Prallethrin_RS_CONF65_gas

Title:	Prallethrin_RS_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462601
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_CONF65_gas
O	0.329740	-0.327022	0.330839
O	-1.517948	0.506545	1.277322
O	3.833144	-0.804299	3.295834
C	-3.057474	-1.628332	-0.375396
C	-2.860154	-0.537172	-1.381489
C	-1.673271	-1.042893	-0.557864
C	-3.865584	-1.385223	0.875321
C	-3.230538	-3.028523	-0.917916
C	-3.415757	0.818678	-1.227185
C	-1.001803	-0.200707	0.452998
C	-4.024279	1.526324	-2.183637
C	1.162361	0.390838	1.236698
C	-4.558068	2.898268	-1.894139
C	-4.250449	1.068055	-3.593512
C	1.582700	-0.440558	2.444744
C	2.446136	0.723954	0.521221
C	3.518733	0.319552	1.211296
C	3.099449	-0.373567	2.444152
C	2.407263	1.450523	-0.772729
C	4.969764	0.509388	0.881710
C	5.349193	-0.040356	-0.412949
C	5.653141	-0.485221	-1.485136
H	-2.804531	-0.884676	-2.406902
H	-0.979259	-1.661884	-1.114418
H	-4.916926	-1.590017	0.666194
H	-3.549701	-2.062043	1.670870
H	-3.793855	-0.373412	1.259144
H	-2.653999	-3.189654	-1.830114
H	-2.909706	-3.773798	-0.187730
H	-4.279158	-3.221321	-1.151429
H	-3.325099	1.276000	-0.249456
H	0.658903	1.312721	1.542064
H	1.269985	-1.481189	2.335433
H	1.173747	-0.077702	3.387595
H	-4.374081	3.202651	-0.864670
H	-4.102933	3.643987	-2.551166
H	-5.635726	2.945953	-2.071397
H	-5.319226	1.049733	-3.821582
H	-3.795769	1.764223	-4.302664
H	-3.857681	0.076851	-3.807577
H	3.390449	1.791225	-1.088121
H	1.740476	2.312939	-0.710321
H	2.012912	0.803143	-1.557995
H	5.223804	1.573632	0.906253
H	5.568628	0.038638	1.665409
H	5.927115	-0.888575	-2.429669

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	1.343088
O1	C12	1.424486
O2	C10	1.202548
O3	C18	1.203827
C4	C6	1.513952
C4	C7	1.508787
C4	C5	1.497260
C4	C8	1.511560
C5	C6	1.530622
C5	H23	1.084124
C5	C9	1.473375
C6	C10	1.477156
C6	H24	1.083769
C7	H27	1.084540
C7	H26	1.091222
C7	H25	1.091327
C8	H30	1.091468
C8	H28	1.091085
C8	H29	1.091577
C9	C11	1.336362
C9	H31	1.083197
C11	C13	1.500323
C11	C14	1.499637
C12	H32	1.093886
C12	C16	1.506968
C12	C15	1.525542
C13	H35	1.089177
C13	H37	1.093179
C13	H36	1.093128
C14	H38	1.092994
C14	H39	1.092831
C14	H40	1.087463
C15	C18	1.518228
C15	H34	1.089897
C15	H33	1.092086
C16	C19	1.484493
C16	C17	1.337987
C17	C20	1.500052
C17	C18	1.475177
C19	H41	1.087292
C19	H42	1.091907
C19	H43	1.091447
C20	H45	1.092899
C20	H44	1.094419
C20	C21	1.456821
C21	C22	1.199948
C22	H46	1.062967

Total SCF energy

	Value	Units
Total Energy	-964.14776178	Eh
Nuclear Repulsion	1746.09425637	Eh
Electronic Energy	-2710.24201815	Eh
One Electron Energy	-4776.81615100	Eh
Two Electron Energy	2066.57413285	Eh
Potential Energy	-1923.96174483	Eh
Kinetic Energy	959.81398305	Eh
Virial Ratio	2.00451523
Dispersion correction	-0.020715993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.85932	25.99864	-0.86069
y	2.48321	-2.16356	0.31966
z	-15.96364	14.46072	-1.50292
μ [Debye]			4.47654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14776178	Eh
Final Single Point Energy	-964.16847777
Nuclear Repulsion	1746.09425637	Eh
Dispersion correction	-0.020715993	Eh

Report data

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