Bioallethrin_CONF123_water

Title:	Bioallethrin_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454015
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_CONF123_water
O	-0.567136	0.092046	0.934871
O	0.470236	-1.894385	0.901627
O	-5.024686	1.170819	1.038315
C	2.933074	-0.169262	1.802123
C	3.025464	-0.454870	0.335863
C	1.743241	0.133258	0.906004
C	3.635678	1.037874	2.377122
C	2.902723	-1.333657	2.761275
C	3.845173	0.353776	-0.584832
C	0.519582	-0.684894	0.914515
C	4.563013	-0.099234	-1.618714
C	-1.868805	-0.506429	0.930494
C	4.656247	-1.534810	-2.038795
C	5.376789	0.843646	-2.453109
C	-2.838957	0.363678	1.715858
C	-2.428627	-0.548378	-0.470375
C	-3.635913	0.035010	-0.540794
C	-3.985902	0.600819	0.764618
C	-1.683492	-1.197959	-1.573990
C	-4.521047	0.175982	-1.730036
C	-4.269288	1.414376	-2.540803
C	-3.301285	2.301773	-2.346187
H	2.947387	-1.508728	0.091770
H	1.575820	1.187857	0.718434
H	3.201511	1.301679	3.343001
H	4.693657	0.822601	2.538680
H	3.567727	1.917322	1.738549
H	2.294794	-1.104125	3.638532
H	2.524105	-2.250427	2.315940
H	3.916215	-1.538037	3.111414
H	3.866537	1.422177	-0.391461
H	-1.815333	-1.516164	1.342586
H	3.943146	-2.188217	-1.542773
H	5.655903	-1.927588	-1.840741
H	4.498337	-1.629649	-3.114506
H	6.429834	0.550311	-2.458273
H	5.315514	1.870888	-2.094451
H	5.048480	0.828261	-3.495567
H	-2.391057	1.322784	1.985382
H	-3.185025	-0.104478	2.637548
H	-2.250490	-1.202501	-2.502597
H	-0.740830	-0.679609	-1.764317
H	-1.431107	-2.228476	-1.317568
H	-5.567479	0.177497	-1.410843
H	-4.424129	-0.694980	-2.384435
H	-4.961249	1.563938	-3.363706
H	-3.198138	3.159587	-2.997880
H	-2.573374	2.209808	-1.548849

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	1.336041
O1	C12	1.432667
O2	C10	1.210566
O3	C18	1.216093
C4	C5	1.496672
C4	C8	1.508877
C4	C6	1.519951
C4	C7	1.510448
C5	H23	1.084571
C5	C6	1.521529
C5	C9	1.474283
C6	H24	1.084155
C6	C10	1.472001
C7	H27	1.088954
C7	H26	1.091679
C7	H25	1.091337
C8	H30	1.091574
C8	H28	1.091715
C8	H29	1.087264
C9	C11	1.337694
C9	H31	1.085969
C11	C14	1.499156
C11	C13	1.498679
C12	C16	1.509170
C12	H32	1.091899
C12	C15	1.521538
C13	H35	1.091368
C13	H34	1.092159
C13	H33	1.086964
C14	H37	1.089778
C14	H36	1.093150
C14	H38	1.093043
C15	C18	1.508833
C15	H39	1.092310
C15	H40	1.090159
C16	C19	1.481603
C16	C17	1.342699
C17	C18	1.465173
C17	C20	1.489172
C19	H42	1.092485
C19	H43	1.091520
C19	H41	1.088034
C20	C21	1.501448
C20	H44	1.094032
C20	H45	1.093712
C21	C22	1.327546
C21	H46	1.085517
C22	H48	1.083540
C22	H47	1.082214

Solvation input


CPCM Dielectric	-0.03615904Eh
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	-965.41902229	Eh
Nuclear Repulsion	1793.67154325	Eh
Electronic Energy	-2759.09056553	Eh
One Electron Energy	-4873.55119659	Eh
Two Electron Energy	2114.46063106	Eh
Potential Energy	-1926.41645781	Eh
Kinetic Energy	960.99743553	Eh
Virial Ratio	2.00460104
Dispersion correction	-0.022378232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.09606	-23.10548	1.99057
y	-0.10622	-0.24728	-0.35350
z	-7.89427	7.11018	-0.78409
μ [Debye]			5.51174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41902229	Eh
Final Single Point Energy	-965.44140052
CPCM Dielectric	-0.03615904	Eh
Nuclear Repulsion	1793.67154325	Eh
Dispersion correction	-0.022378232	Eh

Report data

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