Allethrin_CONF112_water

Title:	Allethrin_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453385
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_CONF112_water
O	0.308831	1.814531	0.187282
O	0.288209	-0.218337	-0.749039
O	4.484184	0.619859	-1.653483
C	-2.651157	0.712201	-1.497760
C	-2.682602	-0.288608	-0.383139
C	-1.768962	0.917604	-0.276877
C	-2.047817	0.294303	-2.815713
C	-3.786234	1.694384	-1.655091
C	-3.809693	-0.405128	0.564228
C	-0.307679	0.744768	-0.323202
C	-4.437773	-1.532021	0.916617
C	1.734853	1.841645	0.277436
C	-5.550094	-1.506763	1.921304
C	-4.118304	-2.893784	0.380095
C	2.493042	1.867972	-1.045972
C	2.322826	0.687754	1.046890
C	3.406548	0.185859	0.433603
C	3.591363	0.847982	-0.858474
C	1.742337	0.264222	2.342585
C	4.277449	-0.934953	0.905309
C	3.657518	-2.257560	0.561513
C	3.248020	-3.149503	1.455299
H	-2.164751	-1.213661	-0.613301
H	-2.101570	1.708407	0.386582
H	-1.307539	-0.496921	-2.719278
H	-2.835694	-0.077805	-3.473198
H	-1.576113	1.141408	-3.317648
H	-4.178359	2.046003	-0.701872
H	-3.456575	2.569231	-2.218273
H	-4.610033	1.238554	-2.207721
H	-4.143310	0.521574	1.022516
H	1.921396	2.758687	0.840118
H	-6.478590	-1.888629	1.489002
H	-5.319899	-2.150728	2.774067
H	-5.741485	-0.502982	2.299986
H	-3.778146	-3.554349	1.181584
H	-5.015492	-3.357016	-0.037342
H	-3.357082	-2.894614	-0.397112
H	2.919556	2.848449	-1.261146
H	1.874087	1.596405	-1.902600
H	1.411617	1.123788	2.926820
H	2.449405	-0.310755	2.937735
H	0.864839	-0.367469	2.180578
H	5.259895	-0.852036	0.432992
H	4.435028	-0.867380	1.983468
H	3.529816	-2.462223	-0.497487
H	2.791225	-4.083093	1.152985
H	3.352918	-2.979590	2.520773

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	1.336066
O1	C12	1.429126
O2	C10	1.209955
O3	C18	1.217049
C4	C5	1.498328
C4	C8	1.509250
C4	C6	1.520202
C4	C7	1.508528
C5	C6	1.516897
C5	H23	1.084835
C5	C9	1.476961
C6	C10	1.472198
C6	H24	1.084516
C7	H26	1.091559
C7	H27	1.091801
C7	H25	1.087817
C8	H28	1.089047
C8	H29	1.091424
C8	H30	1.091708
C9	C11	1.337367
C9	H31	1.086326
C11	C13	1.499097
C11	C14	1.498104
C12	H32	1.091959
C12	C16	1.506398
C12	C15	1.525435
C13	H34	1.093108
C13	H35	1.089774
C13	H33	1.093074
C14	H38	1.087893
C14	H37	1.092604
C14	H36	1.092904
C15	H39	1.090665
C15	H40	1.091176
C15	C18	1.510577
C16	C17	1.342562
C16	C19	1.481611
C17	C18	1.463566
C17	C20	1.495725
C19	H41	1.090670
C19	H42	1.088461
C19	H43	1.093290
C20	C21	1.500600
C20	H44	1.093233
C20	H45	1.091707
C21	H46	1.086129
C21	C22	1.327443
C22	H47	1.082426
C22	H48	1.084024

Solvation input


CPCM Dielectric	-0.03851180Eh
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	-965.41622640	Eh
Nuclear Repulsion	1824.08320447	Eh
Electronic Energy	-2789.49943087	Eh
One Electron Energy	-4935.05148813	Eh
Two Electron Energy	2145.55205726	Eh
Potential Energy	-1926.41550877	Eh
Kinetic Energy	960.99928238	Eh
Virial Ratio	2.00459620
Dispersion correction	-0.023111505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.58198	21.34742	-2.23456
y	-9.00958	10.04677	1.03719
z	5.03690	-3.16090	1.87600
μ [Debye]			7.87073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4162264	Eh
Final Single Point Energy	-965.4393379
CPCM Dielectric	-0.0385118	Eh
Nuclear Repulsion	1824.08320447	Eh
Dispersion correction	-0.023111505	Eh

Report data

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