Bioallethrin_CONF208_gas

Title:	Bioallethrin_CONF208_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453883
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_CONF208_gas
O	-0.579009	0.062622	0.260801
O	0.613382	1.583251	1.386797
O	-4.753702	1.815623	-0.534525
C	2.742052	1.026277	-0.843735
C	3.086793	0.227177	0.374849
C	1.691204	0.141620	-0.192851
C	3.253229	0.551630	-2.182072
C	2.665138	2.529320	-0.736730
C	3.963760	-0.970789	0.324728
C	0.558545	0.696085	0.576908
C	5.289268	-0.951228	0.467468
C	-1.772393	0.475128	0.926593
C	6.071344	0.308888	0.677481
C	6.097333	-2.213084	0.440176
C	-2.459464	1.661481	0.258431
C	-2.756643	-0.659529	0.819290
C	-3.921028	-0.270368	0.285436
C	-3.855733	1.160879	-0.072473
C	-2.385346	-2.015516	1.296411
C	-5.137583	-1.091287	0.032151
C	-5.047988	-1.994039	-1.165707
C	-3.997341	-2.162785	-1.955879
H	3.148201	0.813503	1.288066
H	1.452962	-0.761127	-0.745515
H	4.274548	0.902226	-2.343620
H	3.268582	-0.534475	-2.264238
H	2.633690	0.942673	-2.990980
H	1.953250	2.937133	-1.457107
H	2.374131	2.872522	0.252553
H	3.642280	2.958906	-0.966614
H	3.476190	-1.930126	0.177072
H	-1.546169	0.682270	1.977134
H	6.869630	0.396294	-0.063468
H	6.557671	0.306598	1.656259
H	5.457178	1.204999	0.610928
H	5.476607	-3.093899	0.281711
H	6.641002	-2.351254	1.378002
H	6.848142	-2.182374	-0.353058
H	-1.951104	1.952263	-0.663139
H	-2.501924	2.546946	0.892368
H	-1.604793	-2.443401	0.665113
H	-1.981786	-1.974268	2.310399
H	-3.230721	-2.700160	1.286087
H	-5.994024	-0.423544	-0.097661
H	-5.372507	-1.701778	0.910719
H	-5.955292	-2.550669	-1.378406
H	-4.040890	-2.838515	-2.798834
H	-3.065556	-1.632822	-1.806156

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	1.339861
O1	C12	1.427447
O2	C10	1.202494
O3	C18	1.203549
C4	C8	1.508809
C4	C7	1.509218
C4	C6	1.520049
C4	C5	1.497449
C5	C9	1.485498
C5	C6	1.509063
C5	H23	1.086975
C6	H24	1.084965
C6	C10	1.477456
C7	H25	1.091837
C7	H27	1.091364
C7	H26	1.089317
C8	H29	1.086809
C8	H28	1.091805
C8	H30	1.091878
C9	C11	1.333315
C9	H31	1.086211
C11	C13	1.497879
C11	C14	1.498664
C12	H32	1.094405
C12	C15	1.525103
C12	C16	1.505891
C13	H35	1.088414
C13	H33	1.092660
C13	H34	1.092944
C14	H37	1.092788
C14	H38	1.092647
C14	H36	1.089150
C15	H39	1.091914
C15	C18	1.519759
C15	H40	1.089829
C16	C19	1.484657
C16	C17	1.338745
C17	C18	1.476763
C17	C20	1.489318
C19	H41	1.091277
C19	H42	1.092123
C19	H43	1.087889
C20	H44	1.093720
C20	C21	1.502615
C20	H45	1.095340
C21	H46	1.085485
C21	C22	1.325408
C22	H47	1.081240
C22	H48	1.082359

Total SCF energy

	Value	Units
Total Energy	-965.40618621	Eh
Nuclear Repulsion	1784.34814469	Eh
Electronic Energy	-2749.75433089	Eh
One Electron Energy	-4854.75118730	Eh
Two Electron Energy	2104.99685641	Eh
Potential Energy	-1926.45652334	Eh
Kinetic Energy	961.05033713	Eh
Virial Ratio	2.00453238
Dispersion correction	-0.022941066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.05185	-23.85044	1.20140
y	-8.34786	7.04835	-1.29951
z	-4.40728	4.57450	0.16723
μ [Debye]			4.51845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40618621	Eh
Final Single Point Energy	-965.42912727
Nuclear Repulsion	1784.34814469	Eh
Dispersion correction	-0.022941066	Eh

Report data

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