Bioallethrin_CONF146_gas

Title:	Bioallethrin_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453871
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_CONF146_gas
O	-0.429084	0.077978	0.956999
O	0.613584	-1.907075	1.032823
O	-4.992720	0.879164	0.866438
C	3.028910	-0.174574	2.042564
C	3.182100	-0.483662	0.590244
C	1.879020	0.120697	1.097605
C	3.706729	1.041115	2.630342
C	2.950245	-1.325604	3.015957
C	4.055046	0.276131	-0.325482
C	0.656001	-0.703705	1.036588
C	4.330670	-0.048526	-1.590916
C	-1.714562	-0.532412	0.842733
C	3.755802	-1.233641	-2.306058
C	5.267708	0.784157	-2.412938
C	-2.755295	0.276970	1.604027
C	-2.186670	-0.518477	-0.591383
C	-3.416569	0.000341	-0.705058
C	-3.895042	0.453585	0.616486
C	-1.326495	-1.070016	-1.670512
C	-4.253788	0.181866	-1.928976
C	-4.004720	1.528048	-2.546039
C	-4.884173	2.518692	-2.570530
H	3.087663	-1.540970	0.366662
H	1.720706	1.171512	0.884467
H	4.751410	0.826056	2.862126
H	3.683627	1.905851	1.968017
H	3.214559	1.334007	3.558943
H	2.521074	-2.222615	2.577393
H	3.953459	-1.572912	3.367850
H	2.351974	-1.058447	3.889212
H	4.520372	1.172237	0.072759
H	-1.660308	-1.562898	1.203573
H	3.255414	-0.916462	-3.224231
H	3.030820	-1.790743	-1.716887
H	4.544870	-1.926118	-2.609766
H	4.775555	1.157707	-3.314440
H	6.124619	0.194495	-2.748678
H	5.649349	1.641066	-1.859208
H	-2.362053	1.261547	1.867010
H	-3.095525	-0.195489	2.525288
H	-0.965888	-2.067172	-1.413694
H	-1.850127	-1.125471	-2.623202
H	-0.442676	-0.444755	-1.816305
H	-5.307100	0.089292	-1.657761
H	-4.037640	-0.605909	-2.655668
H	-3.017210	1.678868	-2.972193
H	-4.646368	3.474362	-3.017365
H	-5.871128	2.413393	-2.138443

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	1.339691
O1	C12	1.427616
O2	C10	1.204123
O3	C18	1.203533
C4	C5	1.492728
C4	C8	1.509487
C4	C6	1.517359
C4	C7	1.510901
C5	H23	1.084808
C5	C6	1.523379
C5	C9	1.475762
C6	H24	1.083837
C6	C10	1.476190
C7	H26	1.089484
C7	H25	1.091482
C7	H27	1.091016
C8	H29	1.091526
C8	H30	1.091730
C8	H28	1.086809
C9	C11	1.335176
C9	H31	1.085417
C11	C14	1.499040
C11	C13	1.498799
C12	C16	1.509890
C12	H32	1.093184
C12	C15	1.522430
C13	H33	1.092718
C13	H35	1.092882
C13	H34	1.087697
C14	H38	1.089293
C14	H37	1.093032
C14	H36	1.092914
C15	C18	1.518372
C15	H39	1.092333
C15	H40	1.089815
C16	C19	1.486141
C16	C17	1.339681
C17	C20	1.493942
C17	C18	1.476768
C19	H43	1.092402
C19	H41	1.091015
C19	H42	1.088524
C20	H44	1.091601
C20	C21	1.501668
C20	H45	1.093339
C21	H46	1.086062
C21	C22	1.324920
C22	H47	1.081443
C22	H48	1.082528

Total SCF energy

	Value	Units
Total Energy	-965.40598632	Eh
Nuclear Repulsion	1789.12689873	Eh
Electronic Energy	-2754.53288505	Eh
One Electron Energy	-4864.24531945	Eh
Two Electron Energy	2109.71243441	Eh
Potential Energy	-1926.45235231	Eh
Kinetic Energy	961.04636599	Eh
Virial Ratio	2.00453633
Dispersion correction	-0.022162284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.39984	-20.93682	1.46302
y	1.26072	-1.26537	-0.00465
z	-7.96124	7.43598	-0.52526
μ [Debye]			3.95113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40598632	Eh
Final Single Point Energy	-965.4281486
Nuclear Repulsion	1789.12689873	Eh
Dispersion correction	-0.022162284	Eh

Report data

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