Bioresmethrin_CONF632_octanol

Title:	Bioresmethrin_CONF632_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454614
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_CONF632_octanol
O	-1.556874	1.224442	0.448631
O	-1.917044	0.758076	-1.708501
O	2.831198	0.553137	0.676022
C	-2.881442	-1.597050	0.733925
C	-3.700076	-0.490574	1.337897
C	-3.212922	-0.362013	-0.087124
C	-1.481369	-1.818497	1.253639
C	-3.558275	-2.877389	0.309132
C	-5.151636	-0.631822	1.581687
C	-2.174887	0.586803	-0.538621
C	-5.779263	-0.476922	2.751691
C	-7.266652	-0.636923	2.851770
C	-5.099885	-0.138874	4.043749
C	-0.443769	2.076277	0.132068
C	0.828468	1.308671	0.091511
C	1.262370	0.336796	-0.870480
C	1.824994	1.387777	1.003759
C	2.481183	-0.088546	-0.463628
C	3.465112	-1.040661	-1.042263
C	4.620722	-0.328792	-1.704869
C	4.581922	-0.044919	-3.066998
C	5.725601	0.083324	-0.964699
C	5.626906	0.632149	-3.680231
C	6.770682	0.763883	-1.574774
C	6.724990	1.039712	-2.934820
H	-3.161517	0.109822	2.062635
H	-3.954887	-0.533388	-0.860451
H	-1.499320	-2.576940	2.039243
H	-0.820117	-2.184261	0.464823
H	-1.031900	-0.924969	1.681645
H	-3.694596	-3.540750	1.165955
H	-4.536713	-2.711867	-0.140232
H	-2.946830	-3.407580	-0.423881
H	-5.757208	-0.884551	0.715563
H	-7.723043	-0.868654	1.889284
H	-7.735918	0.273502	3.234905
H	-7.530377	-1.435533	3.550509
H	-4.015323	-0.082896	3.969994
H	-5.337898	-0.885663	4.805792
H	-5.457657	0.818668	4.432273
H	-0.413311	2.812289	0.934473
H	-0.627156	2.608508	-0.801939
H	0.739363	0.002912	-1.752250
H	1.948302	1.974592	1.901232
H	2.942746	-1.660457	-1.772001
H	3.835019	-1.712400	-0.262842
H	3.727104	-0.359846	-3.654590
H	5.775566	-0.134767	0.095769
H	5.583456	0.840295	-4.741883
H	7.624977	1.075459	-0.986965
H	7.541884	1.566275	-3.411593

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	C10	1.327852
O1	C14	1.436954
O2	C10	1.210139
O3	C17	1.347769
O3	C18	1.353909
C4	C7	1.509750
C4	C8	1.509245
C4	C5	1.503074
C4	C6	1.519644
C5	C9	1.478652
C5	H26	1.084328
C5	C6	1.511467
C6	C10	1.477030
C6	H27	1.085318
C7	H30	1.087936
C7	H28	1.092123
C7	H29	1.092368
C8	H33	1.091914
C8	H32	1.089342
C8	H31	1.092143
C9	C11	1.336719
C9	H34	1.086628
C11	C13	1.498414
C11	C12	1.499314
C12	H35	1.090124
C12	H37	1.093419
C12	H36	1.093561
C13	H40	1.093544
C13	H38	1.088507
C13	H39	1.093185
C14	H42	1.090536
C14	C15	1.486422
C14	H41	1.089264
C15	C17	1.353336
C15	C16	1.434656
C16	C18	1.353495
C16	H43	1.078208
C17	H44	1.079358
C18	C19	1.486424
C19	H45	1.090656
C19	C20	1.510377
C19	H46	1.093417
C20	C22	1.392282
C20	C21	1.391936
C21	H47	1.084047
C21	C23	1.387972
C22	H48	1.083814
C22	C24	1.388361
C23	H49	1.082736
C23	C25	1.388356
C24	H50	1.082783
C24	C25	1.388486
C25	H51	1.082542

Solvation input


CPCM Dielectric	-0.02603209Eh
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	-1079.75281158	Eh
Nuclear Repulsion	2063.35180099	Eh
Electronic Energy	-3143.10461258	Eh
One Electron Energy	-5565.66023302	Eh
Two Electron Energy	2422.55562044	Eh
Potential Energy	-2154.60975516	Eh
Kinetic Energy	1074.85694358	Eh
Virial Ratio	2.00455490
Dispersion correction	-0.023151247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.96483	24.87775	-0.08709
y	-11.11263	10.75080	-0.36183
z	13.62505	-12.35764	1.26741
μ [Debye]			3.35752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75281158	Eh
Final Single Point Energy	-1079.77596283
CPCM Dielectric	-0.02603209	Eh
Nuclear Repulsion	2063.35180099	Eh
Dispersion correction	-0.023151247	Eh

Report data

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