Bioallethrin_S_CONF135_water

Title:	Bioallethrin_S_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454240
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_CONF135_water
O	-0.466254	-0.069549	-1.002380
O	0.556815	1.924157	-1.049294
O	-4.901228	-1.199658	-0.820325
C	3.027932	0.243769	-1.985079
C	3.124815	0.481071	-0.513593
C	1.840006	-0.096640	-1.102072
C	2.993731	1.439103	-2.906167
C	3.721998	-0.945458	-2.606463
C	3.952461	-0.339278	0.389968
C	0.614297	0.714736	-1.054095
C	4.376520	0.012694	1.608836
C	-1.768339	0.519290	-0.911904
C	5.245569	-0.907464	2.412055
C	4.049294	1.305128	2.292718
C	-2.779552	-0.354622	-1.638845
C	-2.236307	0.551552	0.523135
C	-3.429338	-0.047709	0.667795
C	-3.854939	-0.615766	-0.614618
C	-1.424935	1.214915	1.570983
C	-4.249142	-0.216611	1.905613
C	-3.980298	-1.550579	2.537295
C	-4.870041	-2.529563	2.642396
H	3.030130	1.525215	-0.235961
H	1.681513	-1.157697	-0.947657
H	4.004603	1.646614	-3.262354
H	2.373203	1.242466	-3.782445
H	2.627789	2.343788	-2.426704
H	4.780713	-0.732933	-2.765722
H	3.648157	-1.848648	-2.002361
H	3.280151	-1.169457	-3.578927
H	4.244543	-1.318172	0.022449
H	-1.748610	1.531713	-1.320077
H	5.476740	-1.828778	1.877777
H	6.189885	-0.423025	2.673680
H	4.765350	-1.174654	3.357012
H	4.956903	1.884866	2.477221
H	3.356601	1.936684	1.740660
H	3.606682	1.110839	3.272481
H	-2.340169	-1.304306	-1.951702
H	-3.194523	0.120390	-2.528117
H	-0.470220	0.700575	1.705903
H	-1.930106	1.229015	2.534570
H	-1.192361	2.243157	1.287899
H	-4.016486	0.579493	2.616070
H	-5.309652	-0.126492	1.660601
H	-2.971309	-1.699653	2.911080
H	-4.615548	-3.475750	3.102629
H	-5.883763	-2.422191	2.274062

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	1.336177
O1	C12	1.431902
O2	C10	1.210796
O3	C18	1.215716
C4	C5	1.493643
C4	C7	1.509436
C4	C6	1.518798
C4	C8	1.510664
C5	H23	1.084565
C5	C6	1.526693
C5	C9	1.474582
C6	H24	1.083885
C6	C10	1.470713
C7	H25	1.091692
C7	H27	1.087315
C7	H26	1.091597
C8	H29	1.089102
C8	H28	1.091516
C8	H30	1.091371
C9	C11	1.337666
C9	H31	1.085641
C11	C14	1.498385
C11	C13	1.499032
C12	C16	1.509759
C12	H32	1.091785
C12	C15	1.521419
C13	H34	1.093097
C13	H33	1.089822
C13	H35	1.093135
C14	H38	1.092515
C14	H36	1.092653
C14	H37	1.087867
C15	H39	1.092171
C15	C18	1.507877
C15	H40	1.090249
C16	C17	1.342894
C16	C19	1.482012
C17	C20	1.494256
C17	C18	1.465745
C19	H43	1.091563
C19	H41	1.092808
C19	H42	1.088070
C20	C21	1.500257
C20	H45	1.092169
C20	H44	1.092090
C21	H46	1.086277
C21	C22	1.327064
C22	H47	1.082521
C22	H48	1.083896

Solvation input


CPCM Dielectric	-0.03633011Eh
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	-965.41843472	Eh
Nuclear Repulsion	1785.94970821	Eh
Electronic Energy	-2751.36814293	Eh
One Electron Energy	-4858.10703214	Eh
Two Electron Energy	2106.73888921	Eh
Potential Energy	-1926.42189594	Eh
Kinetic Energy	961.00346122	Eh
Virial Ratio	2.00459413
Dispersion correction	-0.021953522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.78401	-20.65164	2.13237
y	-0.25147	0.57562	0.32415
z	8.01110	-7.28577	0.72533
μ [Debye]			5.78401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41843472	Eh
Final Single Point Energy	-965.44038824
CPCM Dielectric	-0.03633011	Eh
Nuclear Repulsion	1785.94970821	Eh
Dispersion correction	-0.021953522	Eh

Report data

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