Bioresmethrin_CONF166_octanol

Title:	Bioresmethrin_CONF166_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454472
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_CONF166_octanol
O	-1.668109	1.723277	-0.290914
O	-2.242709	-0.171602	-1.327307
O	2.159204	-0.301694	-1.249801
C	-4.758010	0.110960	0.555580
C	-3.830109	-0.945584	1.077038
C	-3.284350	0.429451	0.743181
C	-5.337838	-0.062417	-0.826917
C	-5.706122	0.805366	1.503474
C	-3.841969	-1.390617	2.484002
C	-2.366457	0.594182	-0.400104
C	-3.826595	-2.652995	2.923995
C	-3.834256	-2.950087	4.393905
C	-3.800867	-3.867890	2.047710
C	-0.683869	2.002094	-1.299824
C	0.566314	1.230665	-1.073818
C	1.587410	1.501751	-0.105162
C	0.973263	0.120041	-1.731520
C	2.530351	0.543271	-0.258710
C	3.845523	0.296241	0.387328
C	4.980138	0.441242	-0.598551
C	5.503537	-0.670666	-1.250092
C	5.485778	1.701129	-0.909352
C	6.512159	-0.528343	-2.194465
C	6.494732	1.846414	-1.850476
C	7.009848	0.730919	-2.498458
H	-3.577814	-1.704611	0.344510
H	-3.066951	1.075101	1.587254
H	-4.713529	-0.664177	-1.483605
H	-6.307154	-0.560325	-0.755246
H	-5.503111	0.903507	-1.309376
H	-6.599265	0.197840	1.665065
H	-5.264034	1.009121	2.477996
H	-6.028977	1.761097	1.085689
H	-3.861135	-0.602213	3.231067
H	-4.701320	-3.557518	4.667592
H	-3.854528	-2.044229	4.999958
H	-2.951572	-3.527605	4.682649
H	-4.652602	-4.516449	2.269408
H	-2.904494	-4.463475	2.241236
H	-3.827096	-3.646863	0.982359
H	-0.497481	3.071396	-1.208868
H	-1.090071	1.817663	-2.295091
H	1.615199	2.316154	0.602348
H	0.542645	-0.454997	-2.536494
H	3.865512	-0.701236	0.835479
H	3.956668	1.011744	1.203375
H	5.121962	-1.657889	-1.017003
H	5.086052	2.576951	-0.410853
H	6.908718	-1.403607	-2.693359
H	6.879945	2.832451	-2.077834
H	7.796330	0.843112	-3.233848

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	1.436790
O1	C10	1.332092
O2	C10	1.208902
O3	C18	1.354244
O3	C17	1.347728
C4	C6	1.519311
C4	C7	1.509158
C4	C8	1.509841
C4	C5	1.499735
C5	C9	1.475718
C5	H26	1.084607
C5	C6	1.516587
C6	C10	1.475386
C6	H27	1.084705
C7	H28	1.087711
C7	H30	1.092287
C7	H29	1.092073
C8	H33	1.091880
C8	H32	1.089335
C8	H31	1.092201
C9	C11	1.336947
C9	H34	1.086303
C11	C12	1.499653
C11	C13	1.498168
C12	H37	1.093632
C12	H36	1.090087
C12	H35	1.093470
C13	H39	1.093462
C13	H40	1.088354
C13	H38	1.093266
C14	C15	1.486317
C14	H41	1.089229
C14	H42	1.090675
C15	C16	1.433324
C15	C17	1.353390
C16	H43	1.079164
C16	C18	1.353292
C17	H44	1.078927
C18	C19	1.485956
C19	H45	1.093709
C19	C20	1.510077
C19	H46	1.090977
C20	C21	1.390968
C20	C22	1.392690
C21	C23	1.389034
C21	H47	1.083762
C22	H48	1.084134
C22	C24	1.387375
C23	C25	1.387749
C23	H49	1.082701
C24	H50	1.082751
C24	C25	1.389084
C25	H51	1.082562

Solvation input


CPCM Dielectric	-0.02575018Eh
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	-1079.75539051	Eh
Nuclear Repulsion	2033.77205295	Eh
Electronic Energy	-3113.52744345	Eh
One Electron Energy	-5506.99213840	Eh
Two Electron Energy	2393.46469495	Eh
Potential Energy	-2154.61936646	Eh
Kinetic Energy	1074.86397596	Eh
Virial Ratio	2.00455073
Dispersion correction	-0.021515951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.57023	25.41700	-0.15323
y	-9.53653	10.14523	0.60869
z	14.28998	-13.38200	0.90798
μ [Debye]			2.80568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75539051	Eh
Final Single Point Energy	-1079.77690646
CPCM Dielectric	-0.02575018	Eh
Nuclear Repulsion	2033.77205295	Eh
Dispersion correction	-0.021515951	Eh

Report data

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