Prallethrin_RS_CONF51_gas

Title:	Prallethrin_RS_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405627
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_CONF51_gas
O	-0.632028	0.188879	0.925702
O	-1.539143	-1.204123	2.412741
O	3.077504	-1.755606	-0.598722
C	-3.399927	0.826752	-0.112213
C	-2.945806	-0.392579	-0.842127
C	-2.916022	-0.361609	0.691406
C	-2.631152	2.123538	-0.190749
C	-4.893769	1.055254	-0.039677
C	-1.714312	-0.427671	-1.668194
C	-1.652966	-0.500457	1.444232
C	-1.129126	-1.536579	-2.123828
C	0.667350	-0.074129	1.451282
C	0.078041	-1.472354	-3.009058
C	-1.602247	-2.918913	-1.791311
C	1.241647	-1.399582	0.957660
C	1.575900	0.985863	0.879976
C	2.535781	0.457875	0.112755
C	2.392405	-1.008480	0.052669
C	1.359619	2.416737	1.212625
C	3.630833	1.163752	-0.630019
C	4.480113	1.972005	0.234443
C	5.172454	2.641815	0.949971
H	-3.747507	-1.020387	-1.221062
H	-3.700187	-0.932468	1.175073
H	-3.008945	2.717588	-1.025122
H	-2.779098	2.708318	0.718855
H	-1.562868	1.998221	-0.333775
H	-5.242187	1.594718	-0.922250
H	-5.448864	0.117920	0.012766
H	-5.158000	1.645744	0.839293
H	-1.283299	0.526600	-1.951565
H	0.639704	-0.018194	2.543486
H	0.512483	-2.001155	0.414072
H	1.612822	-2.016497	1.777486
H	-0.113567	-1.962280	-3.967185
H	0.380272	-0.445953	-3.214372
H	0.929302	-1.989898	-2.560345
H	-2.425531	-2.931361	-1.079876
H	-1.923868	-3.448732	-2.691390
H	-0.788564	-3.510819	-1.364090
H	0.306252	2.685860	1.126254
H	1.944520	3.083057	0.582243
H	1.653599	2.606268	2.248301
H	4.240983	0.416479	-1.143937
H	3.205917	1.798526	-1.413830
H	5.793103	3.226769	1.584871

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	1.336552
O1	C12	1.426110
O2	C10	1.202544
O3	C18	1.204935
C4	C6	1.513991
C4	C8	1.512957
C4	C7	1.509582
C4	C5	1.491901
C5	C6	1.534135
C5	H23	1.086489
C5	C9	1.483306
C6	H24	1.083849
C6	C10	1.476935
C7	H27	1.085077
C7	H25	1.091697
C7	H26	1.091437
C8	H30	1.091368
C8	H29	1.090631
C8	H28	1.091491
C9	C11	1.334062
C9	H31	1.084760
C11	C14	1.498419
C11	C13	1.498335
C12	C15	1.526534
C12	H32	1.093985
C12	C16	1.508455
C13	H35	1.093045
C13	H37	1.092630
C13	H36	1.089494
C14	H40	1.093138
C14	H39	1.092836
C14	H38	1.088160
C15	C18	1.515326
C15	H34	1.091086
C15	H33	1.090439
C16	C17	1.337449
C16	C19	1.484868
C17	C20	1.499705
C17	C18	1.474572
C19	H43	1.093147
C19	H41	1.090628
C19	H42	1.087875
C20	H45	1.094464
C20	C21	1.456655
C20	H44	1.093074
C21	C22	1.199984
C22	H46	1.063238

Total SCF energy

	Value	Units
Total Energy	-964.14298924	Eh
Nuclear Repulsion	1866.82626495	Eh
Electronic Energy	-2830.96925419	Eh
One Electron Energy	-5018.14826547	Eh
Two Electron Energy	2187.17901128	Eh
Potential Energy	-1923.97425511	Eh
Kinetic Energy	959.83126587	Eh
Virial Ratio	2.00449217
Dispersion correction	-0.026025576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.06817	14.21730	-0.85087
y	4.26651	-3.04017	1.22634
z	-9.57756	9.32741	-0.25015
μ [Debye]			3.84682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14298924	Eh
Final Single Point Energy	-964.16901482
Nuclear Repulsion	1866.82626495	Eh
Dispersion correction	-0.026025576	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License