Bioresmethrin_CONF726_octanol

Title:	Bioresmethrin_CONF726_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454632
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_CONF726_octanol
O	-1.127605	0.296185	-0.038923
O	-2.373430	-1.206766	-1.117893
O	2.460287	2.183308	0.715614
C	-4.742278	0.148823	0.418372
C	-4.302984	-1.059348	1.186400
C	-3.273624	-0.021600	0.761999
C	-5.234641	-0.040622	-0.995736
C	-5.454921	1.271058	1.135471
C	-4.582962	-1.257828	2.620452
C	-2.253300	-0.388896	-0.235481
C	-4.952396	-2.418857	3.170242
C	-5.210956	-2.531418	4.641317
C	-5.129373	-3.683901	2.370895
C	-0.019618	0.005492	-0.887625
C	1.147611	0.781463	-0.393401
C	2.490076	0.647448	-0.873793
C	1.191408	1.729082	0.569671
C	3.242614	1.520357	-0.162217
C	4.695194	1.849135	-0.165835
C	5.415000	1.097733	-1.251495
C	6.027655	-0.123097	-0.986940
C	5.436962	1.591432	-2.553018
C	6.651256	-0.836876	-2.002041
C	6.058726	0.881012	-3.569845
C	6.667144	-0.337308	-3.296773
H	-4.275321	-1.967943	0.593283
H	-2.912973	0.633617	1.547349
H	-4.830382	-0.926230	-1.478649
H	-6.321422	-0.140931	-0.989977
H	-4.991597	0.823951	-1.616598
H	-5.043895	1.476465	2.123120
H	-5.388356	2.193960	0.556112
H	-6.513846	1.035113	1.258752
H	-4.468483	-0.393378	3.267504
H	-4.556319	-3.277856	5.099778
H	-6.235201	-2.861820	4.835431
H	-5.058447	-1.585690	5.161884
H	-4.202620	-3.993361	1.883005
H	-5.881126	-3.574687	1.586831
H	-5.447449	-4.510802	3.005779
H	-0.254102	0.272050	-1.922376
H	0.204546	-1.064644	-0.871189
H	2.836074	-0.022559	-1.645188
H	0.447747	2.170846	1.213620
H	5.129292	1.607791	0.809512
H	4.826427	2.927116	-0.302214
H	6.016932	-0.520497	0.021473
H	4.962084	2.540778	-2.773113
H	7.125020	-1.784836	-1.779984
H	6.068054	1.279042	-4.576654
H	7.152131	-0.893305	-4.088999

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	1.332351
O1	C14	1.425634
O2	C10	1.209129
O3	C18	1.349862
O3	C17	1.355609
C4	C5	1.497506
C4	C6	1.517916
C4	C7	1.509309
C4	C8	1.510464
C5	C6	1.522044
C5	H26	1.085402
C5	C9	1.474546
C6	C10	1.473409
C6	H27	1.084506
C7	H30	1.091800
C7	H29	1.091416
C7	H28	1.086707
C8	H31	1.089305
C8	H33	1.091875
C8	H32	1.091712
C9	C11	1.336690
C9	H34	1.085843
C11	C12	1.497860
C11	C13	1.506855
C12	H37	1.090252
C12	H36	1.093583
C12	H35	1.093575
C13	H40	1.089961
C13	H39	1.091704
C13	H38	1.092096
C14	C15	1.486207
C14	H42	1.093486
C14	H41	1.093959
C15	C17	1.351816
C15	C16	1.432113
C16	H43	1.078737
C16	C18	1.354483
C17	H44	1.078359
C18	C19	1.489328
C19	H45	1.094527
C19	C20	1.503790
C19	H46	1.094470
C20	C22	1.392186
C20	C21	1.391316
C21	H47	1.083946
C21	C23	1.388808
C22	C24	1.387524
C22	H48	1.084070
C23	C25	1.387859
C23	H49	1.082770
C24	H50	1.082672
C24	C25	1.388900
C25	H51	1.082574

Solvation input


CPCM Dielectric	-0.02418927Eh
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	-1079.75325472	Eh
Nuclear Repulsion	1991.47599461	Eh
Electronic Energy	-3071.22924933	Eh
One Electron Energy	-5421.72419618	Eh
Two Electron Energy	2350.49494684	Eh
Potential Energy	-2154.59826177	Eh
Kinetic Energy	1074.84500705	Eh
Virial Ratio	2.00456647
Dispersion correction	-0.021108778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.52433	29.57066	0.04633
y	-9.56760	9.85927	0.29167
z	10.38503	-9.85852	0.52651
μ [Debye]			1.53444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75325472	Eh
Final Single Point Energy	-1079.7743635
CPCM Dielectric	-0.02418927	Eh
Nuclear Repulsion	1991.47599461	Eh
Dispersion correction	-0.021108778	Eh

Report data

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