Bioallethrin_S_CONF159_water

Title:	Bioallethrin_S_CONF159_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454246
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_CONF159_water
O	-0.391463	0.046899	-0.837585
O	0.648729	1.814951	0.067380
O	-4.953426	-0.672820	-1.246620
C	3.033138	0.775572	-1.705189
C	3.240440	0.369219	-0.278681
C	1.917123	0.062968	-0.959154
C	2.926780	2.245540	-2.029393
C	3.694576	-0.017849	-2.806166
C	4.113057	-0.752149	0.121717
C	0.695649	0.755291	-0.515688
C	5.016502	-0.703757	1.105459
C	-1.687847	0.538376	-0.483109
C	5.836961	-1.904708	1.464051
C	5.264005	0.531098	1.930676
C	-2.701956	0.183812	-1.560345
C	-2.194788	-0.135761	0.768849
C	-3.423510	-0.647482	0.588891
C	-3.853976	-0.417722	-0.793709
C	-1.392951	-0.118243	2.015128
C	-4.328844	-1.287319	1.591994
C	-5.262033	-0.267110	2.175959
C	-6.575959	-0.250042	1.989661
H	3.193789	1.193789	0.425657
H	1.763011	-0.968257	-1.256286
H	3.910732	2.626652	-2.309138
H	2.259186	2.411524	-2.877200
H	2.572610	2.847170	-1.195894
H	4.733479	0.295095	-2.926820
H	3.689145	-1.091047	-2.620721
H	3.185976	0.153786	-3.756448
H	3.991640	-1.683759	-0.422775
H	-1.645309	1.618092	-0.324666
H	5.685615	-2.182285	2.510677
H	5.594271	-2.770084	0.847656
H	6.904452	-1.697235	1.353799
H	5.381501	1.424763	1.317384
H	4.441539	0.723507	2.623288
H	6.167144	0.427492	2.531340
H	-2.305132	-0.566460	-2.248827
H	-3.020964	1.040119	-2.154247
H	-1.193720	0.910229	2.323472
H	-0.422633	-0.596896	1.866553
H	-1.895617	-0.626886	2.834829
H	-4.899511	-2.088154	1.117235
H	-3.737888	-1.743757	2.388809
H	-4.794595	0.509805	2.774390
H	-7.199456	0.514543	2.435462
H	-7.078636	-1.005570	1.397230

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	C12	1.431019
O1	C10	1.336880
O2	C10	1.210392
O3	C18	1.216139
C4	C5	1.497672
C4	C7	1.509048
C4	C6	1.519823
C4	C8	1.509691
C5	H23	1.085442
C5	C9	1.476227
C5	C6	1.519211
C6	H24	1.084188
C6	C10	1.472403
C7	H25	1.091634
C7	H27	1.087251
C7	H26	1.091792
C8	H28	1.091701
C8	H29	1.089116
C8	H30	1.091407
C9	C11	1.336526
C9	H31	1.085869
C11	C13	1.498007
C11	C14	1.505692
C12	C16	1.509586
C12	H32	1.092108
C12	C15	1.521371
C13	H33	1.093335
C13	H35	1.093041
C13	H34	1.089824
C14	H36	1.090215
C14	H38	1.089583
C14	H37	1.092329
C15	H40	1.089838
C15	C18	1.508882
C15	H39	1.092879
C16	C19	1.482046
C16	C17	1.343131
C17	C20	1.495071
C17	C18	1.466176
C19	H41	1.092027
C19	H42	1.092108
C19	H43	1.087796
C20	H45	1.092007
C20	C21	1.500894
C20	H44	1.091968
C21	C22	1.327177
C21	H46	1.086377
C22	H48	1.083735
C22	H47	1.082625

Solvation input


CPCM Dielectric	-0.03668225Eh
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	-965.41751324	Eh
Nuclear Repulsion	1769.15603514	Eh
Electronic Energy	-2734.57354838	Eh
One Electron Energy	-4824.53762155	Eh
Two Electron Energy	2089.96407317	Eh
Potential Energy	-1926.40407878	Eh
Kinetic Energy	960.98656555	Eh
Virial Ratio	2.00461083
Dispersion correction	-0.021840813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.47104	-21.14754	2.32350
y	-0.78740	0.41770	-0.36970
z	5.73505	-5.06675	0.66831
μ [Debye]			6.21674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41751324	Eh
Final Single Point Energy	-965.43935405
CPCM Dielectric	-0.03668225	Eh
Nuclear Repulsion	1769.15603514	Eh
Dispersion correction	-0.021840813	Eh

Report data

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