Prallethrin_RS_CONF25_gas

Title:	Prallethrin_RS_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462578
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF25_gas
O	0.078201	-0.674525	0.928244
O	-1.203052	1.154173	0.753902
O	4.046719	-1.117698	3.286458
C	-3.458268	-0.875231	0.026553
C	-2.848206	-0.525108	-1.294523
C	-1.951401	-0.950584	-0.131370
C	-4.110825	0.186319	0.877133
C	-4.154541	-2.212731	0.125977
C	-2.851408	0.839766	-1.851503
C	-1.028815	-0.018378	0.545893
C	-3.124044	1.166825	-3.118165
C	1.065233	0.020784	1.686568
C	-3.110480	2.603029	-3.551809
C	-3.464410	0.201329	-4.214056
C	1.692927	-0.912262	2.713838
C	2.215390	0.472340	0.818528
C	3.393237	0.092854	1.330192
C	3.186826	-0.705424	2.551429
C	1.976551	1.276607	-0.405664
C	4.768793	0.399332	0.816379
C	5.008039	-0.139580	-0.516086
C	5.193917	-0.576225	-1.617992
H	-2.924956	-1.311469	-2.036893
H	-1.549722	-1.953381	-0.217136
H	-5.152264	0.300772	0.572005
H	-4.106475	-0.111731	1.927089
H	-3.636886	1.159911	0.810571
H	-3.683658	-2.968660	-0.504069
H	-4.144366	-2.583701	1.152488
H	-5.196793	-2.125652	-0.186142
H	-2.620037	1.646607	-1.167904
H	0.609819	0.893918	2.162067
H	1.454924	-1.953832	2.486961
H	1.374135	-0.720309	3.738180
H	-2.391897	2.763854	-4.359668
H	-4.086374	2.905931	-3.940244
H	-2.851854	3.275750	-2.735239
H	-3.480030	-0.839998	-3.900865
H	-4.447743	0.429711	-4.632612
H	-2.750934	0.287557	-5.037266
H	2.900592	1.661261	-0.831261
H	1.304544	2.110219	-0.197912
H	1.493852	0.667564	-1.173108
H	4.934028	1.480899	0.802693
H	5.503204	-0.011947	1.513297
H	5.360031	-0.967997	-2.591978

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	1.425743
O1	C10	1.342463
O2	C10	1.203537
O3	C18	1.204016
C4	C6	1.516992
C4	C7	1.508710
C4	C8	1.511154
C4	C5	1.496664
C5	C6	1.529122
C5	H23	1.084144
C5	C9	1.474150
C6	H24	1.083653
C6	C10	1.476096
C7	H26	1.091449
C7	H27	1.084864
C7	H25	1.091237
C8	H29	1.091534
C8	H30	1.091462
C8	H28	1.090925
C9	C11	1.336312
C9	H31	1.082512
C11	C14	1.499670
C11	C13	1.500304
C12	H32	1.093556
C12	C16	1.510052
C12	C15	1.523108
C13	H35	1.093098
C13	H36	1.093161
C13	H37	1.089141
C14	H39	1.092836
C14	H40	1.092775
C14	H38	1.087518
C15	C18	1.516869
C15	H34	1.089840
C15	H33	1.092239
C16	C17	1.339079
C16	C19	1.484094
C17	C20	1.500029
C17	C18	1.473524
C19	H43	1.092201
C19	H41	1.087632
C19	H42	1.090717
C20	H44	1.094202
C20	H45	1.092797
C20	C21	1.457096
C21	C22	1.199753
C22	H46	1.062887

Total SCF energy

	Value	Units
Total Energy	-964.14789590	Eh
Nuclear Repulsion	1757.68670402	Eh
Electronic Energy	-2721.83459991	Eh
One Electron Energy	-4800.00179424	Eh
Two Electron Energy	2078.16719433	Eh
Potential Energy	-1923.96253341	Eh
Kinetic Energy	959.81463751	Eh
Virial Ratio	2.00451468
Dispersion correction	-0.021149721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.24886	25.02075	-1.22811
y	3.92754	-3.84031	0.08723
z	-17.02185	15.98832	-1.03353
μ [Debye]			4.08593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.1478959	Eh
Final Single Point Energy	-964.16904562
Nuclear Repulsion	1757.68670402	Eh
Dispersion correction	-0.021149721	Eh

Report data

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