Bioallethrin_S_CONF196_gas

Title:	Bioallethrin_S_CONF196_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454119
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_CONF196_gas
O	-0.352984	-0.033603	-0.932435
O	0.552539	1.797652	-0.008246
O	-4.828556	-1.122273	-1.345041
C	2.986248	0.998733	-1.830803
C	3.242660	0.628450	-0.408899
C	1.950721	0.180980	-1.075614
C	2.728736	2.448776	-2.163154
C	3.708499	0.265654	-2.936754
C	4.257925	-0.362744	0.011043
C	0.675846	0.760612	-0.607683
C	4.485105	-0.744917	1.269737
C	-1.676537	0.388224	-0.599727
C	5.570037	-1.724739	1.601292
C	3.700793	-0.250263	2.447116
C	-2.659895	-0.073325	-1.666728
C	-2.158898	-0.257905	0.677051
C	-3.348334	-0.853904	0.515544
C	-3.781095	-0.741133	-0.890542
C	-1.373794	-0.139577	1.932062
C	-4.192500	-1.525986	1.544275
C	-4.942010	-0.598424	2.458094
C	-4.889247	0.725834	2.467034
H	3.088349	1.449338	0.284289
H	1.891005	-0.861626	-1.366076
H	2.106535	2.539454	-3.055369
H	2.240408	2.989027	-1.356521
H	3.676255	2.948309	-2.372735
H	4.707991	0.679562	-3.083970
H	3.814855	-0.801134	-2.741952
H	3.166405	0.370763	-3.877623
H	4.875977	-0.796887	-0.768800
H	-1.688879	1.475341	-0.483080
H	6.105040	-2.062464	0.714464
H	6.300380	-1.285374	2.285327
H	5.164429	-2.605538	2.105279
H	3.276600	-1.091021	3.001254
H	4.345613	0.285839	3.147842
H	2.879809	0.409494	2.174641
H	-2.199088	-0.805995	-2.332543
H	-3.041499	0.735754	-2.289486
H	-1.150769	0.906029	2.149321
H	-0.412490	-0.650252	1.840386
H	-1.902836	-0.560706	2.784140
H	-4.917395	-2.169371	1.037479
H	-3.581592	-2.199314	2.154649
H	-5.589204	-1.098089	3.172287
H	-5.478371	1.300497	3.168206
H	-4.272669	1.288264	1.777900

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	1.428435
O1	C10	1.339676
O2	C10	1.204152
O3	C18	1.203749
C4	C8	1.510688
C4	C5	1.491532
C4	C7	1.509766
C4	C6	1.520311
C5	H23	1.085439
C5	C9	1.479723
C5	C6	1.521133
C6	H24	1.083956
C6	C10	1.476563
C7	H25	1.091515
C7	H27	1.091444
C7	H26	1.086735
C8	H30	1.090939
C8	H28	1.091777
C8	H29	1.089631
C9	C11	1.334907
C9	H31	1.085644
C11	C14	1.498682
C11	C13	1.499019
C12	H32	1.093427
C12	C15	1.522666
C12	C16	1.510072
C13	H35	1.092853
C13	H34	1.092862
C13	H33	1.089381
C14	H36	1.092649
C14	H37	1.092801
C14	H38	1.087905
C15	H40	1.089981
C15	H39	1.091997
C15	C18	1.518394
C16	C19	1.485073
C16	C17	1.340171
C17	C20	1.490838
C17	C18	1.475492
C19	H41	1.090978
C19	H43	1.087783
C19	H42	1.092382
C20	H45	1.095051
C20	C21	1.502399
C20	H44	1.093736
C21	H46	1.085632
C21	C22	1.325339
C22	H48	1.082313
C22	H47	1.081178

Total SCF energy

	Value	Units
Total Energy	-965.40582433	Eh
Nuclear Repulsion	1796.61948566	Eh
Electronic Energy	-2762.02530999	Eh
One Electron Energy	-4879.23455494	Eh
Two Electron Energy	2117.20924495	Eh
Potential Energy	-1926.44016069	Eh
Kinetic Energy	961.03433636	Eh
Virial Ratio	2.00454873
Dispersion correction	-0.022799029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.80935	-20.38343	1.42592
y	0.36371	-0.56482	-0.20111
z	7.17180	-6.68896	0.48283
μ [Debye]			3.86054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40582433	Eh
Final Single Point Energy	-965.42862336
Nuclear Repulsion	1796.61948566	Eh
Dispersion correction	-0.022799029	Eh

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