Prallethrin_RS_CONF96_gas

Title:	Prallethrin_RS_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462608
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_CONF96_gas
O	-0.514477	-0.123447	0.848396
O	-1.467163	-0.763166	2.759623
O	3.696490	-1.939840	1.327350
C	-3.408097	0.296353	-0.123055
C	-2.907372	-1.002739	-0.674764
C	-2.804793	-0.734048	0.815373
C	-2.688875	1.587653	-0.424176
C	-4.903435	0.473142	0.002270
C	-1.721146	-1.136380	-1.561060
C	-1.552040	-0.544820	1.580385
C	-1.650069	-0.694142	-2.816906
C	0.727064	0.049662	1.526707
C	-0.423596	-0.923509	-3.648044
C	-2.757349	0.041329	-3.507687
C	1.429543	-1.257105	1.883331
C	1.660619	0.753285	0.576115
C	2.822738	0.102770	0.449765
C	2.795165	-1.147344	1.232662
C	1.255762	2.024610	-0.076940
C	4.029391	0.493643	-0.350968
C	4.598869	1.772932	0.052582
C	5.062000	2.829157	0.383881
H	-3.689838	-1.726104	-0.897234
H	-3.528202	-1.256696	1.430210
H	-1.646972	1.444293	-0.690972
H	-3.174321	2.089300	-1.263144
H	-2.736034	2.265758	0.430140
H	-5.325743	0.855254	-0.929737
H	-5.409170	-0.464965	0.233479
H	-5.148257	1.184771	0.792539
H	-0.873464	-1.687008	-1.169745
H	0.567472	0.669528	2.415414
H	0.905919	-2.124634	1.476394
H	1.518048	-1.418237	2.957090
H	0.356236	-1.442113	-3.091880
H	-0.653767	-1.515879	-4.537057
H	-0.009040	0.022716	-4.005092
H	-2.432937	1.038472	-3.815712
H	-3.051128	-0.482816	-4.420663
H	-3.645658	0.152461	-2.889367
H	0.698629	2.661814	0.611389
H	0.593825	1.818720	-0.921153
H	2.111611	2.585865	-0.445924
H	4.786406	-0.287204	-0.242552
H	3.778961	0.531107	-1.415293
H	5.480643	3.758735	0.684998

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	1.425306
O1	C10	1.337871
O2	C10	1.202282
O3	C18	1.203911
C4	C7	1.508446
C4	C8	1.510959
C4	C6	1.518667
C4	C5	1.497581
C5	H23	1.088578
C5	C6	1.517638
C5	C9	1.486779
C6	C10	1.480014
C6	H24	1.083746
C7	H25	1.085032
C7	H27	1.091745
C7	H26	1.091410
C8	H29	1.090537
C8	H30	1.091274
C8	H28	1.092241
C9	C11	1.333333
C9	H31	1.083920
C11	C14	1.498054
C11	C13	1.499212
C12	C15	1.525876
C12	C16	1.506730
C12	H32	1.095219
C13	H35	1.089223
C13	H37	1.093015
C13	H36	1.092806
C14	H38	1.092894
C14	H40	1.088009
C14	H39	1.092959
C15	C18	1.516688
C15	H34	1.089383
C15	H33	1.091964
C16	C19	1.485482
C16	C17	1.337780
C17	C20	1.499989
C17	C18	1.475287
C19	H43	1.087949
C19	H42	1.092358
C19	H41	1.090973
C20	C21	1.457305
C20	H45	1.094032
C20	H44	1.092954
C21	C22	1.199942
C22	H46	1.063037

Total SCF energy

	Value	Units
Total Energy	-964.14226344	Eh
Nuclear Repulsion	1832.53320692	Eh
Electronic Energy	-2796.67547036	Eh
One Electron Energy	-4949.35838015	Eh
Two Electron Energy	2152.68290978	Eh
Potential Energy	-1923.97339864	Eh
Kinetic Energy	959.83113519	Eh
Virial Ratio	2.00449155
Dispersion correction	-0.024949457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.34598	18.12922	-1.21676
y	8.14257	-6.98125	1.16132
z	-18.62914	17.30198	-1.32716
μ [Debye]			5.44594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14226344	Eh
Final Single Point Energy	-964.1672129
Nuclear Repulsion	1832.53320692	Eh
Dispersion correction	-0.024949457	Eh

Report data

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