5.322397	0.750931
C	-1.122897	4.965533	0.506198
C	2.805608	-1.904183	-1.211384
C	1.155899	2.637675	0.599855
C	2.396707	2.182182	0.163875
C	0.724261	2.369941	1.893645
C	3.206525	1.464431	1.027818
C	1.550380	1.649143	2.747452
C	2.790992	1.195218	2.326570
H	-4.839699	0.345328	1.432163
H	-3.171552	0.919903	1.547893
H	-3.970740	-3.000124	-0.038781
H	-5.307019	-1.947644	0.416474
H	-4.389366	-1.615238	-1.039522
H	-2.970277	-2.667740	2.326286
H	-4.439428	-1.742447	2.610642
H	-2.880479	-1.036670	2.993202
H	-0.940732	-1.145051	2.192798
H	-2.529853	-1.043832	-1.793375
H	-4.679178	2.455975	-1.393302
H	-5.188376	2.435163	0.287749
H	1.304103	-1.052414	1.308130
H	-0.266565	-0.949740	-2.680699
H	-1.636894	1.836828	-0.693757
H	-4.495966	4.718480	0.696426
H	-2.664412	6.301627	1.154633
H	-0.311775	5.653062	0.710276
H	2.720902	2.394041	-0.847645
H	-0.238727	2.713769	2.247985
H	4.170867	1.115521	0.681233
H	1.210043	1.443212	3.754379
H	3.425959	0.634066	2.999350

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	1.955822
F2	C24	1.339920
F3	C24	1.327473
O4	C14	1.401646
O4	C8	1.407271
O5	C17	1.389300
O5	C24	1.333166
O6	C25	1.362268
O6	C21	1.373518
C7	C11	1.531206
C7	C8	1.533390
C7	C10	1.531743
C7	C9	1.525788
C8	H31	1.100039
C8	H32	1.098895
C9	C13	1.396985
C9	C12	1.393999
C10	H34	1.091904
C10	H35	1.088604
C10	H33	1.091466
C11	H37	1.091084
C11	H38	1.091046
C11	H36	1.090958
C12	C15	1.388139
C12	H39	1.081219
C13	H40	1.080571
C13	C16	1.385369
C14	H42	1.098262
C14	C18	1.509306
C14	H41	1.093995
C15	C17	1.381272
C15	H43	1.080860
C16	C17	1.382708
C16	H44	1.082621
C18	C19	1.390511
C18	C20	1.391740
C19	H45	1.083953
C19	C21	1.385848
C20	H46	1.083769
C20	C22	1.386968
C21	C23	1.385295
C22	C23	1.387801
C22	H47	1.082382
C23	H48	1.082711
C25	C26	1.391818
C25	C27	1.389923
C26	C28	1.384691
C26	H49	1.083125
C27	H50	1.082183
C27	C29	1.389607
C28	H51	1.082504
C28	C30	1.389928
C29	H52	1.082654
C29	C30	1.386473
C30	H53	1.081992

Solvation input


CPCM Dielectric	-0.02189255Eh
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	-3928.11550832	Eh
Nuclear Repulsion	3605.52057195	Eh
Electronic Energy	-7533.63608027	Eh
One Electron Energy	-12608.70866866	Eh
Two Electron Energy	5075.07258840	Eh
Potential Energy	-7846.91054775	Eh
Kinetic Energy	3918.79503944	Eh
Virial Ratio	2.00237840
Dispersion correction	-0.034179344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.11195	62.99553	-2.11642
y	52.69553	-52.23394	0.46158
z	36.87332	-35.48043	1.39288
μ [Debye]			6.54603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11550832	Eh
Final Single Point Energy	-3928.14968766
CPCM Dielectric	-0.02189255	Eh
Nuclear Repulsion	3605.52057195	Eh
Dispersion correction	-0.034179344	Eh

Report data

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