Allethrin_CONF287_gas

Title:	Allethrin_CONF287_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453276
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_CONF287_gas
O	0.149169	-0.317716	0.672136
O	-0.106860	-2.490280	1.160397
O	3.838362	2.397364	0.819774
C	-2.849549	-0.138955	1.353542
C	-2.602910	-0.054285	-0.123183
C	-2.029134	-1.211604	0.655557
C	-2.204051	0.873997	2.268461
C	-4.212595	-0.576749	1.832638
C	-3.671206	-0.307022	-1.124847
C	-0.579358	-1.425952	0.862161
C	-4.548193	0.607258	-1.540762
C	1.559370	-0.362771	0.890477
C	-5.579955	0.288672	-2.579539
C	-4.571544	2.012801	-1.022092
C	2.037040	0.933333	1.533672
C	2.294672	-0.437605	-0.425527
C	3.200897	0.541556	-0.551407
C	3.144662	1.433646	0.622347
C	2.006208	-1.529457	-1.389929
C	4.161953	0.767589	-1.669079
C	5.345070	-0.158537	-1.690422
C	5.590323	-1.158527	-0.855814
H	-1.874101	0.697721	-0.411675
H	-2.544955	-2.159948	0.548250
H	-1.288394	1.295614	1.862308
H	-2.895970	1.700924	2.440277
H	-1.972882	0.436728	3.241646
H	-4.661784	-1.327280	1.184103
H	-4.149800	-0.994489	2.838916
H	-4.896099	0.274113	1.866153
H	-3.719727	-1.304433	-1.552232
H	1.802100	-1.236663	1.500646
H	-6.588557	0.467693	-2.199134
H	-5.461545	0.926620	-3.458911
H	-5.524105	-0.748066	-2.908684
H	-4.368296	2.726276	-1.824832
H	-5.559882	2.263883	-0.629511
H	-3.845306	2.185430	-0.230160
H	2.404011	0.802045	2.551893
H	1.239034	1.677215	1.573191
H	2.058878	-2.502852	-0.899557
H	2.701591	-1.529107	-2.226390
H	0.992953	-1.436084	-1.787182
H	3.645184	0.693861	-2.631742
H	4.530181	1.795970	-1.614002
H	6.056288	0.042138	-2.485733
H	6.479463	-1.764479	-0.960996
H	4.927808	-1.409033	-0.037501

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	1.339794
O1	C12	1.427715
O2	C10	1.202079
O3	C18	1.203723
C4	C6	1.520145
C4	C8	1.509666
C4	C5	1.499572
C4	C7	1.509906
C5	C6	1.508324
C5	C9	1.486090
C5	H23	1.086234
C6	C10	1.480027
C6	H24	1.084870
C7	H27	1.091665
C7	H25	1.086807
C7	H26	1.091825
C8	H29	1.091350
C8	H30	1.091910
C8	H28	1.088883
C9	H31	1.086205
C9	C11	1.333416
C11	C14	1.498371
C11	C13	1.498362
C12	H32	1.093120
C12	C16	1.509349
C12	C15	1.523730
C13	H35	1.089165
C13	H34	1.092837
C13	H33	1.092719
C14	H37	1.092691
C14	H36	1.093045
C14	H38	1.088292
C15	H39	1.090265
C15	H40	1.091667
C15	C18	1.519096
C16	C19	1.485067
C16	C17	1.340092
C17	C18	1.475359
C17	C20	1.491278
C19	H41	1.091209
C19	H43	1.092343
C19	H42	1.087761
C20	H45	1.093706
C20	H44	1.095083
C20	C21	1.502641
C21	H46	1.085643
C21	C22	1.325405
C22	H48	1.082273
C22	H47	1.081116

Total SCF energy

	Value	Units
Total Energy	-965.40225304	Eh
Nuclear Repulsion	1812.39436123	Eh
Electronic Energy	-2777.79661427	Eh
One Electron Energy	-4910.63225342	Eh
Two Electron Energy	2132.83563915	Eh
Potential Energy	-1926.44334710	Eh
Kinetic Energy	961.04109406	Eh
Virial Ratio	2.00453795
Dispersion correction	-0.024167005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.84279	19.57407	-1.26872
y	1.77859	-1.87235	-0.09376
z	-5.87819	5.21752	-0.66066
μ [Debye]			3.64366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40225304	Eh
Final Single Point Energy	-965.42642004
Nuclear Repulsion	1812.39436123	Eh
Dispersion correction	-0.024167005	Eh

Report data

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