Bioallethrin_CONF271_gas

Title:	Bioallethrin_CONF271_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453892
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_CONF271_gas
O	-0.124268	0.299625	0.754029
O	0.073249	-0.945263	2.605689
O	-3.631034	2.457195	-1.181658
C	2.496024	-1.205656	-0.000182
C	2.697041	0.262148	0.242578
C	1.999660	-0.569045	1.286569
C	3.681255	-2.128832	0.142493
C	1.526896	-1.647550	-1.069718
C	4.034158	0.838781	0.537837
C	0.564489	-0.439229	1.632361
C	4.892980	1.274468	-0.384681
C	-1.520571	0.518699	0.967198
C	4.615944	1.213112	-1.856049
C	6.214048	1.871355	-0.006056
C	-1.903865	1.892825	0.432364
C	-2.345852	-0.459015	0.163222
C	-3.167261	0.163712	-0.693041
C	-3.000998	1.624671	-0.581195
C	-2.226653	-1.922082	0.390304
C	-4.171868	-0.444326	-1.621334
C	-5.433002	-0.815178	-0.899507
C	-5.954931	-2.033545	-0.869599
H	2.039788	0.904429	-0.335567
H	2.583946	-0.833836	2.161854
H	4.256796	-2.157931	-0.784909
H	4.360785	-1.815720	0.933760
H	3.353283	-3.145691	0.365055
H	0.719553	-0.938119	-1.236441
H	2.055095	-1.770495	-2.017271
H	1.084877	-2.614927	-0.820464
H	4.315174	0.919622	1.583968
H	-1.744311	0.412742	2.031750
H	4.567624	2.216880	-2.285929
H	3.684222	0.702571	-2.092021
H	5.421766	0.692147	-2.378739
H	7.040025	1.308384	-0.447849
H	6.360821	1.892159	1.073014
H	6.303207	2.895764	-0.376250
H	-1.060664	2.384393	-0.055937
H	-2.260931	2.569157	1.209778
H	-1.244488	-2.289937	0.086031
H	-2.327815	-2.155495	1.451093
H	-2.982084	-2.481043	-0.157097
H	-3.754478	-1.321805	-2.119831
H	-4.403703	0.285318	-2.401893
H	-5.930328	-0.006978	-0.372461
H	-6.869729	-2.245235	-0.333526
H	-5.492595	-2.866128	-1.386654

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	1.338566
O1	C12	1.429369
O2	C10	1.201979
O3	C18	1.204407
C4	C7	1.509100
C4	C8	1.509433
C4	C5	1.501262
C4	C6	1.519006
C5	C6	1.505702
C5	H23	1.085706
C5	C9	1.485788
C6	H24	1.085186
C6	C10	1.481938
C7	H26	1.088992
C7	H27	1.091376
C7	H25	1.091865
C8	H28	1.087608
C8	H29	1.091772
C8	H30	1.092395
C9	H31	1.086230
C9	C11	1.333581
C11	C13	1.498478
C11	C14	1.498283
C12	H32	1.092958
C12	C15	1.523543
C12	C16	1.511089
C13	H35	1.092684
C13	H33	1.093015
C13	H34	1.088320
C14	H38	1.092889
C14	H37	1.089205
C14	H36	1.092866
C15	H39	1.091359
C15	H40	1.090547
C15	C18	1.517534
C16	C19	1.485375
C16	C17	1.340033
C17	C18	1.474637
C17	C20	1.496888
C19	H43	1.087548
C19	H41	1.092038
C19	H42	1.090866
C20	C21	1.499675
C20	H44	1.092100
C20	H45	1.093344
C21	C22	1.325791
C21	H46	1.085494
C22	H47	1.081223
C22	H48	1.083649

Total SCF energy

	Value	Units
Total Energy	-965.40278296	Eh
Nuclear Repulsion	1809.99497485	Eh
Electronic Energy	-2775.39775781	Eh
One Electron Energy	-4905.77158463	Eh
Two Electron Energy	2130.37382682	Eh
Potential Energy	-1926.44792754	Eh
Kinetic Energy	961.04514458	Eh
Virial Ratio	2.00453427
Dispersion correction	-0.024191035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.99596	-17.85215	1.14381
y	-8.47396	7.78390	-0.69006
z	-8.12065	7.80658	-0.31407
μ [Debye]			3.48803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40278296	Eh
Final Single Point Energy	-965.42697399
Nuclear Repulsion	1809.99497485	Eh
Dispersion correction	-0.024191035	Eh

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