Prallethrin_RS_CONF14_gas

Title:	Prallethrin_RS_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462573
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF14_gas
O	-0.109183	-0.521496	1.217224
O	-1.121985	1.325273	0.457974
O	3.991036	-0.989089	3.252174
C	-3.671438	-0.437758	0.250087
C	-2.953748	-0.737300	-1.029193
C	-2.206673	-0.814749	0.306300
C	-4.145300	0.961033	0.559250
C	-4.617189	-1.498878	0.763875
C	-2.649746	0.285991	-2.045524
C	-1.130323	0.136709	0.648069
C	-2.795719	0.148526	-3.366587
C	1.046624	0.213263	1.617221
C	-2.440761	1.275838	-4.290485
C	-3.303814	-1.078134	-4.062816
C	1.662466	-0.421450	2.856731
C	2.127724	0.143753	0.563400
C	3.290299	-0.274674	1.079722
C	3.124725	-0.614805	2.504511
C	1.851894	0.558284	-0.835254
C	4.618510	-0.415371	0.395857
C	5.112886	0.836290	-0.163076
C	5.511761	1.868851	-0.626033
H	-3.151275	-1.725249	-1.429452
H	-2.000920	-1.823533	0.644610
H	-3.496653	1.742460	0.178452
H	-5.136066	1.107469	0.125963
H	-4.232757	1.102601	1.637754
H	-4.722729	-1.435431	1.848382
H	-5.608385	-1.373441	0.324739
H	-4.274431	-2.506307	0.523256
H	-2.275876	1.235678	-1.684001
H	0.774497	1.258104	1.788835
H	1.211251	-1.393309	3.066347
H	1.556718	0.185220	3.756232
H	-3.306701	1.593135	-4.877044
H	-2.064014	2.144615	-3.752474
H	-1.675769	0.968866	-5.008593
H	-4.170870	-0.833905	-4.681187
H	-2.545375	-1.479232	-4.739855
H	-3.601803	-1.878440	-3.389644
H	1.432389	1.564956	-0.861024
H	1.110181	-0.098763	-1.294900
H	2.747533	0.544482	-1.451670
H	5.343180	-0.797366	1.119410
H	4.557173	-1.165096	-0.398651
H	5.872796	2.784370	-1.027766

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	1.341603
O1	C12	1.426800
O2	C10	1.203698
O3	C18	1.203986
C4	C5	1.497118
C4	C7	1.508888
C4	C6	1.513545
C4	C8	1.511423
C5	C9	1.473930
C5	C6	1.532208
C5	H23	1.084098
C6	H24	1.083713
C6	C10	1.476688
C7	H25	1.084610
C7	H26	1.091237
C7	H27	1.091266
C8	H30	1.091006
C8	H29	1.091350
C8	H28	1.091476
C9	H31	1.082766
C9	C11	1.336193
C11	C13	1.500138
C11	C14	1.499196
C12	C16	1.511340
C12	H32	1.093251
C12	C15	1.522664
C13	H37	1.093217
C13	H36	1.089113
C13	H35	1.092969
C14	H39	1.092928
C14	H38	1.092619
C14	H40	1.087404
C15	C18	1.516459
C15	H33	1.091808
C15	H34	1.090107
C16	C19	1.484638
C16	C17	1.339123
C17	C20	1.500537
C17	C18	1.474153
C19	H43	1.087349
C19	H41	1.090888
C19	H42	1.092302
C20	H44	1.092976
C20	H45	1.094117
C20	C21	1.457213
C21	C22	1.199839
C22	H46	1.062973

Total SCF energy

	Value	Units
Total Energy	-964.14810055	Eh
Nuclear Repulsion	1762.53888667	Eh
Electronic Energy	-2726.68698722	Eh
One Electron Energy	-4809.67847657	Eh
Two Electron Energy	2082.99148934	Eh
Potential Energy	-1923.96363781	Eh
Kinetic Energy	959.81553726	Eh
Virial Ratio	2.00451395
Dispersion correction	-0.021413121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.71528	24.40075	-1.31454
y	-0.14210	-0.16338	-0.30548
z	-18.34030	17.28334	-1.05696
μ [Debye]			4.35715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14810055	Eh
Final Single Point Energy	-964.16951367
Nuclear Repulsion	1762.53888667	Eh
Dispersion correction	-0.021413121	Eh

Report data

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