Prallethrin_RS_CONF47_gas

Title:	Prallethrin_RS_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405631
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_CONF47_gas
O	-0.454448	-0.354202	0.492651
O	-1.588322	-0.684771	2.394340
O	3.911760	-1.269391	-0.596812
C	-2.861928	1.219081	-0.481108
C	-3.000330	-0.173710	-0.995371
C	-2.773132	0.060056	0.496102
C	-1.656055	2.057702	-0.831479
C	-4.124845	2.043223	-0.367717
C	-2.002006	-0.804072	-1.896092
C	-1.564161	-0.360306	1.235882
C	-1.773874	-2.113946	-1.987975
C	0.780815	-0.774186	1.063727
C	-0.794390	-2.668090	-2.977585
C	-2.449497	-3.128673	-1.118214
C	1.584248	-1.570079	0.042218
C	1.638363	0.425193	1.386430
C	2.840028	0.345736	0.802439
C	2.935879	-0.882791	-0.006742
C	1.124434	1.503681	2.267794
C	3.979987	1.315642	0.894832
C	3.634004	2.637634	0.389237
C	3.334429	3.724734	-0.021472
H	-4.023821	-0.478383	-1.202426
H	-3.649987	-0.068228	1.120230
H	-1.448399	2.778758	-0.038246
H	-0.750569	1.484024	-1.002342
H	-1.861850	2.628204	-1.739171
H	-4.991640	1.430871	-0.116514
H	-4.026068	2.809148	0.403487
H	-4.339722	2.546681	-1.312067
H	-1.455014	-0.139107	-2.557450
H	0.587075	-1.348669	1.973323
H	1.116233	-1.519363	-0.943337
H	1.691272	-2.624875	0.296657
H	-0.010577	-3.243601	-2.477604
H	-1.283632	-3.354949	-3.672737
H	-0.314437	-1.885386	-3.564024
H	-1.711131	-3.696424	-0.546040
H	-3.146753	-2.686921	-0.409372
H	-2.998621	-3.856664	-1.720407
H	0.384294	2.105230	1.735171
H	1.911262	2.179379	2.595473
H	0.623370	1.087386	3.142369
H	4.320208	1.403014	1.931168
H	4.826043	0.918186	0.328798
H	3.077465	4.686716	-0.393753

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	1.424215
O1	C10	1.335624
O2	C10	1.203281
O3	C18	1.204154
C4	C5	1.491137
C4	C8	1.512292
C4	C7	1.510025
C4	C6	1.518606
C5	C6	1.526682
C5	H23	1.087764
C5	C9	1.485027
C6	H24	1.083913
C6	C10	1.478374
C7	H26	1.085452
C7	H27	1.091663
C7	H25	1.091907
C8	H29	1.091400
C8	H28	1.090601
C8	H30	1.091531
C9	C11	1.332763
C9	H31	1.085713
C11	C13	1.498597
C11	C14	1.497538
C12	C16	1.509316
C12	C15	1.523952
C12	H32	1.093129
C13	H36	1.092872
C13	H37	1.089445
C13	H35	1.093415
C14	H38	1.093119
C14	H39	1.088011
C14	H40	1.092769
C15	H34	1.090316
C15	H33	1.092213
C15	C18	1.517125
C16	C19	1.484608
C16	C17	1.338416
C17	C18	1.474191
C17	C20	1.499587
C19	H41	1.092408
C19	H42	1.087676
C19	H43	1.090527
C20	C21	1.457050
C20	H45	1.092784
C20	H44	1.094247
C21	C22	1.200089
C22	H46	1.063030

Total SCF energy

	Value	Units
Total Energy	-964.14233595	Eh
Nuclear Repulsion	1855.76829977	Eh
Electronic Energy	-2819.91063573	Eh
One Electron Energy	-4995.99443835	Eh
Two Electron Energy	2176.08380263	Eh
Potential Energy	-1923.97321034	Eh
Kinetic Energy	959.83087438	Eh
Virial Ratio	2.00449190
Dispersion correction	-0.025510977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.25420	15.19917	-1.05503
y	1.15867	-0.65795	0.50072
z	-7.86440	7.77144	-0.09296
μ [Debye]			2.97776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14233595	Eh
Final Single Point Energy	-964.16784693
Nuclear Repulsion	1855.76829977	Eh
Dispersion correction	-0.025510977	Eh

Report data

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