Prallethrin_RR_CONF49_gas

Title:	Prallethrin_RR_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445841
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_CONF49_gas
O	0.374110	-1.107039	-0.200611
O	-0.623021	-0.702943	1.767887
O	4.889799	-1.528259	-1.094336
C	-3.181756	-1.747339	0.289196
C	-3.159312	-0.253696	0.286194
C	-1.939757	-1.027225	-0.201400
C	-3.186720	-2.460120	1.620076
C	-3.958650	-2.491330	-0.772136
C	-3.934845	0.580499	-0.649695
C	-0.696361	-0.931017	0.588321
C	-4.176841	1.888207	-0.525991
C	1.675916	-0.969265	0.365884
C	-5.008647	2.614194	-1.540980
C	-3.668638	2.748622	0.591935
C	2.643354	-1.960037	-0.268552
C	2.250814	0.392137	0.053833
C	3.473025	0.297610	-0.483924
C	3.837654	-1.117643	-0.677411
C	1.492733	1.625121	0.383277
C	4.414373	1.403028	-0.862278
C	4.772118	2.256635	0.263199
C	5.055643	2.959076	1.193489
H	-3.011166	0.171843	1.272426
H	-1.786918	-1.056587	-1.274111
H	-2.713793	-3.440740	1.538645
H	-4.217245	-2.618358	1.943136
H	-2.673950	-1.904828	2.400907
H	-5.017442	-2.538174	-0.511417
H	-3.592641	-3.515507	-0.858719
H	-3.879656	-2.037693	-1.759403
H	-4.347526	0.078446	-1.519019
H	1.618441	-1.099207	1.449700
H	2.206890	-2.418418	-1.158539
H	2.943702	-2.767826	0.398696
H	-4.442099	3.423789	-2.008068
H	-5.363798	1.954015	-2.331435
H	-5.882458	3.076115	-1.074214
H	-4.497712	3.155638	1.176482
H	-3.000577	2.230714	1.276324
H	-3.123664	3.607108	0.192020
H	2.071073	2.526863	0.196997
H	1.191655	1.621974	1.432201
H	0.574983	1.679802	-0.206684
H	5.321152	0.959788	-1.281299
H	3.978385	2.015812	-1.656786
H	5.316594	3.573992	2.020359

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	1.341382
O1	C12	1.426393
O2	C10	1.203650
O3	C18	1.203927
C4	C5	1.493815
C4	C7	1.509743
C4	C6	1.517172
C4	C8	1.511130
C5	C6	1.524273
C5	H23	1.084290
C5	C9	1.474185
C6	H24	1.083942
C6	C10	1.476126
C7	H26	1.091508
C7	H27	1.086729
C7	H25	1.091745
C8	H30	1.089368
C8	H28	1.091425
C8	H29	1.091053
C9	H31	1.085397
C9	C11	1.335652
C11	C14	1.499447
C11	C13	1.499720
C12	C16	1.510397
C12	H32	1.093090
C12	C15	1.523179
C13	H35	1.092974
C13	H37	1.093063
C13	H36	1.089398
C14	H40	1.092670
C14	H38	1.093033
C14	H39	1.087622
C15	H33	1.092104
C15	C18	1.517612
C15	H34	1.089932
C16	C19	1.484409
C16	C17	1.338625
C17	C18	1.474223
C17	C20	1.500412
C19	H42	1.091283
C19	H41	1.087344
C19	H43	1.092387
C20	C21	1.457163
C20	H45	1.093999
C20	H44	1.092835
C21	C22	1.199687
C22	H46	1.062982

Total SCF energy

	Value	Units
Total Energy	-964.15019194	Eh
Nuclear Repulsion	1751.07358652	Eh
Electronic Energy	-2715.22377846	Eh
One Electron Energy	-4786.63152137	Eh
Two Electron Energy	2071.40774291	Eh
Potential Energy	-1923.96675805	Eh
Kinetic Energy	959.81656611	Eh
Virial Ratio	2.00451506
Dispersion correction	-0.021071156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.41644	28.82625	-1.59018
y	6.28728	-5.75683	0.53045
z	-0.54309	0.35258	-0.19050
μ [Debye]			4.28830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15019194	Eh
Final Single Point Energy	-964.1712631
Nuclear Repulsion	1751.07358652	Eh
Dispersion correction	-0.021071156	Eh

Report data

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