Allethrin_RS_CONF217_gas

Title:	Allethrin_RS_CONF217_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453655
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_RS_CONF217_gas
O	0.010912	0.956544	0.475840
O	1.147485	1.608033	-1.331978
O	-2.533999	-2.366505	-0.969224
C	3.716876	1.473073	0.367560
C	3.280112	0.046329	0.474563
C	2.289937	1.185155	0.745929
C	4.092868	2.070862	-0.967598
C	4.576543	1.998596	1.495969
C	3.119851	-0.835166	-0.707887
C	1.134986	1.302981	-0.171129
C	2.369085	-1.938550	-0.735579
C	-1.184394	0.880918	-0.302794
C	1.549632	-2.410409	0.428087
C	2.306266	-2.806812	-1.955245
C	-1.225125	-0.334824	-1.223130
C	-2.308157	0.662556	0.678545
C	-2.909993	-0.520019	0.504430
C	-2.269753	-1.247423	-0.611033
C	-2.625881	1.701295	1.690671
C	-4.047485	-1.097863	1.273945
C	-5.401778	-0.567934	0.897585
C	-5.665613	0.386377	0.016516
H	3.590488	-0.467489	1.380279
H	2.028271	1.320712	1.789861
H	3.523989	1.678346	-1.803678
H	3.942176	3.151056	-0.954864
H	5.152441	1.888879	-1.157867
H	4.478383	3.081581	1.589121
H	4.308568	1.557662	2.457329
H	5.628711	1.774089	1.312982
H	3.676478	-0.571223	-1.600888
H	-1.316828	1.817475	-0.853339
H	0.540698	-2.681249	0.109950
H	1.459813	-1.667048	1.217353
H	1.984285	-3.313811	0.863384
H	2.925430	-2.422402	-2.764579
H	1.281074	-2.892361	-2.324217
H	2.639247	-3.823025	-1.729771
H	-0.262368	-0.837175	-1.319364
H	-1.531717	-0.060907	-2.234252
H	-2.852677	2.652314	1.203538
H	-3.481586	1.431500	2.305594
H	-1.769347	1.879211	2.342942
H	-3.897878	-0.941467	2.347360
H	-4.048937	-2.182713	1.134634
H	-6.229521	-1.037899	1.419427
H	-6.683249	0.691550	-0.183608
H	-4.889193	0.890285	-0.544416

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	1.342434
O1	C12	1.428547
O2	C10	1.200326
O3	C18	1.204355
C4	C5	1.495931
C4	C6	1.504066
C4	C7	1.510420
C4	C8	1.512782
C5	C6	1.533301
C5	H23	1.086583
C5	C9	1.483545
C6	H24	1.084730
C6	C10	1.479456
C7	H26	1.090729
C7	H27	1.091794
C7	H25	1.084768
C8	H28	1.091407
C8	H30	1.091304
C8	H29	1.091076
C9	C11	1.334868
C9	H31	1.084873
C11	C13	1.499424
C11	C14	1.498469
C12	H32	1.094430
C12	C16	1.507830
C12	C15	1.525354
C13	H35	1.092951
C13	H34	1.087931
C13	H33	1.092023
C14	H38	1.092888
C14	H37	1.092922
C14	H36	1.089108
C15	H39	1.090192
C15	C18	1.516162
C15	H40	1.091511
C16	C19	1.484697
C16	C17	1.338285
C17	C20	1.489948
C17	C18	1.477593
C19	H43	1.091220
C19	H41	1.092324
C19	H42	1.087727
C20	H45	1.093759
C20	H44	1.095017
C20	C21	1.502192
C21	C22	1.325368
C21	H46	1.085516
C22	H48	1.082310
C22	H47	1.081094

Total SCF energy

	Value	Units
Total Energy	-965.40091628	Eh
Nuclear Repulsion	1871.06730541	Eh
Electronic Energy	-2836.46822169	Eh
One Electron Energy	-5028.41772223	Eh
Two Electron Energy	2191.94950054	Eh
Potential Energy	-1926.45103968	Eh
Kinetic Energy	961.05012340	Eh
Virial Ratio	2.00452712
Dispersion correction	-0.025845308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.71937	-9.50012	0.21924
y	0.58089	0.18465	0.76554
z	3.91876	-2.73028	1.18848
μ [Debye]			3.63629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40091628	Eh
Final Single Point Energy	-965.42676159
Nuclear Repulsion	1871.06730541	Eh
Dispersion correction	-0.025845308	Eh

Report data

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