Allethrin_RS_CONF228_water

Title:	Allethrin_RS_CONF228_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453831
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF228_water
O	0.348702	0.536756	0.336849
O	0.775749	1.730581	2.166951
O	-4.024585	1.872869	-0.462614
C	3.001263	1.434084	-0.801989
C	3.327747	0.226332	0.005650
C	2.536794	1.375627	0.643585
C	2.041495	1.371621	-1.965112
C	4.123843	2.418118	-1.043277
C	2.741264	-1.112116	-0.249733
C	1.153808	1.238230	1.123422
C	2.732558	-2.111424	0.636995
C	-1.014310	0.373166	0.739213
C	3.259800	-1.975971	2.032270
C	2.192570	-3.464006	0.288178
C	-1.860304	1.634940	0.612599
C	-1.639459	-0.614798	-0.210154
C	-2.777909	-0.144528	-0.742043
C	-3.032907	1.206634	-0.236666
C	-1.023562	-1.945358	-0.424853
C	-3.726747	-0.841717	-1.653881
C	-4.812153	-1.602767	-0.948814
C	-4.914812	-1.798898	0.360015
H	4.344434	0.197296	0.387925
H	3.113456	1.986990	1.327609
H	2.607401	1.200996	-2.882885
H	1.294381	0.586667	-1.898131
H	1.516943	2.321562	-2.080245
H	4.705816	2.126938	-1.919592
H	3.732038	3.420950	-1.223036
H	4.805698	2.472344	-0.194081
H	2.332854	-1.297485	-1.238757
H	-1.044021	-0.031761	1.755087
H	2.549189	-2.386602	2.752650
H	3.464629	-0.945463	2.316216
H	4.184500	-2.545962	2.154868
H	1.361217	-3.734610	0.943622
H	2.955029	-4.235372	0.425143
H	1.842134	-3.516023	-0.742216
H	-1.322348	2.434141	0.096544
H	-2.193959	2.030627	1.571358
H	-1.695241	-2.630164	-0.938606
H	-0.111968	-1.858105	-1.020049
H	-0.736741	-2.393299	0.528219
H	-3.188644	-1.530937	-2.310653
H	-4.192460	-0.113826	-2.324501
H	-5.564975	-2.028658	-1.604848
H	-5.734896	-2.373433	0.770832
H	-4.197714	-1.403711	1.069728

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	C12	1.430545
O1	C10	1.326257
O2	C10	1.214204
O3	C18	1.215873
C4	C8	1.512193
C4	C6	1.519484
C4	C5	1.489140
C4	C7	1.509275
C5	H23	1.086568
C5	C6	1.534095
C5	C9	1.483451
C6	H24	1.083602
C6	C10	1.470296
C7	H26	1.085734
C7	H25	1.091636
C7	H27	1.091237
C8	H30	1.090413
C8	H29	1.091557
C8	H28	1.091516
C9	C11	1.336031
C9	H31	1.085969
C11	C13	1.497706
C11	C14	1.497578
C12	C15	1.524405
C12	H32	1.094006
C12	C16	1.506048
C13	H34	1.088360
C13	H35	1.093156
C13	H33	1.092032
C14	H38	1.089598
C14	H37	1.093210
C14	H36	1.092694
C15	H40	1.089547
C15	C18	1.509866
C15	H39	1.092901
C16	C17	1.341689
C16	C19	1.481828
C17	C18	1.464947
C17	C20	1.489233
C19	H43	1.091450
C19	H42	1.092188
C19	H41	1.088142
C20	H44	1.093585
C20	C21	1.501474
C20	H45	1.093821
C21	H46	1.085590
C21	C22	1.327418
C22	H48	1.083557
C22	H47	1.082312

Solvation input


CPCM Dielectric	-0.03990507Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41331431	Eh
Nuclear Repulsion	1879.49246665	Eh
Electronic Energy	-2844.90578096	Eh
One Electron Energy	-5044.83200753	Eh
Two Electron Energy	2199.92622657	Eh
Potential Energy	-1926.42405985	Eh
Kinetic Energy	961.01074554	Eh
Virial Ratio	2.00458119
Dispersion correction	-0.026436126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.16788	-12.03379	2.13409
y	-13.29168	11.05954	-2.23214
z	-4.49300	3.54061	-0.95239
μ [Debye]			8.21431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41331431	Eh
Final Single Point Energy	-965.43975043
CPCM Dielectric	-0.03990507	Eh
Nuclear Repulsion	1879.49246665	Eh
Dispersion correction	-0.026436126	Eh

Report data

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