Allethrin_RR_CONF77_gas

Title:	Allethrin_RR_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453491
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_CONF77_gas
O	-0.341853	-0.628697	0.094895
O	0.708364	0.068108	-1.761814
O	-4.439338	-2.591994	0.642376
C	2.689195	1.257538	0.367138
C	3.272360	0.023175	-0.251327
C	1.879218	-0.028073	0.321871
C	3.174406	1.674999	1.733667
C	2.334407	2.424152	-0.521879
C	4.357321	-0.752851	0.399995
C	0.721950	-0.179020	-0.584732
C	5.656896	-0.625582	0.129339
C	-1.563216	-0.868421	-0.602780
C	6.684808	-1.469310	0.819886
C	6.198013	0.349942	-0.870733
C	-2.181167	-2.182042	-0.144214
C	-2.584049	0.189851	-0.258302
C	-3.742574	-0.351980	0.159823
C	-3.593222	-1.820609	0.272837
C	-2.251438	1.627506	-0.424168
C	-5.002117	0.283715	0.518694
C	-5.533120	1.349884	-0.079936
C	-6.836583	1.966969	0.297533
H	3.294319	0.036580	-1.337382
H	1.764212	-0.526018	1.278840
H	3.399440	0.824832	2.376365
H	4.088073	2.266045	1.647572
H	2.425788	2.288442	2.238029
H	2.048220	2.122933	-1.526459
H	1.512653	3.004661	-0.096529
H	3.194005	3.091877	-0.605987
H	4.057967	-1.483759	1.145683
H	-1.372003	-0.859866	-1.679121
H	7.254689	-2.062480	0.100416
H	7.408656	-0.848045	1.353192
H	6.237116	-2.155104	1.538055
H	6.724257	-0.169287	-1.675675
H	5.427077	0.972140	-1.320772
H	6.928351	1.014449	-0.402670
H	-1.641631	-2.594919	0.710105
H	-2.194377	-2.949556	-0.918744
H	-1.257890	1.849563	-0.033266
H	-2.967946	2.266925	0.087283
H	-2.239866	1.906245	-1.480743
H	-5.561116	-0.205730	1.310409
H	-5.015632	1.802848	-0.920142
H	-7.307652	1.442136	1.127467
H	-6.707944	3.011669	0.588652
H	-7.531771	1.961669	-0.544243

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	1.340067
O1	C12	1.426866
O2	C10	1.202821
O3	C18	1.203124
C4	C7	1.509008
C4	C8	1.509044
C4	C5	1.498744
C4	C6	1.520167
C5	H23	1.086360
C5	C9	1.484445
C5	C6	1.507324
C6	H24	1.084880
C6	C10	1.477831
C7	H26	1.091575
C7	H25	1.089259
C7	H27	1.091385
C8	H29	1.092334
C8	H30	1.091714
C8	H28	1.087114
C9	H31	1.086227
C9	C11	1.333547
C11	C13	1.498444
C11	C14	1.498198
C12	C16	1.510200
C12	H32	1.093227
C12	C15	1.522415
C13	H35	1.089270
C13	H34	1.092859
C13	H33	1.092818
C14	H38	1.092724
C14	H37	1.088121
C14	H36	1.092915
C15	H40	1.090481
C15	C18	1.516069
C15	H39	1.091525
C16	C19	1.484922
C16	C17	1.345581
C17	C18	1.480523
C17	C20	1.455797
C19	H41	1.090528
C19	H43	1.092785
C19	H42	1.088036
C20	C21	1.333056
C20	H44	1.085748
C21	H45	1.085779
C21	C22	1.490736
C22	H47	1.092106
C22	H46	1.089103
C22	H48	1.091742

Total SCF energy

	Value	Units
Total Energy	-965.41234534	Eh
Nuclear Repulsion	1760.56569641	Eh
Electronic Energy	-2725.97804176	Eh
One Electron Energy	-4807.20550571	Eh
Two Electron Energy	2081.22746395	Eh
Potential Energy	-1926.46778676	Eh
Kinetic Energy	961.05544141	Eh
Virial Ratio	2.00453346
Dispersion correction	-0.021930427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.45211	-19.39783	1.05428
y	14.95838	-13.75995	1.19842
z	2.60063	-2.46220	0.13844
μ [Debye]			4.07234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41234534	Eh
Final Single Point Energy	-965.43427577
Nuclear Repulsion	1760.56569641	Eh
Dispersion correction	-0.021930427	Eh

Report data

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