Prallethrin_RS_CONF16_gas

Title:	Prallethrin_RS_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462574
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_CONF16_gas
O	-0.123803	-0.522955	1.225905
O	-1.126207	1.331299	0.471640
O	3.983715	-1.014959	3.242365
C	-3.683874	-0.416602	0.245185
C	-2.959174	-0.717204	-1.029879
C	-2.221953	-0.802326	0.311307
C	-4.152542	0.983558	0.556325
C	-4.640101	-1.473642	0.748093
C	-2.641286	0.307854	-2.039591
C	-1.141285	0.142308	0.658475
C	-2.738878	0.165828	-3.364692
C	1.037145	0.204691	1.624389
C	-2.379799	1.301703	-4.276630
C	-3.196131	-1.071311	-4.077384
C	1.655242	-0.438973	2.858133
C	2.113543	0.135078	0.565606
C	3.276051	-0.291980	1.074959
C	3.115486	-0.635750	2.499420
C	1.834900	0.558532	-0.829818
C	4.599957	-0.438354	0.384026
C	5.102397	0.812739	-0.168862
C	5.511072	1.842804	-0.629352
H	-3.160679	-1.702512	-1.434600
H	-2.023974	-1.813017	0.648636
H	-4.253666	1.118376	1.634505
H	-3.493287	1.763180	0.190516
H	-5.136320	1.139804	0.110717
H	-4.298443	-2.482745	0.512991
H	-4.759222	-1.408499	1.831086
H	-5.625093	-1.344674	0.296182
H	-2.298867	1.265611	-1.668583
H	0.770469	1.249846	1.802425
H	1.201586	-1.410597	3.063673
H	1.554690	0.162778	3.761506
H	-2.042674	2.179037	-3.726417
H	-1.583994	1.013549	-4.968511
H	-3.232960	1.598379	-4.892033
H	-2.417590	-1.437811	-4.750796
H	-3.470407	-1.889133	-3.415494
H	-4.065558	-0.852480	-4.701853
H	2.727463	0.538577	-1.450536
H	1.425892	1.569679	-0.848655
H	1.084066	-0.088109	-1.289333
H	5.324947	-0.830558	1.101761
H	4.528781	-1.182508	-0.414890
H	5.878259	2.757140	-1.028429

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	1.341574
O1	C12	1.426905
O2	C10	1.203675
O3	C18	1.203989
C4	C5	1.497111
C4	C7	1.508942
C4	C6	1.513396
C4	C8	1.511496
C5	C9	1.473538
C5	H23	1.084083
C5	C6	1.532815
C6	H24	1.083736
C6	C10	1.476720
C7	H26	1.084548
C7	H27	1.091237
C7	H25	1.091272
C8	H30	1.091359
C8	H28	1.091005
C8	H29	1.091470
C9	H31	1.082680
C9	C11	1.336259
C11	C13	1.500260
C11	C14	1.499174
C12	H32	1.093235
C12	C15	1.522653
C12	C16	1.511456
C13	H36	1.093178
C13	H35	1.089083
C13	H37	1.092987
C14	H38	1.092672
C14	H40	1.092590
C14	H39	1.087271
C15	C18	1.516479
C15	H33	1.091835
C15	H34	1.090091
C16	C17	1.339121
C16	C19	1.484642
C17	C20	1.500514
C17	C18	1.474126
C19	H41	1.087363
C19	H42	1.090899
C19	H43	1.092268
C20	H44	1.092968
C20	H45	1.094120
C20	C21	1.457177
C21	C22	1.200042
C22	H46	1.063061

Total SCF energy

	Value	Units
Total Energy	-964.14813846	Eh
Nuclear Repulsion	1763.69460386	Eh
Electronic Energy	-2727.84274232	Eh
One Electron Energy	-4811.99000445	Eh
Two Electron Energy	2084.14726213	Eh
Potential Energy	-1923.96267324	Eh
Kinetic Energy	959.81453478	Eh
Virial Ratio	2.00451504
Dispersion correction	-0.021431142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.48583	24.16796	-1.31786
y	0.01804	-0.31530	-0.29727
z	-18.38688	17.32769	-1.05919
μ [Debye]			4.36347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14813846	Eh
Final Single Point Energy	-964.1695696
Nuclear Repulsion	1763.69460386	Eh
Dispersion correction	-0.021431142	Eh

Report data

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