Bioallethrin_CONF47_gas

Title:	Bioallethrin_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453907
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_CONF47_gas
O	-0.288473	0.022547	0.946673
O	0.573688	-1.998630	0.488833
O	-4.733848	1.253522	1.230933
C	3.057427	-0.784845	2.011802
C	3.287956	-0.798968	0.540416
C	2.012357	-0.184018	1.084008
C	3.808401	0.215334	2.858297
C	2.794999	-2.088770	2.724615
C	4.314469	0.051272	-0.115068
C	0.722255	-0.848146	0.810612
C	4.218032	0.554871	-1.346244
C	-1.621473	-0.414149	0.681609
C	3.026518	0.340544	-2.228868
C	5.316444	1.380940	-1.943234
C	-2.594865	0.189229	1.685942
C	-2.084696	0.094029	-0.661772
C	-3.247252	0.753890	-0.573703
C	-3.689854	0.804252	0.832206
C	-1.296411	-0.195829	-1.885954
C	-4.072010	1.329945	-1.682212
C	-4.874126	0.267944	-2.373755
C	-4.805886	-0.007406	-3.668927
H	3.126124	-1.768291	0.074791
H	1.965075	0.898853	1.092718
H	3.964290	1.164586	2.345904
H	3.262585	0.423363	3.779900
H	4.788816	-0.176200	3.137402
H	2.194344	-1.929352	3.622114
H	2.280889	-2.815941	2.101041
H	3.742591	-2.530629	3.038280
H	5.221685	0.244967	0.450082
H	-1.654806	-1.506672	0.692441
H	2.266053	-0.290731	-1.773615
H	3.324222	-0.126890	-3.170629
H	2.562050	1.294901	-2.491335
H	4.953853	2.373589	-2.221907
H	5.700581	0.922483	-2.857788
H	6.152239	1.509786	-1.256726
H	-2.115142	0.973302	2.275518
H	-3.006013	-0.537773	2.386471
H	-1.817763	0.109075	-2.790427
H	-0.333477	0.320005	-1.857834
H	-1.078613	-1.262702	-1.960063
H	-3.438727	1.850599	-2.403865
H	-4.749623	2.075340	-1.257113
H	-5.547414	-0.301259	-1.740455
H	-5.408709	-0.785735	-4.115983
H	-4.150544	0.541007	-4.335438

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	1.427533
O1	C10	1.340966
O2	C10	1.203839
O3	C18	1.204471
C4	C8	1.509037
C4	C6	1.521173
C4	C5	1.489403
C4	C7	1.510256
C5	C9	1.485361
C5	H23	1.087466
C5	C6	1.516842
C6	H24	1.083938
C6	C10	1.476541
C7	H25	1.089921
C7	H26	1.091120
C7	H27	1.091976
C8	H30	1.091584
C8	H28	1.091652
C8	H29	1.087167
C9	C11	1.333682
C9	H31	1.086256
C11	C13	1.498221
C11	C14	1.498431
C12	H32	1.093085
C12	C16	1.509136
C12	C15	1.523234
C13	H35	1.093351
C13	H33	1.088150
C13	H34	1.092720
C14	H36	1.092924
C14	H37	1.092773
C14	H38	1.089242
C15	H39	1.092019
C15	C18	1.518591
C15	H40	1.090099
C16	C19	1.484598
C16	C17	1.339668
C17	C18	1.474793
C17	C20	1.496949
C19	H41	1.087587
C19	H43	1.091396
C19	H42	1.092757
C20	H45	1.093381
C20	H44	1.092205
C20	C21	1.499823
C21	H46	1.085531
C21	C22	1.325875
C22	H47	1.081226
C22	H48	1.083728

Total SCF energy

	Value	Units
Total Energy	-965.40571607	Eh
Nuclear Repulsion	1799.95917900	Eh
Electronic Energy	-2765.36489507	Eh
One Electron Energy	-4885.82182522	Eh
Two Electron Energy	2120.45693015	Eh
Potential Energy	-1926.44344378	Eh
Kinetic Energy	961.03772771	Eh
Virial Ratio	2.00454507
Dispersion correction	-0.023229504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.56214	-19.13598	1.42616
y	0.85650	-0.71876	0.13774
z	-8.16637	7.64999	-0.51639
μ [Debye]			3.87119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40571607	Eh
Final Single Point Energy	-965.42894558
Nuclear Repulsion	1799.959179	Eh
Dispersion correction	-0.023229504	Eh

Report data

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