Allethrin_RS_CONF22_water

Title:	Allethrin_RS_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453828
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_CONF22_water
O	0.337807	1.180935	0.340756
O	0.915733	1.877704	2.384552
O	-3.646947	0.791941	-1.820699
C	3.334011	1.420006	-0.324489
C	3.022604	-0.009070	-0.042055
C	2.608150	1.067431	0.964964
C	2.643479	2.156248	-1.446065
C	4.763862	1.869559	-0.133649
C	2.075491	-0.796462	-0.868433
C	1.220414	1.420156	1.302107
C	1.563090	-1.982789	-0.531228
C	-1.052826	1.455626	0.554021
C	1.791892	-2.639820	0.794304
C	0.696188	-2.749777	-1.481509
C	-1.706412	1.805856	-0.775371
C	-1.763862	0.208848	1.023448
C	-2.768167	-0.132483	0.200004
C	-2.825890	0.805791	-0.924291
C	-1.356282	-0.487202	2.267069
C	-3.691887	-1.304599	0.307957
C	-3.033598	-2.536443	-0.239842
C	-3.429727	-3.193659	-1.322570
H	3.858635	-0.588214	0.340308
H	3.233688	1.117207	1.848579
H	3.205999	2.014020	-2.370857
H	1.623117	1.835908	-1.636640
H	2.621831	3.227712	-1.240307
H	5.338492	1.709539	-1.047983
H	4.811970	2.933233	0.106652
H	5.258287	1.322484	0.669780
H	1.829267	-0.397340	-1.847732
H	-1.167311	2.259207	1.283961
H	0.836515	-2.854709	1.280963
H	2.385044	-2.035807	1.478818
H	2.294168	-3.602797	0.670579
H	-0.297289	-2.919639	-1.059613
H	1.117646	-3.737782	-1.684347
H	0.572576	-2.233812	-2.433504
H	-1.010643	1.704717	-1.611248
H	-2.094974	2.824400	-0.799929
H	-2.039318	-1.294328	2.524174
H	-0.358579	-0.921060	2.162072
H	-1.314155	0.209834	3.105212
H	-4.617782	-1.099155	-0.232484
H	-3.960835	-1.467671	1.354625
H	-2.155641	-2.878242	0.302148
H	-2.903136	-4.072641	-1.671862
H	-4.298840	-2.886287	-1.892457

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	1.433456
O1	C10	1.326807
O2	C10	1.214030
O3	C18	1.215678
C4	C8	1.510957
C4	C7	1.508913
C4	C5	1.489631
C4	C6	1.521142
C5	H23	1.086534
C5	C9	1.483209
C5	C6	1.531246
C6	H24	1.083767
C6	C10	1.471017
C7	H25	1.091741
C7	H27	1.091256
C7	H26	1.086313
C8	H29	1.091541
C8	H30	1.090525
C8	H28	1.091702
C9	H31	1.085795
C9	C11	1.335528
C11	C14	1.497606
C11	C13	1.497022
C12	H32	1.091633
C12	C16	1.510096
C12	C15	1.522209
C13	H35	1.093121
C13	H33	1.093508
C13	H34	1.088678
C14	H37	1.093126
C14	H38	1.089860
C14	H36	1.092633
C15	H40	1.090420
C15	H39	1.092252
C15	C18	1.508489
C16	C19	1.482296
C16	C17	1.342831
C17	C18	1.465513
C17	C20	1.496251
C19	H43	1.090925
C19	H42	1.093009
C19	H41	1.088161
C20	H44	1.091588
C20	H45	1.092904
C20	C21	1.500289
C21	C22	1.327084
C21	H46	1.086917
C22	H47	1.082549
C22	H48	1.083792

Solvation input


CPCM Dielectric	-0.03800653Eh
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	-965.41198657	Eh
Nuclear Repulsion	1909.97346993	Eh
Electronic Energy	-2875.38545650	Eh
One Electron Energy	-5105.92234413	Eh
Two Electron Energy	2230.53688763	Eh
Potential Energy	-1926.41608131	Eh
Kinetic Energy	961.00409474	Eh
Virial Ratio	2.00458676
Dispersion correction	-0.027372745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.96913	-10.43002	1.53911
y	-11.54110	10.79461	-0.74649
z	-2.55745	3.18753	0.63008
μ [Debye]			4.63354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41198657	Eh
Final Single Point Energy	-965.43935931
CPCM Dielectric	-0.03800653	Eh
Nuclear Repulsion	1909.97346993	Eh
Dispersion correction	-0.027372745	Eh

Report data

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