Bioallethrin_S_CONF292_gas

Title:	Bioallethrin_S_CONF292_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454131
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_CONF292_gas
O	-0.190467	-0.360650	-0.846887
O	0.168909	0.398265	-2.924382
O	-3.780287	-2.385058	1.113611
C	2.158353	1.491373	-0.111179
C	2.554622	0.044107	-0.087527
C	1.895302	0.617820	-1.324032
C	1.034367	1.946646	0.788488
C	3.225053	2.547195	-0.281784
C	3.961479	-0.399414	-0.155451
C	0.550407	0.221205	-1.798193
C	4.576307	-1.226396	0.693128
C	-1.520358	-0.783510	-1.155025
C	6.011796	-1.610030	0.490472
C	3.933228	-1.844768	1.897331
C	-1.862315	-2.019740	-0.333362
C	-2.520974	0.262082	-0.722214
C	-3.419706	-0.230675	0.140385
C	-3.126870	-1.649047	0.421088
C	-2.453530	1.648673	-1.249888
C	-4.558729	0.476370	0.788207
C	-4.179888	1.310555	1.979235
C	-2.956600	1.515770	2.446682
H	1.902483	-0.578104	0.513873
H	2.551958	0.817048	-2.163986
H	0.308240	1.165731	1.000792
H	1.444661	2.279615	1.743430
H	0.501904	2.794894	0.351837
H	3.696585	2.770316	0.676840
H	4.012737	2.246797	-0.970797
H	2.789369	3.471868	-0.663887
H	4.542872	-0.014907	-0.988381
H	-1.602521	-0.965127	-2.229562
H	6.441200	-1.145049	-0.396058
H	6.621515	-1.321331	1.350261
H	6.117319	-2.692724	0.384865
H	2.905490	-1.527226	2.057323
H	3.938441	-2.934955	1.821382
H	4.495655	-1.595072	2.800223
H	-1.068716	-2.257820	0.377311
H	-2.024176	-2.910161	-0.941465
H	-3.326241	2.233165	-0.965434
H	-2.361828	1.651202	-2.336510
H	-1.575504	2.168494	-0.860287
H	-5.072243	1.115512	0.062249
H	-5.300215	-0.263222	1.103886
H	-5.017827	1.776843	2.487993
H	-2.790602	2.135649	3.316715
H	-2.078786	1.077283	1.989395

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	1.429115
O1	C10	1.338818
O2	C10	1.202162
O3	C18	1.203434
C4	C8	1.510535
C4	C5	1.500722
C4	C7	1.509973
C4	C6	1.517664
C5	C6	1.514198
C5	C9	1.476676
C5	H23	1.083565
C6	H24	1.084625
C6	C10	1.480160
C7	H27	1.092568
C7	H26	1.091386
C7	H25	1.087273
C8	H28	1.091369
C8	H30	1.091258
C8	H29	1.088772
C9	H31	1.086110
C9	C11	1.334915
C11	C14	1.498679
C11	C13	1.499624
C12	C15	1.523263
C12	H32	1.092870
C12	C16	1.510570
C13	H33	1.089280
C13	H35	1.092938
C13	H34	1.092859
C14	H37	1.092842
C14	H36	1.087509
C14	H38	1.092651
C15	C18	1.518456
C15	H39	1.091576
C15	H40	1.090338
C16	C17	1.339629
C16	C19	1.485134
C17	C20	1.488946
C17	C18	1.475238
C19	H43	1.092214
C19	H42	1.090488
C19	H41	1.088196
C20	H44	1.095086
C20	C21	1.502642
C20	H45	1.093824
C21	C22	1.325539
C21	H46	1.085542
C22	H47	1.081093
C22	H48	1.082562

Total SCF energy

	Value	Units
Total Energy	-965.40335115	Eh
Nuclear Repulsion	1838.33235639	Eh
Electronic Energy	-2803.73570755	Eh
One Electron Energy	-4962.40221365	Eh
Two Electron Energy	2158.66650610	Eh
Potential Energy	-1926.45108554	Eh
Kinetic Energy	961.04773438	Eh
Virial Ratio	2.00453215
Dispersion correction	-0.024634991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.83295	-17.97895	0.85401
y	8.88790	-8.05541	0.83249
z	9.19936	-9.00111	0.19825
μ [Debye]			3.07302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40335115	Eh
Final Single Point Energy	-965.42798614
Nuclear Repulsion	1838.33235639	Eh
Dispersion correction	-0.024634991	Eh

Report data

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