Allethrin_RS_CONF249_gas

Title:	Allethrin_RS_CONF249_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453665
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_CONF249_gas
O	0.183224	0.881070	0.643732
O	0.701040	2.800604	1.653386
O	-4.063803	1.934691	-0.916388
C	2.883743	0.946380	-0.687160
C	3.123514	0.232329	0.607194
C	2.440493	1.589319	0.614328
C	1.894070	0.415002	-1.696971
C	4.076436	1.609516	-1.338116
C	2.436098	-1.017745	1.022333
C	1.040450	1.830992	1.028262
C	2.640714	-2.218189	0.478294
C	-1.184838	1.045645	1.007571
C	3.558482	-2.459998	-0.680398
C	1.957483	-3.441327	1.011989
C	-1.923369	2.124064	0.221648
C	-1.895456	-0.239282	0.669843
C	-3.010862	-0.022870	-0.038792
C	-3.146147	1.416891	-0.332915
C	-1.356493	-1.541163	1.136900
C	-4.002529	-1.028707	-0.531221
C	-3.517349	-1.708023	-1.776787
C	-3.316319	-3.012798	-1.896974
H	4.146735	0.296149	0.972751
H	3.063190	2.409554	0.951701
H	2.431773	-0.146732	-2.462939
H	1.148710	-0.248115	-1.270357
H	1.376234	1.232901	-2.200990
H	3.763805	2.441996	-1.970552
H	4.781533	1.998817	-0.602748
H	4.615820	0.899301	-1.968660
H	1.773055	-0.953173	1.878803
H	-1.246534	1.233069	2.085294
H	4.065123	-1.557949	-1.016743
H	3.012283	-2.876713	-1.530260
H	4.324149	-3.193376	-0.415254
H	1.346979	-3.919134	0.241158
H	1.312060	-3.215186	1.859966
H	2.686736	-4.187606	1.336588
H	-1.319815	2.492709	-0.610871
H	-2.199033	2.989499	0.822437
H	-0.441867	-1.789282	0.594850
H	-1.092630	-1.499282	2.195897
H	-2.063110	-2.354763	0.988307
H	-4.942976	-0.511907	-0.740847
H	-4.212886	-1.772504	0.240737
H	-3.320784	-1.057522	-2.622940
H	-2.964259	-3.449046	-2.821486
H	-3.503524	-3.697507	-1.078531

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	1.425152
O1	C10	1.336058
O2	C10	1.202550
O3	C18	1.204429
C4	C5	1.497568
C4	C6	1.517798
C4	C7	1.510475
C4	C8	1.511956
C5	H23	1.088433
C5	C6	1.519207
C5	C9	1.485788
C6	H24	1.083678
C6	C10	1.479820
C7	H26	1.085028
C7	H25	1.091502
C7	H27	1.091397
C8	H28	1.091209
C8	H30	1.092212
C8	H29	1.090634
C9	C11	1.333759
C9	H31	1.085051
C11	C14	1.499234
C11	C13	1.497777
C12	C16	1.506677
C12	H32	1.095637
C12	C15	1.525153
C13	H33	1.087890
C13	H35	1.092882
C13	H34	1.092818
C14	H38	1.092752
C14	H37	1.089392
C14	H36	1.093250
C15	H39	1.092366
C15	C18	1.517504
C15	H40	1.088998
C16	C17	1.339077
C16	C19	1.484425
C17	C18	1.475711
C17	C20	1.495860
C19	H42	1.092178
C19	H41	1.091752
C19	H43	1.087811
C20	H45	1.092430
C20	C21	1.499435
C20	H44	1.093374
C21	H46	1.085248
C21	C22	1.325630
C22	H47	1.081194
C22	H48	1.083384

Total SCF energy

	Value	Units
Total Energy	-965.39897210	Eh
Nuclear Repulsion	1879.44814055	Eh
Electronic Energy	-2844.84711264	Eh
One Electron Energy	-5044.63353799	Eh
Two Electron Energy	2199.78642535	Eh
Potential Energy	-1926.45311482	Eh
Kinetic Energy	961.05414273	Eh
Virial Ratio	2.00452090
Dispersion correction	-0.026664089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.61571	-14.29921	1.31650
y	-19.36706	17.73648	-1.63059
z	-6.73943	6.80414	0.06471
μ [Debye]			5.32941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.3989721	Eh
Final Single Point Energy	-965.42563619
Nuclear Repulsion	1879.44814055	Eh
Dispersion correction	-0.026664089	Eh

Report data

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