Prallethrin_RR_CONF54_gas

Title:	Prallethrin_RR_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462490
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_RR_CONF54_gas
O	0.483717	-1.084794	-0.139044
O	-0.695538	-1.032004	1.768260
O	5.037170	-1.563323	-0.724693
C	-3.109584	-1.641227	-0.136001
C	-3.059425	-0.179615	0.177458
C	-1.812406	-0.881330	-0.341062
C	-3.260833	-2.613404	1.009195
C	-3.793697	-2.117537	-1.396701
C	-3.713069	0.854665	-0.642856
C	-0.654191	-1.010400	0.565426
C	-4.129839	2.055104	-0.231837
C	1.724987	-1.167737	0.560153
C	-4.790867	3.003523	-1.187700
C	-3.995981	2.580247	1.165920
C	2.707516	-2.038548	-0.211897
C	2.383147	0.189765	0.634534
C	3.635820	0.156542	0.164653
C	3.964761	-1.195433	-0.320023
C	1.660136	1.355870	1.200762
C	4.631124	1.276611	0.101641
C	4.197014	2.361613	-0.768631
C	3.824324	3.251644	-1.481703
H	-3.009066	0.029095	1.240077
H	-1.549362	-0.693869	-1.375932
H	-2.795774	-3.571708	0.769618
H	-4.320958	-2.799300	1.190352
H	-2.822709	-2.251245	1.935320
H	-3.450376	-3.119937	-1.656999
H	-3.601901	-1.478277	-2.257459
H	-4.874465	-2.163266	-1.252300
H	-3.863903	0.610687	-1.689935
H	1.550874	-1.549235	1.569638
H	2.335029	-2.251071	-1.216228
H	2.915827	-2.995353	0.266858
H	-4.228857	3.937531	-1.266308
H	-4.882711	2.583021	-2.188341
H	-5.793118	3.272479	-0.844619
H	-4.979267	2.772656	1.601909
H	-3.460867	1.914238	1.838326
H	-3.467492	3.536423	1.164385
H	0.854018	1.665814	0.531886
H	2.312164	2.215661	1.338560
H	1.198821	1.101593	2.155819
H	4.822621	1.671381	1.103916
H	5.583749	0.880037	-0.258221
H	3.499818	4.036632	-2.120839

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	1.340391
O1	C12	1.427062
O2	C10	1.203738
O3	C18	1.203811
C4	C5	1.495688
C4	C7	1.509794
C4	C6	1.517288
C4	C8	1.511372
C5	H23	1.084092
C5	C6	1.521947
C5	C9	1.473058
C6	H24	1.084108
C6	C10	1.476429
C7	H26	1.091440
C7	H27	1.086655
C7	H25	1.091798
C8	H29	1.089194
C8	H30	1.091330
C8	H28	1.091068
C9	C11	1.335548
C9	H31	1.085657
C11	C14	1.499139
C11	C13	1.500044
C12	C16	1.510470
C12	H32	1.093122
C12	C15	1.523068
C13	H35	1.092889
C13	H37	1.092954
C13	H36	1.089284
C14	H40	1.092509
C14	H39	1.087219
C14	H38	1.092684
C15	C18	1.517629
C15	H33	1.092059
C15	H34	1.089989
C16	C19	1.484305
C16	C17	1.338313
C17	C18	1.473414
C17	C20	1.499718
C19	H41	1.092377
C19	H42	1.087828
C19	H43	1.090689
C20	C21	1.457070
C20	H45	1.092825
C20	H44	1.094107
C21	C22	1.199802
C22	H46	1.063017

Total SCF energy

	Value	Units
Total Energy	-964.15036295	Eh
Nuclear Repulsion	1752.98204293	Eh
Electronic Energy	-2717.13240588	Eh
One Electron Energy	-4790.48586388	Eh
Two Electron Energy	2073.35345800	Eh
Potential Energy	-1923.97163814	Eh
Kinetic Energy	959.82127519	Eh
Virial Ratio	2.00451031
Dispersion correction	-0.020932104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.11047	28.65139	-1.45908
y	6.88506	-6.35506	0.53000
z	0.45347	-0.33882	0.11464
μ [Debye]			3.95654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15036295	Eh
Final Single Point Energy	-964.17129506
Nuclear Repulsion	1752.98204293	Eh
Dispersion correction	-0.020932104	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License