Bioallethrin_S_CONF108_gas

Title:	Bioallethrin_S_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454100
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_CONF108_gas
O	-0.606778	-0.208405	-0.860238
O	0.469883	1.751080	-1.043657
O	-5.152875	-1.013130	-1.196119
C	2.917111	-0.136977	-1.618561
C	2.972790	0.376450	-0.212077
C	1.703182	-0.272056	-0.716418
C	2.925945	0.858385	-2.752200
C	3.635305	-1.423024	-1.950308
C	3.760657	-0.287750	0.849552
C	0.492812	0.557219	-0.895824
C	4.824106	0.225879	1.470310
C	-1.886372	0.414492	-0.984891
C	5.529459	-0.533956	2.553032
C	5.407694	1.571988	1.164625
C	-2.843664	-0.490183	-1.748844
C	-2.522968	0.590618	0.372375
C	-3.758754	0.075180	0.416055
C	-4.088447	-0.548962	-0.879742
C	-1.800350	1.289316	1.465108
C	-4.715212	0.073591	1.557624
C	-4.456691	-0.989056	2.588458
C	-3.454334	-1.856360	2.598968
H	2.900123	1.456545	-0.135107
H	1.503169	-1.280651	-0.370811
H	2.471783	1.809372	-2.486048
H	3.955691	1.053861	-3.056827
H	2.396223	0.464952	-3.622093
H	3.217883	-1.875193	-2.851475
H	4.693866	-1.230089	-2.132096
H	3.572852	-2.160269	-1.150996
H	3.432459	-1.279318	1.147982
H	-1.772006	1.386723	-1.471188
H	6.578193	-0.702733	2.296192
H	5.525640	0.025991	3.491649
H	5.070056	-1.503491	2.741407
H	4.916560	2.080747	0.337964
H	5.358447	2.225635	2.039033
H	6.465803	1.478597	0.908429
H	-2.432313	-1.497433	-1.845367
H	-3.077244	-0.137365	-2.753164
H	-0.936234	0.705988	1.790683
H	-2.432956	1.443345	2.336857
H	-1.418516	2.253988	1.127646
H	-4.716595	1.049522	2.054359
H	-5.729123	-0.058642	1.168963
H	-5.186171	-1.024452	3.391631
H	-3.360449	-2.587837	3.389609
H	-2.697322	-1.877936	1.825585

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	1.340352
O1	C12	1.428601
O2	C10	1.203198
O3	C18	1.203559
C4	C6	1.518464
C4	C8	1.509893
C4	C7	1.508629
C4	C5	1.498301
C5	H23	1.085270
C5	C6	1.512225
C5	C9	1.479511
C6	H24	1.084764
C6	C10	1.478134
C7	H26	1.091506
C7	H25	1.086957
C7	H27	1.091837
C8	H30	1.089188
C8	H29	1.091248
C8	H28	1.091238
C9	H31	1.086270
C9	C11	1.334196
C11	C14	1.498675
C11	C13	1.499053
C12	H32	1.093068
C12	C16	1.509452
C12	C15	1.522652
C13	H34	1.092958
C13	H35	1.089282
C13	H33	1.092838
C14	H37	1.092826
C14	H38	1.092682
C14	H36	1.087850
C15	H39	1.092282
C15	C18	1.519302
C15	H40	1.089816
C16	C17	1.339683
C16	C19	1.484729
C17	C20	1.489293
C17	C18	1.475581
C19	H43	1.090995
C19	H41	1.092230
C19	H42	1.088054
C20	H44	1.095075
C20	H45	1.093873
C20	C21	1.502887
C21	C22	1.325536
C21	H46	1.085579
C22	H48	1.082430
C22	H47	1.081197

Total SCF energy

	Value	Units
Total Energy	-965.40660416	Eh
Nuclear Repulsion	1789.48555441	Eh
Electronic Energy	-2754.89215857	Eh
One Electron Energy	-4864.97303084	Eh
Two Electron Energy	2110.08087227	Eh
Potential Energy	-1926.44946560	Eh
Kinetic Energy	961.04286144	Eh
Virial Ratio	2.00454063
Dispersion correction	-0.022617286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.49999	-25.04205	1.45794
y	0.00192	0.16282	0.16474
z	7.78298	-7.16416	0.61882
μ [Debye]			4.04750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40660416	Eh
Final Single Point Energy	-965.42922145
Nuclear Repulsion	1789.48555441	Eh
Dispersion correction	-0.022617286	Eh

Report data

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