Allethrin_RR_CONF61_gas

Title:	Allethrin_RR_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453489
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_CONF61_gas
O	-0.128507	0.744802	-0.268185
O	1.051940	0.427901	-2.139865
O	-3.570517	-2.278774	-0.992444
C	3.372061	1.718828	-0.448992
C	3.506349	0.235260	-0.427554
C	2.174042	0.864855	-0.068134
C	3.970435	2.519146	0.683798
C	3.412904	2.436639	-1.775659
C	4.294927	-0.475553	0.611752
C	1.015864	0.662608	-0.959912
C	3.953282	-1.633149	1.179761
C	-1.339754	0.504132	-0.982216
C	4.822717	-2.280678	2.214756
C	2.695623	-2.377167	0.846983
C	-1.576621	-0.957675	-1.330254
C	-2.476541	0.874973	-0.069914
C	-3.399913	-0.102384	0.029806
C	-2.959296	-1.262450	-0.784863
C	-2.479652	2.216079	0.569717
C	-4.632465	-0.042084	0.796443
C	-5.529383	-1.021162	0.941516
C	-6.770335	-0.886604	1.755021
H	3.513368	-0.225348	-1.413014
H	1.924804	0.873452	0.986690
H	3.902520	2.002384	1.641083
H	5.025331	2.727011	0.493176
H	3.459566	3.477829	0.787040
H	3.035191	1.830650	-2.595190
H	2.828367	3.358155	-1.741273
H	4.443166	2.710932	-2.010148
H	5.235337	-0.017006	0.904495
H	-1.357824	1.131981	-1.880189
H	5.146644	-3.272709	1.890757
H	5.712842	-1.691158	2.431014
H	4.277417	-2.422340	3.151263
H	2.922740	-3.409448	0.570618
H	2.032354	-2.428075	1.714534
H	2.140858	-1.930653	0.024856
H	-0.854318	-1.607268	-0.829488
H	-1.513435	-1.171455	-2.396108
H	-2.292614	2.996992	-0.170478
H	-1.680032	2.289354	1.309068
H	-3.418545	2.443903	1.068403
H	-4.827260	0.898431	1.303820
H	-5.371173	-1.973322	0.452689
H	-7.658397	-1.059536	1.143404
H	-6.795726	-1.632317	2.552768
H	-6.860633	0.098983	2.211432

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	1.339712
O1	C12	1.426493
O2	C10	1.203610
O3	C18	1.203991
C4	C5	1.489788
C4	C8	1.508962
C4	C6	1.519728
C4	C7	1.510554
C5	C6	1.516778
C5	H23	1.087815
C5	C9	1.485687
C6	H24	1.083904
C6	C10	1.475652
C7	H25	1.089977
C7	H26	1.091948
C7	H27	1.091201
C8	H30	1.091633
C8	H29	1.091814
C8	H28	1.086978
C9	H31	1.086432
C9	C11	1.333936
C11	C13	1.498808
C11	C14	1.498669
C12	H32	1.095845
C12	C16	1.504029
C12	C15	1.521222
C13	H34	1.089323
C13	H33	1.092717
C13	H35	1.092916
C14	H36	1.092503
C14	H38	1.087673
C14	H37	1.093235
C15	H40	1.088916
C15	H39	1.092913
C15	C18	1.517277
C16	C19	1.485834
C16	C17	1.348253
C17	C18	1.484447
C17	C20	1.452774
C19	H41	1.092107
C19	H42	1.091513
C19	H43	1.087250
C20	C21	1.335703
C20	H44	1.086253
C21	H45	1.081938
C21	C22	1.489919
C22	H48	1.089884
C22	H46	1.092078
C22	H47	1.092306

Total SCF energy

	Value	Units
Total Energy	-965.41411614	Eh
Nuclear Repulsion	1785.34315477	Eh
Electronic Energy	-2750.75727091	Eh
One Electron Energy	-4856.92309990	Eh
Two Electron Energy	2106.16582899	Eh
Potential Energy	-1926.46290012	Eh
Kinetic Energy	961.04878397	Eh
Virial Ratio	2.00454226
Dispersion correction	-0.021802365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.50145	-11.99066	0.51079
y	3.87563	-2.80234	1.07329
z	11.58481	-10.50456	1.08025
μ [Debye]			4.08257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41411614	Eh
Final Single Point Energy	-965.43591851
Nuclear Repulsion	1785.34315477	Eh
Dispersion correction	-0.021802365	Eh

Report data

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