Prallethrin_RR_CONF19_gas

Title:	Prallethrin_RR_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462477
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_CONF19_gas
O	0.433147	-1.004306	-0.185046
O	-0.576042	-0.488342	1.750721
O	4.866614	-1.664801	-1.164280
C	-3.103231	-1.616790	0.264086
C	-3.114041	-0.119375	0.233656
C	-1.875233	-0.868871	-0.221893
C	-3.103800	-2.304181	1.607989
C	-3.859297	-2.392172	-0.789081
C	-3.888759	0.665009	-0.743946
C	-0.639941	-0.762049	0.580787
C	-4.573983	1.786878	-0.509656
C	1.732732	-0.933953	0.400790
C	-5.314237	2.476470	-1.617145
C	-4.688449	2.460305	0.824318
C	2.646427	-1.978754	-0.226957
C	2.384685	0.393704	0.093331
C	3.586259	0.232816	-0.474656
C	3.861812	-1.199039	-0.692082
C	1.707086	1.665957	0.448729
C	4.578354	1.283586	-0.878399
C	4.998223	2.134677	0.227340
C	5.333829	2.839359	1.138394
H	-2.998245	0.332321	1.212400
H	-1.706734	-0.915665	-1.292046
H	-2.609963	-3.276200	1.548599
H	-4.133036	-2.478638	1.926568
H	-2.608951	-1.724163	2.382564
H	-4.916701	-2.458840	-0.527792
H	-3.469787	-3.408670	-0.864254
H	-3.793684	-1.945677	-1.780196
H	-3.892128	0.286485	-1.761804
H	1.652541	-1.060011	1.483627
H	2.170953	-2.456323	-1.085760
H	2.937547	-2.771048	0.463053
H	-4.938894	3.491977	-1.767356
H	-5.228173	1.945018	-2.564124
H	-6.377222	2.570454	-1.381111
H	-5.726995	2.460695	1.164927
H	-4.088669	1.997810	1.604658
H	-4.385680	3.507768	0.753223
H	0.794713	1.790431	-0.138765
H	2.341342	2.532521	0.278637
H	1.404920	1.661186	1.497070
H	5.454542	0.788512	-1.304738
H	4.163594	1.907432	-1.675755
H	5.646855	3.453285	1.947388

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	1.340413
O1	C12	1.427261
O2	C10	1.203222
O3	C18	1.203965
C4	C5	1.497763
C4	C7	1.509497
C4	C6	1.517741
C4	C8	1.510634
C5	C6	1.517865
C5	H23	1.084148
C5	C9	1.473483
C6	H24	1.084347
C6	C10	1.477042
C7	H26	1.091446
C7	H27	1.086859
C7	H25	1.091890
C8	H30	1.089023
C8	H28	1.091247
C8	H29	1.091163
C9	H31	1.085968
C9	C11	1.335295
C11	C14	1.498697
C11	C13	1.500015
C12	C16	1.510711
C12	H32	1.093095
C12	C15	1.523323
C13	H36	1.089320
C13	H37	1.092924
C13	H35	1.093023
C14	H40	1.092658
C14	H38	1.092974
C14	H39	1.087460
C15	H33	1.091646
C15	C18	1.517056
C15	H34	1.090227
C16	C19	1.484613
C16	C17	1.338758
C17	C18	1.474250
C17	C20	1.500459
C19	H42	1.087265
C19	H43	1.091030
C19	H41	1.092276
C20	C21	1.457156
C20	H44	1.092963
C20	H45	1.094069
C21	C22	1.199678
C22	H46	1.062714

Total SCF energy

	Value	Units
Total Energy	-964.15068647	Eh
Nuclear Repulsion	1740.19994521	Eh
Electronic Energy	-2704.35063168	Eh
One Electron Energy	-4764.91256880	Eh
Two Electron Energy	2060.56193712	Eh
Potential Energy	-1923.97165997	Eh
Kinetic Energy	959.82097351	Eh
Virial Ratio	2.00451096
Dispersion correction	-0.020765883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.19034	30.60480	-1.58553
y	5.72600	-5.21404	0.51196
z	-0.07208	-0.02996	-0.10204
μ [Debye]			4.24292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15068647	Eh
Final Single Point Energy	-964.17145235
Nuclear Repulsion	1740.19994521	Eh
Dispersion correction	-0.020765883	Eh

Report data

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