Prallethrin_RS_CONF68_gas

Title:	Prallethrin_RS_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405619
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF68_gas
O	-0.388760	-0.843104	1.108895
O	-1.474874	1.065858	1.536517
O	3.673102	-2.491651	1.551111
C	-3.855889	-0.061996	-0.051689
C	-2.834373	-0.142966	-1.140258
C	-2.521623	-0.684688	0.256958
C	-4.274057	1.272267	0.518711
C	-5.005773	-1.040886	-0.134723
C	-2.125778	1.043800	-1.679720
C	-1.450326	-0.027169	1.039387
C	-0.961392	0.989241	-2.330773
C	0.752405	-0.438160	1.869902
C	-0.340135	2.217301	-2.924257
C	-0.188326	-0.277943	-2.533069
C	1.503292	-1.692253	2.301031
C	1.734728	0.326983	1.006075
C	2.862618	-0.368312	0.812010
C	2.812614	-1.649810	1.538005
C	1.422333	1.685264	0.496196
C	4.073558	0.020753	0.015853
C	3.782388	0.351981	-1.372587
C	3.546785	0.634355	-2.515115
H	-2.997843	-0.932829	-1.868422
H	-2.498297	-1.767026	0.326263
H	-5.107356	1.666547	-0.065739
H	-4.618706	1.156014	1.547050
H	-3.483848	2.015242	0.528509
H	-5.802808	-0.644602	-0.766229
H	-4.700165	-2.000444	-0.554450
H	-5.427419	-1.231606	0.853649
H	-2.610653	2.007786	-1.566053
H	0.428253	0.171126	2.717344
H	0.951648	-2.607271	2.085002
H	1.715677	-1.691247	3.371923
H	-0.279087	2.133792	-4.012546
H	-0.905540	3.118358	-2.690142
H	0.683456	2.355199	-2.566462
H	0.833198	-0.171381	-2.159304
H	-0.631611	-1.135704	-2.032404
H	-0.103831	-0.513785	-3.597392
H	1.072809	2.324584	1.307599
H	0.612340	1.656134	-0.234160
H	2.283741	2.150148	0.022455
H	4.574396	0.871568	0.488472
H	4.788779	-0.805032	0.046190
H	3.346830	0.874797	-3.531217

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	1.340710
O1	C12	1.430164
O2	C10	1.201020
O3	C18	1.203872
C4	C8	1.512400
C4	C6	1.504418
C4	C5	1.495003
C4	C7	1.510125
C5	H23	1.086659
C5	C6	1.530845
C5	C9	1.483759
C6	C10	1.480609
C6	H24	1.084805
C7	H27	1.084683
C7	H25	1.091525
C7	H26	1.090770
C8	H30	1.091347
C8	H28	1.091378
C8	H29	1.091017
C9	H31	1.085031
C9	C11	1.335156
C11	C14	1.498102
C11	C13	1.498771
C12	H32	1.092914
C12	C15	1.523960
C12	C16	1.515454
C13	H36	1.089218
C13	H35	1.093194
C13	H37	1.093056
C14	H38	1.092962
C14	H40	1.093409
C14	H39	1.087622
C15	C18	1.516026
C15	H34	1.091750
C15	H33	1.090063
C16	C19	1.484080
C16	C17	1.339116
C17	C18	1.473705
C17	C20	1.500538
C19	H43	1.087461
C19	H41	1.090537
C19	H42	1.091035
C20	H45	1.092878
C20	C21	1.456797
C20	H44	1.094575
C21	C22	1.200256
C22	H46	1.063136

Total SCF energy

	Value	Units
Total Energy	-964.14425064	Eh
Nuclear Repulsion	1861.52627681	Eh
Electronic Energy	-2825.67052745	Eh
One Electron Energy	-5007.75968305	Eh
Two Electron Energy	2182.08915560	Eh
Potential Energy	-1923.97262922	Eh
Kinetic Energy	959.82837858	Eh
Virial Ratio	2.00449650
Dispersion correction	-0.026447643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.60258	15.76755	-0.83503
y	8.50882	-7.98375	0.52507
z	-11.27674	10.97972	-0.29702
μ [Debye]			2.61842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14425064	Eh
Final Single Point Energy	-964.17069828
Nuclear Repulsion	1861.52627681	Eh
Dispersion correction	-0.026447643	Eh

Report data

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