Allethrin_CONF30_gas

Title:	Allethrin_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453277
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_CONF30_gas
O	0.328141	1.696096	-0.586666
O	0.268191	-0.542267	-0.616475
O	4.732566	0.051614	-1.370346
C	-2.599791	-0.026460	-1.807345
C	-2.684943	-0.408001	-0.361634
C	-1.759065	0.716209	-0.784801
C	-1.959477	-0.999206	-2.768109
C	-3.723658	0.765190	-2.434425
C	-3.851693	-0.111966	0.489684
C	-0.299881	0.518423	-0.660958
C	-4.438980	-0.945281	1.352004
C	1.742130	1.734089	-0.408146
C	-5.613692	-0.500550	2.171863
C	-4.014640	-2.361753	1.597137
C	2.595577	1.191002	-1.550935
C	2.246942	1.025193	0.824674
C	3.397870	0.383249	0.587731
C	3.732299	0.469109	-0.846137
C	1.534910	1.151446	2.121334
C	4.272387	-0.329780	1.561841
C	3.806592	-1.703747	1.950638
C	2.698991	-2.307184	1.542553
H	-2.153042	-1.322772	-0.124968
H	-2.090732	1.725894	-0.569185
H	-1.193039	-1.613527	-2.302294
H	-2.722003	-1.667012	-3.172887
H	-1.504133	-0.473644	-3.609918
H	-3.372362	1.283473	-3.328007
H	-4.536164	0.100487	-2.732295
H	-4.143377	1.515910	-1.766277
H	-4.260788	0.890844	0.409560
H	1.928261	2.804644	-0.281339
H	-6.492014	-1.117835	1.967124
H	-5.406471	-0.600655	3.240315
H	-5.881942	0.537517	1.979489
H	-3.204991	-2.696963	0.953762
H	-3.691801	-2.494495	2.632607
H	-4.855279	-3.042793	1.445475
H	2.977591	1.967998	-2.213029
H	2.054531	0.472451	-2.167450
H	2.148838	0.811168	2.952997
H	0.628226	0.542510	2.123757
H	1.227988	2.181553	2.310957
H	5.277261	-0.409602	1.136769
H	4.387386	0.270460	2.471226
H	4.470048	-2.226544	2.632999
H	2.458105	-3.304529	1.884815
H	1.999478	-1.845137	0.858216

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	1.336729
O1	C12	1.425720
O2	C10	1.204055
O3	C18	1.204006
C4	C6	1.517885
C4	C8	1.510965
C4	C5	1.497633
C4	C7	1.509736
C5	C6	1.516631
C5	C9	1.474342
C5	H23	1.084313
C6	C10	1.477726
C6	H24	1.084416
C7	H27	1.091877
C7	H25	1.087107
C7	H26	1.091447
C8	H28	1.091107
C8	H30	1.089113
C8	H29	1.091202
C9	H31	1.086005
C9	C11	1.335259
C11	C14	1.498849
C11	C13	1.499968
C12	H32	1.093989
C12	C15	1.526199
C12	C16	1.509044
C13	H34	1.092955
C13	H33	1.092890
C13	H35	1.089288
C14	H38	1.092470
C14	H37	1.092723
C14	H36	1.087119
C15	C18	1.519871
C15	H40	1.090476
C15	H39	1.089966
C16	C19	1.484674
C16	C17	1.338981
C17	C18	1.474853
C17	C20	1.490664
C19	H41	1.088283
C19	H43	1.091457
C19	H42	1.092193
C20	H45	1.095671
C20	C21	1.501970
C20	H44	1.093997
C21	C22	1.325688
C21	H46	1.085867
C22	H47	1.081604
C22	H48	1.082184

Total SCF energy

	Value	Units
Total Energy	-965.40383095	Eh
Nuclear Repulsion	1833.88364539	Eh
Electronic Energy	-2799.28747633	Eh
One Electron Energy	-4954.02392126	Eh
Two Electron Energy	2154.73644493	Eh
Potential Energy	-1926.44375505	Eh
Kinetic Energy	961.03992411	Eh
Virial Ratio	2.00454082
Dispersion correction	-0.023676794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.26948	22.63789	-1.63159
y	-6.45764	7.29935	0.84171
z	6.55570	-5.77994	0.77576
μ [Debye]			5.06601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40383095	Eh
Final Single Point Energy	-965.42750774
Nuclear Repulsion	1833.88364539	Eh
Dispersion correction	-0.023676794	Eh

Report data

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