Bioresmethrin_CONF22_octanol

Title:	Bioresmethrin_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454498
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_CONF22_octanol
O	-1.886980	2.155981	0.767136
O	-2.211857	1.616835	-1.379493
O	2.470441	2.398217	0.784639
C	-4.097350	-0.616289	-0.223230
C	-2.731731	-1.167245	-0.432648
C	-2.904512	0.123090	0.358773
C	-4.856106	-0.053610	-1.399515
C	-4.992303	-1.268892	0.803432
C	-2.210030	-2.380545	0.242850
C	-2.325604	1.354242	-0.203718
C	-0.938427	-2.499351	0.635138
C	-0.416111	-3.752882	1.263363
C	0.045833	-1.375033	0.460591
C	-1.057173	3.274884	0.412529
C	0.358277	2.839907	0.267489
C	0.979249	2.161063	-0.832935
C	1.318694	2.948347	1.215697
C	2.258187	1.914893	-0.462951
C	3.383350	1.204960	-1.128120
C	3.503836	-0.234957	-0.682094
C	3.142477	-1.269896	-1.539088
C	3.954703	-0.553263	0.597677
C	3.227963	-2.594747	-1.130554
C	4.037152	-1.875454	1.009958
C	3.673105	-2.901724	0.146984
H	-2.330181	-0.994673	-1.429670
H	-2.796334	0.032295	1.433549
H	-5.478907	-0.834692	-1.840675
H	-5.519791	0.755501	-1.087999
H	-4.208175	0.327520	-2.185379
H	-5.525599	-2.116458	0.367406
H	-4.438416	-1.634735	1.668566
H	-5.740452	-0.561675	1.166878
H	-2.892586	-3.213991	0.383763
H	-1.188046	-4.515202	1.370999
H	0.004063	-3.551724	2.252462
H	0.396562	-4.176618	0.666498
H	1.036365	-1.647067	0.824505
H	-0.263675	-0.479930	1.004999
H	0.148742	-1.085249	-0.587069
H	-1.157491	3.973659	1.242025
H	-1.430252	3.765941	-0.486522
H	0.531038	1.891983	-1.775788
H	1.325066	3.386407	2.202174
H	4.319771	1.737071	-0.938727
H	3.216154	1.240502	-2.205243
H	2.789406	-1.038980	-2.537461
H	4.250058	0.235549	1.279480
H	2.944659	-3.386908	-1.812089
H	4.389164	-2.105293	2.007791
H	3.739611	-3.933312	0.468605

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	1.437453
O1	C10	1.333317
O2	C10	1.210099
O3	C18	1.354671
O3	C17	1.347210
C4	C5	1.487388
C4	C8	1.510254
C4	C6	1.519300
C4	C7	1.508630
C5	H26	1.088612
C5	C9	1.483431
C5	C6	1.523537
C6	H27	1.084016
C6	C10	1.472164
C7	H30	1.087500
C7	H29	1.091870
C7	H28	1.092059
C8	H33	1.091776
C8	H32	1.090453
C8	H31	1.092196
C9	H34	1.086449
C9	C11	1.336031
C11	C12	1.496269
C11	C13	1.504435
C12	H36	1.093310
C12	H35	1.090230
C12	H37	1.093726
C13	H38	1.089766
C13	H40	1.091859
C13	H39	1.092421
C14	H41	1.089226
C14	H42	1.090237
C14	C15	1.487864
C15	C17	1.353979
C15	C16	1.434353
C16	C18	1.353946
C16	H43	1.078086
C17	H44	1.079386
C18	C19	1.487429
C19	H45	1.093570
C19	C20	1.512223
C19	H46	1.090602
C20	C22	1.393705
C20	C21	1.391444
C21	C23	1.389042
C21	H47	1.083850
C22	H48	1.083658
C22	C24	1.387430
C23	C25	1.387260
C23	H49	1.082714
C24	H50	1.082778
C24	C25	1.389419
C25	H51	1.082607

Solvation input


CPCM Dielectric	-0.02275978Eh
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	-1079.75045941	Eh
Nuclear Repulsion	2213.90896362	Eh
Electronic Energy	-3293.65942302	Eh
One Electron Energy	-5867.23227384	Eh
Two Electron Energy	2573.57285082	Eh
Potential Energy	-2154.60844128	Eh
Kinetic Energy	1074.85798187	Eh
Virial Ratio	2.00455174
Dispersion correction	-0.028349610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.06228	13.33116	0.26888
y	-16.72402	16.42579	-0.29823
z	1.59902	-0.87817	0.72085
μ [Debye]			2.09736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75045941	Eh
Final Single Point Energy	-1079.77880902
CPCM Dielectric	-0.02275978	Eh
Nuclear Repulsion	2213.90896362	Eh
Dispersion correction	-0.028349610	Eh

Report data

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