Prallethrin_RS_CONF50_gas

Title:	Prallethrin_RS_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405628
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_CONF50_gas
O	-0.168933	-0.739843	1.134581
O	-1.389013	1.138377	1.103508
O	4.071933	-1.403753	2.822213
C	-3.726688	-0.611639	0.086412
C	-2.914990	-0.349350	-1.140345
C	-2.240757	-0.884317	0.132906
C	-4.356388	0.510457	0.875477
C	-4.591200	-1.852365	0.060199
C	-2.630602	1.002516	-1.657846
C	-1.268250	-0.029139	0.839647
C	-2.097852	1.285843	-2.849823
C	0.924592	-0.077565	1.765906
C	-1.879470	2.709310	-3.267968
C	-1.664388	0.269641	-3.863130
C	1.671850	-1.049214	2.669858
C	1.946530	0.373361	0.747664
C	3.172566	-0.068311	1.054800
C	3.126514	-0.912223	2.261791
C	1.556149	1.231852	-0.399186
C	4.463089	0.208067	0.342237
C	4.486296	-0.312205	-1.018463
C	4.498723	-0.733804	-2.141759
H	-2.998811	-1.115252	-1.903488
H	-1.949710	-1.927466	0.091528
H	-4.535709	0.189636	1.902959
H	-3.757300	1.413463	0.920461
H	-5.323181	0.763331	0.437016
H	-4.135100	-2.659764	-0.514442
H	-4.770183	-2.225281	1.070189
H	-5.560197	-1.632964	-0.391342
H	-2.881993	1.836646	-1.015006
H	0.555680	0.789451	2.320552
H	1.347396	-2.076548	2.492384
H	1.542199	-0.846868	3.733054
H	-2.208432	3.415339	-2.506881
H	-0.822246	2.900865	-3.468826
H	-2.417336	2.936125	-4.192097
H	-1.786892	-0.759955	-3.535052
H	-2.220378	0.391183	-4.795966
H	-0.609628	0.407246	-4.113421
H	2.418300	1.567213	-0.971426
H	0.991926	2.100910	-0.058901
H	0.901794	0.686710	-1.083520
H	4.657361	1.284556	0.318540
H	5.280959	-0.237059	0.914336
H	4.514277	-1.118047	-3.132685

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	1.341858
O1	C12	1.425826
O2	C10	1.203038
O3	C18	1.203948
C4	C8	1.512438
C4	C6	1.511458
C4	C5	1.494183
C4	C7	1.509386
C5	H23	1.084444
C5	C6	1.536863
C5	C9	1.475204
C6	C10	1.475324
C6	H24	1.083781
C7	H26	1.084597
C7	H27	1.091275
C7	H25	1.091238
C8	H29	1.091412
C8	H30	1.091321
C8	H28	1.090932
C9	H31	1.082688
C9	C11	1.336004
C11	C14	1.499116
C11	C13	1.499598
C12	C15	1.523032
C12	H32	1.093364
C12	C16	1.511459
C13	H35	1.089012
C13	H37	1.093050
C13	H36	1.093051
C14	H39	1.092740
C14	H38	1.087525
C14	H40	1.092749
C15	C18	1.517014
C15	H34	1.090018
C15	H33	1.091871
C16	C17	1.338869
C16	C19	1.484813
C17	C20	1.499860
C17	C18	1.473477
C19	H42	1.090598
C19	H43	1.092554
C19	H41	1.087764
C20	H44	1.094135
C20	C21	1.456958
C20	H45	1.092861
C21	C22	1.199873
C22	H46	1.062929

Total SCF energy

	Value	Units
Total Energy	-964.14741045	Eh
Nuclear Repulsion	1792.68491661	Eh
Electronic Energy	-2756.83232706	Eh
One Electron Energy	-4869.99863514	Eh
Two Electron Energy	2113.16630808	Eh
Potential Energy	-1923.96994845	Eh
Kinetic Energy	959.82253800	Eh
Virial Ratio	2.00450591
Dispersion correction	-0.022384353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.10713	20.90273	-1.20441
y	5.79851	-5.57009	0.22842
z	-16.12046	15.17214	-0.94832
μ [Debye]			3.93944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14741045	Eh
Final Single Point Energy	-964.1697948
Nuclear Repulsion	1792.68491661	Eh
Dispersion correction	-0.022384353	Eh

Report data

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