Bioallethrin_CONF137_water

Title:	Bioallethrin_CONF137_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454021
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_CONF137_water
O	-0.468520	0.083366	1.001074
O	0.542485	-1.915701	1.079621
O	-4.889040	1.254553	0.798102
C	3.029891	-0.244034	1.977292
C	3.115550	-0.479160	0.504047
C	1.836794	0.099756	1.103812
C	3.728647	0.943005	2.597294
C	3.003311	-1.442811	2.894060
C	3.939767	0.341758	-0.401359
C	0.607500	-0.706981	1.067546
C	4.388814	-0.019040	-1.608693
C	-1.775261	-0.497475	0.926399
C	4.096136	-1.325049	-2.281861
C	5.254539	0.906824	-2.409233
C	-2.776723	0.402535	1.634517
C	-2.247462	-0.560596	-0.506240
C	-3.435275	0.045931	-0.663045
C	-3.852085	0.650021	0.606059
C	-1.444113	-1.255259	-1.539993
C	-4.257848	0.191161	-1.902334
C	-3.978428	1.505306	-2.570891
C	-4.860424	2.487704	-2.704321
H	3.017520	-1.523032	0.226349
H	1.678992	1.161089	0.950769
H	4.787585	0.728882	2.752568
H	3.653879	1.847462	1.995101
H	3.290567	1.166436	3.571628
H	2.638307	-2.346203	2.411932
H	4.016751	-1.648684	3.243416
H	2.387078	-1.252860	3.774760
H	4.207932	1.331099	-0.043471
H	-1.762538	-1.500010	1.358891
H	3.661048	-1.149401	-3.268862
H	3.409596	-1.965059	-1.731396
H	5.017174	-1.888853	-2.450567
H	4.786240	1.152866	-3.365755
H	6.212056	0.436507	-2.647767
H	5.459646	1.838908	-1.883029
H	-2.327413	1.355086	1.923578
H	-3.194829	-0.047235	2.535309
H	-1.218477	-2.278084	-1.233291
H	-1.951752	-1.288057	-2.501727
H	-0.486063	-0.751576	-1.689424
H	-5.318222	0.117916	-1.650816
H	-4.035745	-0.625657	-2.592627
H	-2.967931	1.634441	-2.947864
H	-4.598855	3.418147	-3.191892
H	-5.875475	2.398971	-2.334859

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	1.336745
O1	C12	1.431965
O2	C10	1.210527
O3	C18	1.215572
C4	C5	1.494347
C4	C8	1.509383
C4	C6	1.518104
C4	C7	1.510538
C5	H23	1.084617
C5	C6	1.526460
C5	C9	1.474110
C6	H24	1.083859
C6	C10	1.470817
C7	H26	1.089160
C7	H25	1.091471
C7	H27	1.091404
C8	H29	1.091556
C8	H30	1.091539
C8	H28	1.087103
C9	C11	1.337712
C9	H31	1.085722
C11	C14	1.499189
C11	C13	1.498157
C12	C16	1.509772
C12	H32	1.091919
C12	C15	1.521307
C13	H33	1.092852
C13	H35	1.092999
C13	H34	1.088100
C14	H38	1.089835
C14	H37	1.093131
C14	H36	1.093058
C15	C18	1.508436
C15	H39	1.092149
C15	H40	1.090198
C16	C19	1.482084
C16	C17	1.342893
C17	C20	1.494508
C17	C18	1.466042
C19	H43	1.092651
C19	H41	1.091398
C19	H42	1.087982
C20	H44	1.092254
C20	C21	1.500674
C20	H45	1.092257
C21	H46	1.086227
C21	C22	1.326961
C22	H47	1.082529
C22	H48	1.083838

Solvation input


CPCM Dielectric	-0.03636545Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41845800	Eh
Nuclear Repulsion	1785.08397061	Eh
Electronic Energy	-2750.50242861	Eh
One Electron Energy	-4856.37972870	Eh
Two Electron Energy	2105.87730008	Eh
Potential Energy	-1926.41965221	Eh
Kinetic Energy	961.00119421	Eh
Virial Ratio	2.00459652
Dispersion correction	-0.021920106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.88787	-20.76090	2.12696
y	0.00235	-0.36757	-0.36522
z	-8.02849	7.32174	-0.70674
μ [Debye]			5.77209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.418458	Eh
Final Single Point Energy	-965.44037811
CPCM Dielectric	-0.03636545	Eh
Nuclear Repulsion	1785.08397061	Eh
Dispersion correction	-0.021920106	Eh

Report data

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