Prallethrin_RR_CONF24_gas

Title:	Prallethrin_RR_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409883
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_RR_CONF24_gas
O	0.265524	-1.033479	-0.172470
O	-0.666657	-0.720962	1.843986
O	4.758783	-1.456762	-1.194079
C	-3.231274	-1.785574	0.357978
C	-3.284979	-0.306133	0.515935
C	-2.048410	-0.942585	-0.093279
C	-3.130094	-2.650017	1.590879
C	-4.019132	-2.430969	-0.757480
C	-4.165391	0.557938	-0.310530
C	-0.778925	-0.890479	0.657615
C	-3.896927	1.820950	-0.644358
C	1.584444	-0.934475	0.361234
C	-4.851475	2.635934	-1.461939
C	-2.639666	2.527688	-0.239040
C	2.523763	-1.902869	-0.345389
C	2.165655	0.434404	0.097312
C	3.375074	0.353408	-0.470722
C	3.719774	-1.055018	-0.737531
C	1.426685	1.657702	0.498083
C	4.319276	1.466208	-0.819296
C	4.687847	2.283908	0.329136
C	4.980578	2.957052	1.278129
H	-3.125952	0.036768	1.535437
H	-1.938478	-0.847544	-1.167372
H	-2.598760	-2.165177	2.405819
H	-2.621127	-3.589660	1.368095
H	-4.131979	-2.896530	1.947074
H	-3.581530	-3.393323	-1.026972
H	-4.050092	-1.818563	-1.658489
H	-5.049166	-2.614060	-0.444549
H	-5.107338	0.128073	-0.638500
H	1.556690	-1.114200	1.439091
H	2.060956	-2.307239	-1.248198
H	2.827638	-2.748899	0.270939
H	-5.740399	2.070971	-1.739454
H	-5.175416	3.525678	-0.916471
H	-4.377256	2.990246	-2.380604
H	-2.067500	2.835660	-1.118379
H	-2.872003	3.441860	0.312606
H	-1.991806	1.919574	0.389133
H	0.495960	1.744183	-0.067470
H	2.007029	2.562752	0.336583
H	1.150465	1.611797	1.552931
H	5.221409	1.032430	-1.257768
H	3.881340	2.104956	-1.592100
H	5.249023	3.546071	2.121412

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	1.341776
O1	C12	1.426251
O2	C10	1.203668
O3	C18	1.203900
C4	C7	1.509153
C4	C5	1.488818
C4	C8	1.510464
C4	C6	1.520997
C5	H23	1.087316
C5	C6	1.518327
C5	C9	1.484853
C6	H24	1.083879
C6	C10	1.475855
C7	H25	1.086974
C7	H26	1.091608
C7	H27	1.091521
C8	H28	1.090984
C8	H29	1.089870
C8	H30	1.091979
C9	C11	1.333684
C9	H31	1.086100
C11	C14	1.498154
C11	C13	1.497932
C12	C16	1.510394
C12	H32	1.093091
C12	C15	1.522965
C13	H37	1.092871
C13	H36	1.092757
C13	H35	1.089212
C14	H39	1.092705
C14	H40	1.088176
C14	H38	1.093370
C15	H33	1.092140
C15	C18	1.517587
C15	H34	1.089939
C16	C19	1.484302
C16	C17	1.338625
C17	C18	1.474337
C17	C20	1.500448
C19	H42	1.087197
C19	H43	1.091379
C19	H41	1.092510
C20	C21	1.457180
C20	H44	1.092824
C20	H45	1.094081
C21	C22	1.199751
C22	H46	1.063077

Total SCF energy

	Value	Units
Total Energy	-964.14940565	Eh
Nuclear Repulsion	1769.94381883	Eh
Electronic Energy	-2734.09322447	Eh
One Electron Energy	-4824.34450329	Eh
Two Electron Energy	2090.25127882	Eh
Potential Energy	-1923.97164605	Eh
Kinetic Energy	959.82224041	Eh
Virial Ratio	2.00450830
Dispersion correction	-0.022352210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.08346	26.54594	-1.53751
y	5.60879	-5.05173	0.55705
z	-1.75257	1.52835	-0.22422
μ [Debye]			4.19553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14940565	Eh
Final Single Point Energy	-964.17175786
Nuclear Repulsion	1769.94381883	Eh
Dispersion correction	-0.022352210	Eh

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