Allethrin_RR_CONF182_gas

Title:	Allethrin_RR_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453478
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_CONF182_gas
O	-0.213174	0.613700	-0.383747
O	1.079836	0.376421	-2.190890
O	-3.490956	-2.536428	-1.298362
C	3.239556	1.769282	-0.385995
C	3.447370	0.294384	-0.351027
C	2.068222	0.856186	-0.061731
C	3.737306	2.601843	0.772102
C	3.314493	2.486540	-1.711533
C	4.224496	-0.369127	0.727741
C	0.969352	0.598132	-1.013025
C	3.912287	-1.530579	1.304756
C	-1.372429	0.333481	-1.168742
C	4.774577	-2.124684	2.377458
C	2.699397	-2.333350	0.943935
C	-1.525510	-1.131183	-1.560719
C	-2.566206	0.640982	-0.303715
C	-3.413897	-0.399492	-0.224515
C	-2.904839	-1.513709	-1.057444
C	-2.706349	1.990896	0.299671
C	-4.679619	-0.529611	0.480689
C	-4.964350	0.009240	1.666730
C	-6.260601	-0.161690	2.382607
H	3.526661	-0.167111	-1.332942
H	1.765347	0.854643	0.978992
H	3.168675	3.529970	0.847983
H	3.653474	2.081947	1.726433
H	4.786612	2.869388	0.631342
H	2.998977	1.866272	-2.546200
H	2.694742	3.385312	-1.706898
H	4.343486	2.799472	-1.898200
H	5.135469	0.132053	1.043021
H	-1.370647	0.980514	-2.052838
H	5.157968	-3.102685	2.076472
H	5.626586	-1.490149	2.618408
H	4.203554	-2.284028	3.295598
H	2.979419	-3.358610	0.690564
H	2.011711	-2.401087	1.791174
H	2.152403	-1.922616	0.098358
H	-0.783278	-1.760936	-1.064373
H	-1.427129	-1.306489	-2.631081
H	-2.131762	2.068613	1.225230
H	-3.745824	2.218359	0.532530
H	-2.322313	2.760256	-0.371965
H	-5.415035	-1.169941	0.002643
H	-4.206199	0.590487	2.182953
H	-6.958382	-0.776943	1.816049
H	-6.110706	-0.630360	3.357460
H	-6.736996	0.803064	2.570730

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	1.427800
O1	C10	1.339627
O2	C10	1.203631
O3	C18	1.203133
C4	C5	1.489877
C4	C8	1.509015
C4	C6	1.520169
C4	C7	1.510663
C5	C6	1.517024
C5	H23	1.087852
C5	C9	1.485904
C6	H24	1.083900
C6	C10	1.476166
C7	H26	1.089985
C7	H27	1.091988
C7	H25	1.091109
C8	H30	1.091603
C8	H29	1.091744
C8	H28	1.086716
C9	H31	1.086487
C9	C11	1.333938
C11	C13	1.499065
C11	C14	1.498578
C12	C16	1.505966
C12	H32	1.095573
C12	C15	1.523916
C13	H34	1.089317
C13	H33	1.092734
C13	H35	1.092904
C14	H36	1.092597
C14	H38	1.087615
C14	H37	1.093304
C15	H40	1.089076
C15	H39	1.092637
C15	C18	1.517287
C16	C19	1.485255
C16	C17	1.344410
C17	C18	1.481347
C17	C20	1.454749
C19	H42	1.089252
C19	H41	1.092177
C19	H43	1.091097
C20	H44	1.085996
C20	C21	1.333464
C21	C22	1.490625
C21	H45	1.085876
C22	H47	1.091997
C22	H46	1.089230
C22	H48	1.092288

Total SCF energy

	Value	Units
Total Energy	-965.41250804	Eh
Nuclear Repulsion	1789.33321650	Eh
Electronic Energy	-2754.74572454	Eh
One Electron Energy	-4864.81126902	Eh
Two Electron Energy	2110.06554448	Eh
Potential Energy	-1926.46158604	Eh
Kinetic Energy	961.04907801	Eh
Virial Ratio	2.00454028
Dispersion correction	-0.022073612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.55402	-12.09898	0.45504
y	6.16063	-4.89749	1.26314
z	13.81689	-12.56104	1.25584
μ [Debye]			4.67285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41250804	Eh
Final Single Point Energy	-965.43458165
Nuclear Repulsion	1789.3332165	Eh
Dispersion correction	-0.022073612	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License