Bioallethrin_CONF181_gas

Title:	Bioallethrin_CONF181_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453874
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_CONF181_gas
O	-0.232070	-0.070952	0.840606
O	0.655730	-2.049908	0.263894
O	-4.659171	1.213341	1.009060
C	3.077897	-0.929460	1.948661
C	3.363767	-0.841400	0.488524
C	2.065349	-0.272990	1.022079
C	3.788667	0.015993	2.887947
C	2.797110	-2.279397	2.562225
C	4.413255	0.058431	-0.056488
C	0.787663	-0.923109	0.666616
C	4.313821	0.775501	-1.176650
C	-1.557984	-0.500516	0.531198
C	3.093000	0.783621	-2.045470
C	5.441594	1.638896	-1.655359
C	-2.552939	0.107359	1.511322
C	-1.983789	0.012072	-0.824004
C	-3.148552	0.671155	-0.764551
C	-3.620635	0.735206	0.632805
C	-1.160478	-0.277739	-2.026346
C	-3.971483	1.236904	-1.876985
C	-4.949243	0.210308	-2.374764
C	-6.254421	0.245457	-2.148768
H	3.233918	-1.779008	-0.047723
H	2.009433	0.806590	1.102410
H	3.205998	0.158860	3.799312
H	4.760681	-0.387812	3.178738
H	3.956745	0.997254	2.444459
H	2.150852	-2.184218	3.436924
H	2.324320	-2.970188	1.868484
H	3.733596	-2.731062	2.894679
H	5.345621	0.102950	0.499565
H	-1.597038	-1.592888	0.539422
H	3.356670	0.550814	-3.079808
H	2.632264	1.775070	-2.059258
H	2.340628	0.065128	-1.727389
H	5.121915	2.678208	-1.765142
H	5.792381	1.316644	-2.638864
H	6.291328	1.619247	-0.974263
H	-2.081352	0.885553	2.115218
H	-2.988000	-0.617910	2.199000
H	-1.637180	0.062223	-2.943660
H	-0.186554	0.212589	-1.957900
H	-0.964787	-1.347655	-2.114313
H	-3.328668	1.572142	-2.695040
H	-4.510265	2.113870	-1.513841
H	-4.522874	-0.623362	-2.925456
H	-6.912694	-0.532045	-2.511782
H	-6.710022	1.047878	-1.582697

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	1.427693
O1	C10	1.340261
O2	C10	1.203855
O3	C18	1.203635
C4	C8	1.509183
C4	C7	1.510408
C4	C6	1.521434
C4	C5	1.490462
C5	H23	1.087902
C5	C9	1.485988
C5	C6	1.514483
C6	H24	1.084008
C6	C10	1.476987
C7	H26	1.091984
C7	H27	1.089865
C7	H25	1.091101
C8	H30	1.091574
C8	H28	1.091699
C8	H29	1.087198
C9	C11	1.333731
C9	H31	1.086500
C11	C14	1.498828
C11	C13	1.498439
C12	C15	1.523184
C12	H32	1.093101
C12	C16	1.510175
C13	H35	1.087875
C13	H33	1.092509
C13	H34	1.093361
C14	H38	1.089186
C14	H36	1.092894
C14	H37	1.092785
C15	C18	1.518538
C15	H39	1.092095
C15	H40	1.090043
C16	C19	1.485752
C16	C17	1.339626
C17	C18	1.476336
C17	C20	1.494924
C19	H41	1.088248
C19	H43	1.091216
C19	H42	1.092536
C20	H44	1.093073
C20	C21	1.502564
C20	H45	1.091434
C21	C22	1.325066
C21	H46	1.086305
C22	H48	1.082538
C22	H47	1.081486

Total SCF energy

	Value	Units
Total Energy	-965.40486719	Eh
Nuclear Repulsion	1800.27266287	Eh
Electronic Energy	-2765.67753006	Eh
One Electron Energy	-4886.54933670	Eh
Two Electron Energy	2120.87180665	Eh
Potential Energy	-1926.44099896	Eh
Kinetic Energy	961.03613178	Eh
Virial Ratio	2.00454586
Dispersion correction	-0.023340261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.42091	-18.00643	1.41449
y	1.73437	-1.60106	0.13332
z	-5.61612	5.16568	-0.45044
μ [Debye]			3.78842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40486719	Eh
Final Single Point Energy	-965.42820745
Nuclear Repulsion	1800.27266287	Eh
Dispersion correction	-0.023340261	Eh

Report data

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