Prallethrin_RS_CONF5_gas

Title:	Prallethrin_RS_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462592
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_CONF5_gas
O	-0.154677	-0.746391	0.983702
O	-1.401925	1.117761	0.954516
O	4.011977	-1.406072	2.864797
C	-3.728858	-0.734906	0.084554
C	-3.046241	-0.331054	-1.176486
C	-2.227336	-0.910501	-0.017137
C	-4.339079	0.294747	1.003691
C	-4.514880	-2.025996	0.054613
C	-2.909406	1.080276	-1.606216
C	-1.263101	-0.046261	0.687958
C	-2.097186	1.503215	-2.575661
C	0.917614	-0.086555	1.651968
C	-2.062356	2.942508	-2.989878
C	-1.161293	0.603254	-3.324135
C	1.620099	-1.049048	2.601410
C	1.984292	0.339858	0.671450
C	3.194188	-0.100090	1.037981
C	3.092467	-0.922463	2.256200
C	1.644095	1.169084	-0.511428
C	4.513999	0.156156	0.373383
C	4.586615	-0.390978	-0.975099
C	4.636810	-0.837815	-2.087574
H	-3.146823	-1.038157	-1.995055
H	-1.884080	-1.929586	-0.151819
H	-5.357100	0.515572	0.677158
H	-4.400239	-0.097419	2.020226
H	-3.786400	1.227772	1.047316
H	-4.075790	-2.759341	-0.623064
H	-4.561335	-2.477713	1.046950
H	-5.538573	-1.843278	-0.276788
H	-3.537619	1.811260	-1.109989
H	0.534353	0.792683	2.176967
H	1.299900	-2.077275	2.420878
H	1.443232	-0.833863	3.655213
H	-2.291544	3.052939	-4.052884
H	-2.773555	3.547023	-2.428937
H	-1.067468	3.369282	-2.839463
H	-0.147073	1.010359	-3.313574
H	-1.115408	-0.404580	-2.915296
H	-1.448587	0.526790	-4.376189
H	1.068987	0.581133	-1.230356
H	2.530708	1.533078	-1.026098
H	1.018909	2.017017	-0.229080
H	4.715774	1.230910	0.336852
H	5.305715	-0.282288	0.985995
H	4.685801	-1.244788	-3.068265

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	1.425402
O1	C10	1.343968
O2	C10	1.202195
O3	C18	1.204063
C4	C7	1.509095
C4	C6	1.515171
C4	C8	1.511833
C4	C5	1.489726
C5	C6	1.533119
C5	H23	1.086355
C5	C9	1.481636
C6	C10	1.474388
C6	H24	1.083743
C7	H27	1.085308
C7	H25	1.091675
C7	H26	1.091274
C8	H29	1.091302
C8	H30	1.091403
C8	H28	1.090798
C9	H31	1.084080
C9	C11	1.333568
C11	C13	1.498117
C11	C14	1.498679
C12	H32	1.093422
C12	C16	1.510313
C12	C15	1.523587
C13	H36	1.088989
C13	H35	1.093025
C13	H37	1.092961
C14	H39	1.088570
C14	H40	1.093253
C14	H38	1.092926
C15	C18	1.517584
C15	H34	1.089994
C15	H33	1.091957
C16	C19	1.484099
C16	C17	1.338562
C17	C18	1.473330
C17	C20	1.499751
C19	H43	1.090673
C19	H41	1.092380
C19	H42	1.087869
C20	H44	1.094141
C20	C21	1.457063
C20	H45	1.092859
C21	C22	1.199910
C22	H46	1.062912

Total SCF energy

	Value	Units
Total Energy	-964.14633838	Eh
Nuclear Repulsion	1802.34455685	Eh
Electronic Energy	-2766.49089523	Eh
One Electron Energy	-4889.33971673	Eh
Two Electron Energy	2122.84882150	Eh
Potential Energy	-1923.97145308	Eh
Kinetic Energy	959.82511470	Eh
Virial Ratio	2.00450209
Dispersion correction	-0.023156654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.29797	20.13899	-1.15899
y	6.00960	-5.77345	0.23615
z	-14.50314	13.55946	-0.94369
μ [Debye]			3.84607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14633838	Eh
Final Single Point Energy	-964.16949504
Nuclear Repulsion	1802.34455685	Eh
Dispersion correction	-0.023156654	Eh

Report data

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