Prallethrin_RS_CONF10_gas

Title:	Prallethrin_RS_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445759
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_CONF10_gas
O	-0.270175	-0.534127	1.248874
O	-1.260616	1.361662	0.580860
O	3.933480	-1.199270	2.987873
C	-3.854559	-0.302106	0.333902
C	-3.125797	-0.536987	-0.945666
C	-2.406215	-0.735636	0.396559
C	-4.286291	1.082825	0.749956
C	-4.845980	-1.365515	0.750314
C	-2.746837	0.548713	-1.876703
C	-1.295260	0.170842	0.742961
C	-2.022126	0.387961	-2.985734
C	0.933503	0.154404	1.582906
C	-1.726663	1.545549	-3.890577
C	-1.437857	-0.920800	-3.425116
C	1.609286	-0.519684	2.770346
C	1.936355	0.059181	0.455996
C	3.111360	-0.420263	0.882823
C	3.032476	-0.774707	2.311179
C	1.582474	0.505494	-0.914977
C	4.378486	-0.613477	0.103355
C	4.900706	0.625550	-0.458187
C	5.323395	1.645679	-0.927566
H	-3.354665	-1.481765	-1.428957
H	-2.234719	-1.766961	0.682373
H	-4.413266	1.126295	1.832878
H	-3.586537	1.865040	0.475233
H	-5.252349	1.313442	0.297219
H	-4.531242	-2.364042	0.443789
H	-4.974965	-1.376802	1.833880
H	-5.821815	-1.175199	0.300152
H	-3.102510	1.545627	-1.645374
H	0.710204	1.205260	1.785025
H	1.130762	-1.471970	3.007557
H	1.596390	0.083114	3.678615
H	-2.098058	1.361131	-4.901894
H	-2.175389	2.470578	-3.531592
H	-0.649351	1.707928	-3.979491
H	-1.587424	-1.724819	-2.707347
H	-1.863764	-1.238751	-4.380153
H	-0.361242	-0.823462	-3.587882
H	2.432761	0.464254	-1.591702
H	1.202007	1.527744	-0.900621
H	0.782831	-0.113627	-1.328662
H	5.129565	-1.053017	0.764656
H	4.219676	-1.336715	-0.702073
H	5.705549	2.550681	-1.333726

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	1.426357
O1	C10	1.343030
O2	C10	1.202302
O3	C18	1.204150
C4	C7	1.509148
C4	C6	1.513134
C4	C8	1.512334
C4	C5	1.491160
C5	H23	1.085613
C5	C6	1.535848
C5	C9	1.479589
C6	H24	1.083850
C6	C10	1.475099
C7	H26	1.084891
C7	H27	1.091523
C7	H25	1.091207
C8	H30	1.091384
C8	H28	1.090905
C8	H29	1.091274
C9	H31	1.083445
C9	C11	1.334540
C11	C13	1.498682
C11	C14	1.499094
C12	C16	1.511524
C12	H32	1.093166
C12	C15	1.523513
C13	H35	1.093026
C13	H36	1.088992
C13	H37	1.093103
C14	H39	1.092971
C14	H38	1.088122
C14	H40	1.093191
C15	C18	1.517017
C15	H33	1.091835
C15	H34	1.090176
C16	C19	1.484585
C16	C17	1.338912
C17	C18	1.473789
C17	C20	1.500170
C19	H42	1.090851
C19	H41	1.087495
C19	H43	1.092646
C20	H45	1.094079
C20	H44	1.092993
C20	C21	1.457131
C21	C22	1.199852
C22	H46	1.063032

Total SCF energy

	Value	Units
Total Energy	-964.14684783	Eh
Nuclear Repulsion	1797.04067179	Eh
Electronic Energy	-2761.18751962	Eh
One Electron Energy	-4878.69493304	Eh
Two Electron Energy	2117.50741342	Eh
Potential Energy	-1923.96674090	Eh
Kinetic Energy	959.81989307	Eh
Virial Ratio	2.00450809
Dispersion correction	-0.022990166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.92495	20.63957	-1.28538
y	1.07275	-1.28916	-0.21641
z	-16.39008	15.38259	-1.00749
μ [Debye]			4.18747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14684783	Eh
Final Single Point Energy	-964.169838
Nuclear Repulsion	1797.04067179	Eh
Dispersion correction	-0.022990166	Eh

Report data

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