Allethrin_CONF146_gas

Title:	Allethrin_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453248
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_CONF146_gas
O	0.232752	0.426790	0.084156
O	-0.797661	-0.045328	2.020319
O	4.271955	2.541470	-0.616002
C	-2.559659	-1.846810	0.149469
C	-3.290935	-0.588568	0.474610
C	-1.879011	-0.502670	-0.063731
C	-2.129045	-2.758753	1.271792
C	-2.919432	-2.589885	-1.115495
C	-4.437546	-0.118969	-0.345544
C	-0.791049	-0.033685	0.816678
C	-4.646954	1.134032	-0.752066
C	1.388790	0.933949	0.751094
C	-5.849058	1.495211	-1.572278
C	-3.728851	2.274642	-0.435239
C	1.956756	2.123999	-0.010077
C	2.493365	-0.094360	0.743267
C	3.633585	0.399493	0.242740
C	3.427418	1.794167	-0.195414
C	2.256444	-1.460964	1.274037
C	4.947356	-0.285658	0.091208
C	5.049266	-1.187820	-1.106372
C	4.080299	-1.483274	-1.961302
H	-3.362368	-0.376375	1.539266
H	-1.776796	-0.202875	-1.100399
H	-1.236065	-3.324268	0.996954
H	-1.918493	-2.225762	2.195356
H	-2.921102	-3.481069	1.478369
H	-3.757520	-3.267122	-0.937969
H	-3.202424	-1.919325	-1.926626
H	-2.077213	-3.192369	-1.459465
H	-5.175858	-0.871918	-0.607799
H	1.129870	1.193857	1.780884
H	-6.475990	0.630592	-1.785684
H	-6.464095	2.239143	-1.059899
H	-5.553692	1.940487	-2.525754
H	-4.283787	3.092461	0.030303
H	-2.920872	2.000032	0.238161
H	-3.285813	2.682761	-1.347535
H	1.829327	3.075908	0.505534
H	1.487167	2.220451	-0.991281
H	1.548540	-2.001917	0.641770
H	1.817742	-1.421852	2.272481
H	3.171742	-2.048211	1.311525
H	5.733987	0.471389	0.023303
H	5.178340	-0.869039	0.988842
H	6.031011	-1.625458	-1.258361
H	4.259646	-2.146728	-2.795947
H	3.081447	-1.075897	-1.870710

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	C12	1.427740
O1	C10	1.340446
O2	C10	1.203715
O3	C18	1.203577
C4	C7	1.508866
C4	C5	1.491192
C4	C8	1.510540
C4	C6	1.521660
C5	H23	1.087943
C5	C6	1.513512
C5	C9	1.485898
C6	H24	1.083977
C6	C10	1.476052
C7	H26	1.086914
C7	H25	1.092134
C7	H27	1.091682
C8	H30	1.091162
C8	H29	1.089802
C8	H28	1.092043
C9	C11	1.333838
C9	H31	1.086653
C11	C14	1.498093
C11	C13	1.499417
C12	C16	1.509161
C12	H32	1.093188
C12	C15	1.522559
C13	H34	1.092812
C13	H35	1.092991
C13	H33	1.089106
C14	H36	1.092479
C14	H37	1.087064
C14	H38	1.093219
C15	C18	1.518547
C15	H40	1.092052
C15	H39	1.090057
C16	C17	1.339597
C16	C19	1.485077
C17	C18	1.476347
C17	C20	1.489425
C19	H43	1.088134
C19	H42	1.091274
C19	H41	1.092483
C20	H45	1.095187
C20	C21	1.502824
C20	H44	1.093855
C21	H46	1.085565
C21	C22	1.325555
C22	H47	1.081189
C22	H48	1.082529

Total SCF energy

	Value	Units
Total Energy	-965.40569409	Eh
Nuclear Repulsion	1815.63344241	Eh
Electronic Energy	-2781.03913650	Eh
One Electron Energy	-4917.23841843	Eh
Two Electron Energy	2136.19928193	Eh
Potential Energy	-1926.44792778	Eh
Kinetic Energy	961.04223369	Eh
Virial Ratio	2.00454034
Dispersion correction	-0.023792227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.22821	17.26594	-0.96227
y	-10.02023	9.10737	-0.91286
z	-5.06405	4.97953	-0.08452
μ [Debye]			3.37822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40569409	Eh
Final Single Point Energy	-965.42948632
Nuclear Repulsion	1815.63344241	Eh
Dispersion correction	-0.023792227	Eh

Report data

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