Allethrin_RR_CONF1_gas

Title:	Allethrin_RR_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453466
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_RR_CONF1_gas
O	-0.239167	-0.494555	0.133381
O	0.878005	0.187107	-1.688864
O	-4.464379	-2.301564	0.461229
C	2.708793	1.491621	0.517391
C	3.367950	0.283366	-0.076089
C	1.951032	0.177681	0.448296
C	3.104646	1.956481	1.898634
C	2.344298	2.633859	-0.400073
C	4.447034	-0.457876	0.602447
C	0.841263	-0.029228	-0.505509
C	5.564071	-0.934993	0.048313
C	-1.418099	-0.792506	-0.618157
C	6.566255	-1.687754	0.872377
C	5.937428	-0.784434	-1.395345
C	-2.119106	-2.002955	-0.026282
C	-2.422437	0.326049	-0.509035
C	-3.632673	-0.106903	-0.098901
C	-3.560281	-1.566285	0.158292
C	-2.019645	1.705976	-0.882890
C	-4.823628	0.709086	0.062597
C	-6.023123	0.297760	0.481923
C	-7.198088	1.202887	0.625484
H	3.419871	0.303835	-1.158772
H	1.820764	-0.324658	1.400540
H	2.318961	2.578350	2.330871
H	3.286971	1.136058	2.591043
H	4.015900	2.555135	1.851858
H	1.477369	3.178161	-0.018424
H	3.175251	3.339498	-0.451966
H	2.118507	2.312003	-1.413629
H	4.302751	-0.641732	1.663044
H	-1.148714	-0.948224	-1.666521
H	7.540279	-1.192063	0.858260
H	6.255710	-1.784262	1.912084
H	6.724141	-2.693781	0.475496
H	6.081574	-1.763415	-1.859312
H	5.200922	-0.244815	-1.986194
H	6.888168	-0.253707	-1.490991
H	-1.699357	-2.260128	0.948576
H	-2.059797	-2.894920	-0.649983
H	-2.853985	2.402969	-0.883368
H	-1.560890	1.717444	-1.872811
H	-1.269758	2.091699	-0.188201
H	-4.710994	1.761085	-0.183201
H	-6.178348	-0.742437	0.736017
H	-6.962235	2.231425	0.352647
H	-8.027489	0.868107	-0.001304
H	-7.568346	1.202181	1.653029

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	1.338670
O1	C12	1.429498
O2	C10	1.203528
O3	C18	1.204076
C4	C6	1.518359
C4	C7	1.510174
C4	C8	1.509737
C4	C5	1.498862
C5	C6	1.514531
C5	H23	1.084120
C5	C9	1.474542
C6	H24	1.084474
C6	C10	1.477884
C7	H27	1.091310
C7	H26	1.088929
C7	H25	1.091261
C8	H28	1.092468
C8	H29	1.091376
C8	H30	1.087138
C9	H31	1.086042
C9	C11	1.335094
C11	C14	1.498737
C11	C13	1.500034
C12	C15	1.518853
C12	H32	1.093565
C12	C16	1.507238
C13	H34	1.089377
C13	H33	1.092992
C13	H35	1.092947
C14	H37	1.087535
C14	H36	1.092908
C14	H38	1.093035
C15	C18	1.517147
C15	H39	1.092097
C15	H40	1.090010
C16	C19	1.485331
C16	C17	1.349196
C17	C18	1.483639
C17	C20	1.452685
C19	H43	1.092568
C19	H42	1.091115
C19	H41	1.087163
C20	C21	1.335594
C20	H44	1.086188
C21	C22	1.490103
C21	H45	1.081974
C22	H46	1.089934
C22	H48	1.092218
C22	H47	1.092175

Total SCF energy

	Value	Units
Total Energy	-965.41520788	Eh
Nuclear Repulsion	1757.70187921	Eh
Electronic Energy	-2723.11708708	Eh
One Electron Energy	-4801.53457726	Eh
Two Electron Energy	2078.41749018	Eh
Potential Energy	-1926.45759805	Eh
Kinetic Energy	961.04239017	Eh
Virial Ratio	2.00455008
Dispersion correction	-0.021133589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.01746	-18.03868	0.97878
y	11.20783	-10.31265	0.89518
z	2.75674	-2.52085	0.23588
μ [Debye]			3.42435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41520788	Eh
Final Single Point Energy	-965.43634146
Nuclear Repulsion	1757.70187921	Eh
Dispersion correction	-0.021133589	Eh

Report data

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