Bioallethrin_CONF205_water

Title:	Bioallethrin_CONF205_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454040
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_CONF205_water
O	-0.521697	-0.093641	0.302905
O	0.634183	1.341793	1.564843
O	-4.627187	1.862695	-0.229206
C	2.704426	1.173324	-0.770068
C	3.145598	0.222011	0.298275
C	1.721292	0.154576	-0.211128
C	3.148961	0.931726	-2.191660
C	2.589191	2.638378	-0.429284
C	4.058222	-0.911029	0.013220
C	0.597225	0.547181	0.652523
C	5.337234	-0.990081	0.390581
C	-1.715356	0.209422	1.031888
C	6.052376	0.075988	1.161964
C	6.174927	-2.181687	0.038832
C	-2.373526	1.512699	0.596046
C	-2.721707	-0.863717	0.717507
C	-3.882568	-0.351084	0.280234
C	-3.759418	1.104264	0.157931
C	-2.383877	-2.291695	0.918945
C	-5.124272	-1.087843	-0.087062
C	-5.136710	-1.633272	-1.485273
C	-4.145772	-1.574976	-2.366239
H	3.249565	0.678132	1.278159
H	1.500731	-0.670204	-0.879436
H	2.492685	1.453245	-2.890497
H	4.161504	1.310534	-2.343675
H	3.145888	-0.123784	-2.460373
H	1.779255	3.113587	-0.985541
H	2.428588	2.823298	0.629615
H	3.516009	3.142983	-0.707887
H	3.644667	-1.731878	-0.565623
H	-1.499769	0.199503	2.103733
H	6.470756	-0.328184	2.086832
H	5.422947	0.925499	1.420513
H	6.898697	0.456256	0.584278
H	7.036407	-1.887186	-0.565852
H	5.612669	-2.930848	-0.517654
H	6.577615	-2.658288	0.935959
H	-1.846688	1.981003	-0.237712
H	-2.430870	2.249131	1.397587
H	-1.891339	-2.443429	1.880610
H	-3.261449	-2.933153	0.871102
H	-1.684945	-2.629232	0.150714
H	-5.992143	-0.434219	0.039250
H	-5.288632	-1.917041	0.607354
H	-6.062602	-2.124053	-1.768131
H	-4.256356	-2.007050	-3.351988
H	-3.196309	-1.100563	-2.149191

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	1.335991
O1	C12	1.431113
O2	C10	1.210414
O3	C18	1.215778
C4	C5	1.496992
C4	C7	1.508942
C4	C8	1.508574
C4	C6	1.522108
C5	H23	1.085831
C5	C9	1.482538
C5	C6	1.514162
C6	H24	1.084225
C6	C10	1.470904
C7	H26	1.091718
C7	H25	1.091354
C7	H27	1.089182
C8	H30	1.091438
C8	H29	1.086856
C8	H28	1.091440
C9	C11	1.335860
C9	H31	1.086223
C11	C14	1.498460
C11	C13	1.497652
C12	C15	1.523705
C12	H32	1.093356
C12	C16	1.504395
C13	H33	1.092601
C13	H34	1.088438
C13	H35	1.092970
C14	H38	1.092768
C14	H36	1.092942
C14	H37	1.089520
C15	H40	1.089995
C15	C18	1.509788
C15	H39	1.091796
C16	C19	1.481158
C16	C17	1.342236
C17	C18	1.465661
C17	C20	1.489815
C19	H43	1.092070
C19	H41	1.091062
C19	H42	1.088067
C20	H44	1.093791
C20	C21	1.500880
C20	H45	1.093982
C21	H46	1.085426
C21	C22	1.327199
C22	H47	1.081951
C22	H48	1.083355

Solvation input


CPCM Dielectric	-0.03703421Eh
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	-965.41897162	Eh
Nuclear Repulsion	1781.92176475	Eh
Electronic Energy	-2747.34073636	Eh
One Electron Energy	-4850.11909141	Eh
Two Electron Energy	2102.77835505	Eh
Potential Energy	-1926.42947105	Eh
Kinetic Energy	961.01049943	Eh
Virial Ratio	2.00458733
Dispersion correction	-0.022518546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.33605	-22.68324	1.65282
y	-7.25660	5.11620	-2.14040
z	-5.50783	5.53780	0.02996
μ [Debye]			6.87415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41897162	Eh
Final Single Point Energy	-965.44149016
CPCM Dielectric	-0.03703421	Eh
Nuclear Repulsion	1781.92176475	Eh
Dispersion correction	-0.022518546	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License