Bioallethrin_S_CONF352_water

Title:	Bioallethrin_S_CONF352_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454289
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_S_CONF352_water
O	-0.019410	-0.222992	-0.639241
O	0.189969	0.532486	-2.735190
O	-3.678066	-2.014999	1.512882
C	2.549038	1.423591	-0.157228
C	2.839472	-0.047792	-0.174050
C	2.084487	0.574601	-1.330717
C	1.567543	1.951740	0.860406
C	3.656128	2.403210	-0.461106
C	4.194809	-0.586102	-0.425547
C	0.670824	0.302824	-1.646273
C	4.897649	-1.369166	0.399189
C	-1.411595	-0.516182	-0.800505
C	6.259424	-1.865058	0.017338
C	4.429011	-1.818598	1.748611
C	-1.777420	-1.737130	0.029443
C	-2.268598	0.602086	-0.256462
C	-3.157288	0.147629	0.642377
C	-2.977038	-1.295235	0.828493
C	-2.124980	1.987517	-0.763801
C	-4.253765	0.888702	1.337884
C	-5.544943	0.728019	0.589948
C	-6.594608	0.047199	1.032257
H	2.230098	-0.622870	0.514404
H	2.663604	0.727121	-2.235132
H	2.114324	2.300164	1.738605
H	1.010043	2.803466	0.465411
H	0.854064	1.205999	1.202337
H	4.259071	2.584239	0.430769
H	4.323554	2.058564	-1.250055
H	3.239329	3.361171	-0.777152
H	4.648520	-0.312513	-1.373860
H	-1.636970	-0.672847	-1.857428
H	6.298555	-2.957031	0.044161
H	6.552028	-1.541879	-0.981230
H	7.017168	-1.513814	0.722262
H	4.380532	-2.908423	1.798565
H	5.139241	-1.509990	2.518700
H	3.453874	-1.427428	2.027118
H	-0.972720	-2.010959	0.715690
H	-2.005331	-2.615419	-0.574264
H	-2.262749	2.011801	-1.846569
H	-1.126223	2.381305	-0.563255
H	-2.846438	2.666231	-0.314129
H	-4.362826	0.513887	2.357591
H	-3.999624	1.947949	1.412746
H	-5.582989	1.196881	-0.388951
H	-7.499168	-0.038806	0.444216
H	-6.595237	-0.435528	2.002435

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	1.329293
O1	C12	1.431833
O2	C10	1.212314
O3	C18	1.215684
C4	C5	1.499868
C4	C7	1.509256
C4	C6	1.521075
C4	C8	1.509186
C5	C6	1.515010
C5	H23	1.084445
C5	C9	1.479854
C6	H24	1.084714
C6	C10	1.473730
C7	H27	1.087244
C7	H25	1.091605
C7	H26	1.091909
C8	H30	1.091465
C8	H29	1.089348
C8	H28	1.091674
C9	H31	1.086279
C9	C11	1.336923
C11	C13	1.498716
C11	C14	1.497515
C12	H32	1.091982
C12	C15	1.520972
C12	C16	1.510285
C13	H34	1.089587
C13	H33	1.093003
C13	H35	1.092916
C14	H37	1.092109
C14	H38	1.086956
C14	H36	1.092046
C15	H40	1.089861
C15	C18	1.507593
C15	H39	1.092456
C16	C19	1.482376
C16	C17	1.343210
C17	C18	1.465942
C17	C20	1.495052
C19	H43	1.087823
C19	H42	1.092155
C19	H41	1.091768
C20	H45	1.091877
C20	C21	1.500789
C20	H44	1.091871
C21	H46	1.086058
C21	C22	1.327008
C22	H48	1.083638
C22	H47	1.082321

Solvation input


CPCM Dielectric	-0.03872086Eh
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	-965.41643547	Eh
Nuclear Repulsion	1803.30531865	Eh
Electronic Energy	-2768.72175412	Eh
One Electron Energy	-4892.39176926	Eh
Two Electron Energy	2123.67001514	Eh
Potential Energy	-1926.42377408	Eh
Kinetic Energy	961.00733861	Eh
Virial Ratio	2.00458799
Dispersion correction	-0.023390334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.06338	-16.38201	1.68137
y	6.57239	-5.24113	1.33126
z	6.29208	-6.01510	0.27699
μ [Debye]			5.49638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41643547	Eh
Final Single Point Energy	-965.4398258
CPCM Dielectric	-0.03872086	Eh
Nuclear Repulsion	1803.30531865	Eh
Dispersion correction	-0.023390334	Eh

Report data

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