Bioresmethrin_CONF68_octanol

Title:	Bioresmethrin_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454624
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF68_octanol
O	-1.727698	2.427153	0.785702
O	-2.041192	1.601584	-1.268298
O	2.541387	2.579768	0.575253
C	-3.790538	-0.529208	0.255776
C	-2.425302	-1.076410	-0.026265
C	-2.564440	0.274100	0.651871
C	-4.653176	-0.097559	-0.903814
C	-4.585953	-1.109025	1.400244
C	-1.827746	-2.198864	0.731766
C	-2.106171	1.477245	-0.067052
C	-1.484863	-3.389086	0.228668
C	-0.851834	-4.437770	1.092219
C	-1.693360	-3.792722	-1.198460
C	-0.968860	3.541313	0.277192
C	0.446557	3.127296	0.085357
C	1.027935	2.447067	-1.034637
C	1.420377	3.177452	1.025005
C	2.293418	2.128576	-0.679114
C	3.341628	1.308724	-1.333966
C	3.458601	-0.062766	-0.703801
C	2.334869	-0.875581	-0.561409
C	4.686713	-0.538736	-0.259572
C	2.439107	-2.132643	0.014122
C	4.795031	-1.799703	0.315205
C	3.671222	-2.599987	0.455189
H	-2.135538	-1.013276	-1.070360
H	-2.361187	0.286040	1.717212
H	-5.285630	-0.930866	-1.218173
H	-5.314114	0.723429	-0.616624
H	-4.080765	0.220728	-1.772273
H	-3.965776	-1.368284	2.258346
H	-5.341690	-0.399402	1.742964
H	-5.104367	-2.016289	1.082128
H	-1.646054	-2.024302	1.788502
H	-1.466800	-5.340852	1.133509
H	-0.694065	-4.091843	2.113698
H	0.116668	-4.745501	0.688355
H	-2.152322	-3.018314	-1.810032
H	-2.334326	-4.676954	-1.254037
H	-0.745356	-4.071947	-1.666529
H	-1.050732	4.307291	1.047426
H	-1.414882	3.934359	-0.637000
H	0.558911	2.210745	-1.976204
H	1.456694	3.591779	2.021232
H	4.309615	1.814519	-1.299469
H	3.078317	1.211747	-2.389813
H	1.365627	-0.523746	-0.896611
H	5.569357	0.081851	-0.361034
H	1.554273	-2.748108	0.121399
H	5.759829	-2.152789	0.656589
H	3.751852	-3.580627	0.906445

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.440753
O1	C10	1.331449
O2	C10	1.209411
O3	C18	1.355913
O3	C17	1.347652
C4	C6	1.518391
C4	C7	1.508348
C4	C5	1.497614
C4	C8	1.509530
C5	C9	1.480401
C5	H26	1.085396
C5	C6	1.517598
C6	H27	1.084622
C6	C10	1.474591
C7	H28	1.092346
C7	H30	1.087742
C7	H29	1.092400
C8	H31	1.090034
C8	H33	1.092281
C8	H32	1.091861
C9	H34	1.086359
C9	C11	1.336901
C11	C13	1.497694
C11	C12	1.498728
C12	H37	1.093527
C12	H36	1.089943
C12	H35	1.093364
C13	H38	1.088290
C13	H39	1.093523
C13	H40	1.093511
C14	C15	1.487150
C14	H41	1.089351
C14	H42	1.090490
C15	C17	1.354171
C15	C16	1.433561
C16	C18	1.352509
C16	H43	1.078137
C17	H44	1.079562
C18	C19	1.483150
C19	H45	1.092711
C19	C20	1.513861
C19	H46	1.092497
C20	C22	1.390017
C20	C21	1.394173
C21	H47	1.084241
C21	C23	1.386473
C22	C24	1.390014
C22	H48	1.083736
C23	C25	1.389625
C23	H49	1.083161
C24	C25	1.386722
C24	H50	1.082612
C25	H51	1.082492

Solvation input


CPCM Dielectric	-0.02429316Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.75197636	Eh
Nuclear Repulsion	2171.79119371	Eh
Electronic Energy	-3251.54317008	Eh
One Electron Energy	-5782.88728673	Eh
Two Electron Energy	2531.34411665	Eh
Potential Energy	-2154.61205507	Eh
Kinetic Energy	1074.86007871	Eh
Virial Ratio	2.00455119
Dispersion correction	-0.025059334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.37709	16.32609	-0.05100
y	-22.37532	21.95749	-0.41783
z	0.36651	0.19833	0.56484
μ [Debye]			1.79054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75197636	Eh
Final Single Point Energy	-1079.7770357
CPCM Dielectric	-0.02429316	Eh
Nuclear Repulsion	2171.79119371	Eh
Dispersion correction	-0.025059334	Eh

Report data

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