Prallethrin_RS_CONF78_gas

Title:	Prallethrin_RS_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445723
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF78_gas
O	0.411251	0.241521	0.011325
O	-0.905524	-1.493656	0.485714
O	4.609707	-1.710853	0.334553
C	-2.469651	-0.602422	-2.069799
C	-3.145165	0.128265	-0.951246
C	-1.623752	0.181720	-1.084325
C	-2.449248	-2.110476	-2.099847
C	-2.572830	0.008106	-3.448248
C	-3.826708	-0.552188	0.165638
C	-0.718057	-0.469855	-0.118545
C	-5.036986	-0.251291	0.644918
C	1.388484	-0.267468	0.915239
C	-5.614481	-1.033006	1.788205
C	-5.930340	0.838337	0.132478
C	2.190314	-1.447436	0.373689
C	2.401685	0.822120	1.149599
C	3.651750	0.383429	0.965680
C	3.639424	-1.024489	0.527859
C	1.964799	2.178023	1.565422
C	4.934752	1.135637	1.154681
C	5.064821	2.264309	0.242648
C	5.159060	3.196023	-0.507387
H	-3.599644	1.066766	-1.248675
H	-1.234623	1.120748	-1.459919
H	-2.391101	-2.571756	-1.119284
H	-3.358163	-2.472076	-2.583506
H	-1.600088	-2.468650	-2.684673
H	-3.484132	-0.326763	-3.946879
H	-2.596113	1.098086	-3.414272
H	-1.725781	-0.285741	-4.070767
H	-3.297253	-1.371921	0.633517
H	0.901210	-0.526380	1.861535
H	1.981537	-1.619963	-0.684418
H	1.991406	-2.383086	0.894867
H	-5.829774	-0.382868	2.640212
H	-6.561704	-1.500669	1.507366
H	-4.941637	-1.818513	2.129550
H	-6.883113	0.422692	-0.204672
H	-6.167884	1.549484	0.927543
H	-5.510591	1.400320	-0.698668
H	1.486615	2.692584	0.730210
H	2.795137	2.795849	1.900119
H	1.225170	2.120515	2.366205
H	5.015715	1.493168	2.185655
H	5.769861	0.447046	1.002737
H	5.250945	4.014964	-1.178410

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	1.340992
O1	C12	1.425172
O2	C10	1.203512
O3	C18	1.204123
C4	C7	1.508491
C4	C5	1.497125
C4	C8	1.511129
C4	C6	1.517097
C5	H23	1.084343
C5	C6	1.528157
C5	C9	1.474770
C6	H24	1.083635
C6	C10	1.475657
C7	H27	1.091505
C7	H25	1.085202
C7	H26	1.091241
C8	H28	1.091440
C8	H30	1.091498
C8	H29	1.090758
C9	H31	1.082218
C9	C11	1.336047
C11	C14	1.499322
C11	C13	1.500561
C12	H32	1.095421
C12	C15	1.525953
C12	C16	1.506221
C13	H37	1.089154
C13	H35	1.093136
C13	H36	1.093074
C14	H40	1.087574
C14	H39	1.092834
C14	H38	1.092798
C15	H33	1.092220
C15	H34	1.089326
C15	C18	1.517423
C16	C19	1.483998
C16	C17	1.337512
C17	C18	1.474474
C17	C20	1.499211
C19	H42	1.087746
C19	H43	1.091610
C19	H41	1.091335
C20	H45	1.093001
C20	H44	1.094208
C20	C21	1.456922
C21	C22	1.199802
C22	H46	1.062722

Total SCF energy

	Value	Units
Total Energy	-964.14827882	Eh
Nuclear Repulsion	1745.80894614	Eh
Electronic Energy	-2709.95722496	Eh
One Electron Energy	-4776.29264352	Eh
Two Electron Energy	2066.33541856	Eh
Potential Energy	-1923.97211472	Eh
Kinetic Energy	959.82383590	Eh
Virial Ratio	2.00450545
Dispersion correction	-0.020816845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.44310	29.09974	-1.34336
y	2.62072	-1.35818	1.26254
z	-4.29131	4.31133	0.02002
μ [Debye]			4.68618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14827882	Eh
Final Single Point Energy	-964.16909567
Nuclear Repulsion	1745.80894614	Eh
Dispersion correction	-0.020816845	Eh

Report data

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