Prallethrin_RS_CONF31_gas

Title:	Prallethrin_RS_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409783
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_CONF31_gas
O	-0.505316	-0.216102	0.438422
O	-1.391247	-0.375698	2.488229
O	3.640630	-0.941259	-1.254594
C	-3.151617	1.048364	-0.387052
C	-3.172999	-0.392054	-0.775940
C	-2.837636	-0.001513	0.662575
C	-2.087651	1.979564	-0.917046
C	-4.483694	1.741201	-0.209620
C	-2.197321	-0.984293	-1.725376
C	-1.522622	-0.211834	1.303890
C	-1.937625	-2.286291	-1.848077
C	0.814756	-0.491595	0.900887
C	-0.986273	-2.795999	-2.888462
C	-2.545356	-3.335409	-0.968753
C	1.540594	-1.372004	-0.109701
C	1.618320	0.784949	0.961536
C	2.722045	0.712191	0.207737
C	2.774994	-0.581303	-0.499101
C	1.158245	1.922316	1.797434
C	3.795979	1.744569	0.025962
C	4.478444	2.088286	1.266526
C	5.031105	2.375341	2.292212
H	-4.168163	-0.823122	-0.851302
H	-3.630665	-0.167000	1.382732
H	-1.130252	1.501303	-1.099061
H	-2.423255	2.418246	-1.858695
H	-1.921983	2.802184	-0.218465
H	-5.252700	1.061809	0.159712
H	-4.403373	2.566861	0.499504
H	-4.833311	2.150147	-1.159284
H	-1.693353	-0.298341	-2.398761
H	0.767110	-0.948738	1.892371
H	0.922447	-1.557633	-0.989844
H	1.825272	-2.343626	0.295809
H	-0.576263	-1.992780	-3.499576
H	-0.149819	-3.331910	-2.431455
H	-1.477357	-3.507273	-3.557169
H	-3.171886	-2.921444	-0.180862
H	-3.153091	-4.032416	-1.552171
H	-1.765640	-3.933623	-0.489718
H	0.262929	2.375055	1.364283
H	1.916114	2.696262	1.895375
H	0.881496	1.581195	2.796043
H	4.525805	1.364704	-0.693384
H	3.375643	2.652666	-0.416235
H	5.526933	2.619234	3.200420

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	1.425609
O1	C10	1.335651
O2	C10	1.202817
O3	C18	1.204020
C4	C7	1.509984
C4	C6	1.517413
C4	C8	1.511931
C4	C5	1.492144
C5	H23	1.087129
C5	C9	1.484629
C5	C6	1.527847
C6	C10	1.478101
C6	H24	1.083931
C7	H27	1.091863
C7	H26	1.091684
C7	H25	1.085576
C8	H29	1.091340
C8	H28	1.090573
C8	H30	1.091481
C9	C11	1.333303
C9	H31	1.085339
C11	C13	1.499091
C11	C14	1.497730
C12	C16	1.509622
C12	C15	1.524221
C12	H32	1.092836
C13	H35	1.089371
C13	H36	1.093486
C13	H37	1.092814
C14	H38	1.088430
C14	H40	1.093294
C14	H39	1.093406
C15	H34	1.090655
C15	H33	1.091428
C15	C18	1.516768
C16	C19	1.484587
C16	C17	1.338550
C17	C18	1.474975
C17	C20	1.500727
C19	H42	1.087635
C19	H43	1.090951
C19	H41	1.092787
C20	C21	1.457017
C20	H44	1.092887
C20	H45	1.094011
C21	C22	1.199944
C22	H46	1.063095

Total SCF energy

	Value	Units
Total Energy	-964.14257522	Eh
Nuclear Repulsion	1840.18114601	Eh
Electronic Energy	-2804.32372123	Eh
One Electron Energy	-4964.77689309	Eh
Two Electron Energy	2160.45317186	Eh
Potential Energy	-1923.96997972	Eh
Kinetic Energy	959.82740451	Eh
Virial Ratio	2.00449578
Dispersion correction	-0.024908266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.20987	16.99738	-1.21249
y	0.00651	0.48148	0.48798
z	-7.98508	7.78807	-0.19701
μ [Debye]			3.35967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14257522	Eh
Final Single Point Energy	-964.16748348
Nuclear Repulsion	1840.18114601	Eh
Dispersion correction	-0.024908266	Eh

Report data

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