Allethrin_RS_CONF15_gas

Title:	Allethrin_RS_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453629
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_CONF15_gas
O	-0.062740	1.618288	1.248049
O	0.125559	0.560900	-0.709296
O	-4.144167	1.775913	-1.183894
C	3.156437	1.194875	-0.525477
C	3.002776	-0.058315	0.277152
C	2.086952	1.144423	0.544426
C	2.815931	1.229067	-1.995599
C	4.343623	2.068580	-0.188524
C	2.490479	-1.321452	-0.281825
C	0.641835	1.062349	0.256015
C	2.832576	-2.554857	0.102666
C	-1.488112	1.579840	1.191453
C	3.809266	-2.892261	1.188430
C	2.222530	-3.751111	-0.566784
C	-2.151480	2.371947	0.067294
C	-2.079456	0.194100	1.093056
C	-3.122653	0.159222	0.254257
C	-3.275703	1.467142	-0.409048
C	-1.551762	-0.920160	1.920418
C	-4.036479	-0.983915	-0.031652
C	-3.477019	-2.038390	-0.943662
C	-2.263750	-2.058176	-1.477235
H	3.740989	-0.178406	1.061949
H	2.311055	1.690656	1.453185
H	2.606575	2.252963	-2.309795
H	3.673016	0.876998	-2.571955
H	1.958018	0.624372	-2.269028
H	5.225418	1.745236	-0.744451
H	4.148628	3.110103	-0.450125
H	4.591715	2.034543	0.873203
H	1.766440	-1.240047	-1.082173
H	-1.768289	1.999871	2.161729
H	3.319515	-3.465208	1.980135
H	4.275413	-2.025664	1.651614
H	4.609591	-3.526546	0.799155
H	1.710195	-4.388321	0.158632
H	2.987334	-4.372130	-1.040285
H	1.498810	-3.468958	-1.330428
H	-1.475128	2.561903	-0.766193
H	-2.543183	3.335539	0.393995
H	-2.232738	-1.768984	1.932928
H	-0.599799	-1.279980	1.522298
H	-1.368819	-0.602813	2.948628
H	-4.957380	-0.592915	-0.474412
H	-4.343995	-1.461237	0.905502
H	-4.164331	-2.848265	-1.169180
H	-1.963578	-2.867189	-2.129454
H	-1.536959	-1.276306	-1.301963

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	1.337769
O1	C12	1.427013
O2	C10	1.204084
O3	C18	1.204141
C4	C5	1.496098
C4	C6	1.513617
C4	C8	1.512054
C4	C7	1.509428
C5	C6	1.535170
C5	H23	1.084106
C5	C9	1.473234
C6	H24	1.083714
C6	C10	1.475900
C7	H26	1.091207
C7	H25	1.091289
C7	H27	1.084636
C8	H29	1.091434
C8	H30	1.090859
C8	H28	1.091407
C9	C11	1.336470
C9	H31	1.082320
C11	C14	1.500448
C11	C13	1.498882
C12	H32	1.093783
C12	C16	1.509849
C12	C15	1.526835
C13	H34	1.087577
C13	H35	1.092874
C13	H33	1.093124
C14	H38	1.089281
C14	H36	1.093047
C14	H37	1.093066
C15	H39	1.090062
C15	C18	1.519688
C15	H40	1.090263
C16	C17	1.339052
C16	C19	1.484777
C17	C18	1.474467
C17	C20	1.491169
C19	H43	1.091510
C19	H42	1.092796
C19	H41	1.088295
C20	H45	1.095746
C20	C21	1.502223
C20	H44	1.094064
C21	C22	1.325562
C21	H46	1.085888
C22	H48	1.081788
C22	H47	1.081663

Total SCF energy

	Value	Units
Total Energy	-965.40126015	Eh
Nuclear Repulsion	1877.81243011	Eh
Electronic Energy	-2843.21369026	Eh
One Electron Energy	-5042.00738219	Eh
Two Electron Energy	2198.79369193	Eh
Potential Energy	-1926.43982430	Eh
Kinetic Energy	961.03856415	Eh
Virial Ratio	2.00453956
Dispersion correction	-0.025037272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.76913	-18.33000	1.43913
y	-14.03145	13.61287	-0.41858
z	0.53749	0.88669	1.42418
μ [Debye]			5.25520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40126015	Eh
Final Single Point Energy	-965.42629742
Nuclear Repulsion	1877.81243011	Eh
Dispersion correction	-0.025037272	Eh

Report data

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