Prallethrin_RS_CONF70_gas

Title:	Prallethrin_RS_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462604
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_RS_CONF70_gas
O	0.397091	-0.168499	0.065721
O	-1.455608	0.302965	1.215971
O	3.630890	-0.781286	3.316507
C	-2.857480	-1.730126	-0.672859
C	-2.915334	-0.450208	-1.446710
C	-1.587557	-0.923185	-0.848372
C	-3.541591	-1.853807	0.666763
C	-2.908393	-3.011789	-1.472191
C	-3.611896	0.756353	-0.966398
C	-0.930323	-0.200560	0.257841
C	-4.363049	1.578095	-1.705250
C	1.175658	0.500512	1.053953
C	-5.013551	2.776726	-1.079755
C	-4.641769	1.424638	-3.170132
C	1.470818	-0.349372	2.285229
C	2.521432	0.799696	0.447232
C	3.521879	0.357555	1.217883
C	2.983130	-0.327833	2.408573
C	2.609496	1.539625	-0.836849
C	4.998927	0.502922	1.001057
C	5.448756	-0.041068	-0.273637
C	5.809980	-0.479317	-1.330649
H	-2.934267	-0.582897	-2.522628
H	-0.884336	-1.319809	-1.571350
H	-3.069541	-2.636340	1.263543
H	-3.531333	-0.942777	1.255391
H	-4.583319	-2.140090	0.511937
H	-3.942891	-3.305025	-1.659865
H	-2.412617	-2.914502	-2.439130
H	-2.423855	-3.827393	-0.932289
H	-3.500493	0.997030	0.083223
H	0.679946	1.437055	1.329704
H	1.139798	-1.380910	2.145987
H	0.993926	0.020451	3.192356
H	-4.686801	3.699656	-1.566170
H	-6.100606	2.737419	-1.187063
H	-4.784441	2.859962	-0.018225
H	-5.716922	1.341276	-3.347217
H	-4.306013	2.306886	-3.720824
H	-4.170408	0.555431	-3.622910
H	2.267699	0.910451	-1.660571
H	3.623633	1.858900	-1.064216
H	1.960980	2.418015	-0.820938
H	5.285989	1.557271	1.063583
H	5.522817	-0.001010	1.817187
H	6.132808	-0.880783	-2.260509

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	1.341628
O1	C12	1.424902
O2	C10	1.203110
O3	C18	1.203975
C4	C5	1.496791
C4	C6	1.514815
C4	C7	1.509269
C4	C8	1.511352
C5	C9	1.473665
C5	C6	1.531244
C5	H23	1.084234
C6	C10	1.475754
C6	H24	1.083756
C7	H26	1.084695
C7	H27	1.091387
C7	H25	1.091483
C8	H29	1.090976
C8	H30	1.091550
C8	H28	1.091510
C9	H31	1.082608
C9	C11	1.336186
C11	C14	1.499037
C11	C13	1.500371
C12	H32	1.094935
C12	C16	1.506230
C12	C15	1.524947
C13	H35	1.093236
C13	H37	1.089158
C13	H36	1.093046
C14	H38	1.092823
C14	H39	1.092866
C14	H40	1.087525
C15	H34	1.089529
C15	C18	1.517486
C15	H33	1.092261
C16	C19	1.484626
C16	C17	1.338016
C17	C20	1.499939
C17	C18	1.475720
C19	H42	1.087247
C19	H43	1.091968
C19	H41	1.091422
C20	H44	1.094516
C20	H45	1.092921
C20	C21	1.457092
C21	C22	1.199925
C22	H46	1.063030

Total SCF energy

	Value	Units
Total Energy	-964.14836022	Eh
Nuclear Repulsion	1747.28347261	Eh
Electronic Energy	-2711.43183283	Eh
One Electron Energy	-4779.23277381	Eh
Two Electron Energy	2067.80094098	Eh
Potential Energy	-1923.96877717	Eh
Kinetic Energy	959.82041695	Eh
Virial Ratio	2.00450912
Dispersion correction	-0.020756750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.79271	26.02609	-0.76662
y	2.37143	-1.92399	0.44744
z	-14.99757	13.40253	-1.59503
μ [Debye]			4.63977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14836022	Eh
Final Single Point Energy	-964.16911697
Nuclear Repulsion	1747.28347261	Eh
Dispersion correction	-0.020756750	Eh

Report data

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