Bioallethrin_CONF298_gas

Title:	Bioallethrin_CONF298_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453895
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_CONF298_gas
O	-0.222123	0.391091	0.885822
O	0.122195	-0.432375	2.941366
O	-3.825085	2.383274	-1.076543
C	2.182122	-1.415138	0.161076
C	2.528651	0.045161	0.136538
C	1.883140	-0.543498	1.367875
C	3.289671	-2.425336	0.341474
C	1.079061	-1.912015	-0.741383
C	3.924081	0.534728	0.202928
C	0.518714	-0.201699	1.830219
C	4.582412	1.143597	-0.785211
C	-1.568857	0.765158	1.184853
C	4.004645	1.401839	-2.143734
C	5.988787	1.627769	-0.597585
C	-1.931995	2.022089	0.404509
C	-2.530991	-0.290822	0.694788
C	-3.426067	0.207511	-0.168341
C	-3.167200	1.642356	-0.393652
C	-2.434030	-1.693330	1.173352
C	-4.532904	-0.507889	-0.861427
C	-4.109700	-1.294412	-2.069742
C	-2.873485	-1.447944	-2.522705
H	1.861108	0.644666	-0.472391
H	2.539167	-0.722112	2.213271
H	4.067253	-2.079671	1.021020
H	2.894251	-3.361723	0.738532
H	3.767178	-2.641890	-0.615707
H	1.503700	-2.230248	-1.695128
H	0.575352	-2.778602	-0.307094
H	0.326975	-1.156563	-0.956218
H	4.445546	0.389409	1.144707
H	-1.674809	0.903084	2.263780
H	3.000003	1.004669	-2.271418
H	4.633190	0.952911	-2.916587
H	3.972274	2.473338	-2.356438
H	6.055663	2.707059	-0.756186
H	6.664376	1.165379	-1.321413
H	6.367787	1.412986	0.400678
H	-1.130595	2.315576	-0.275950
H	-2.138171	2.880519	1.044446
H	-3.289186	-2.288331	0.858972
H	-1.540194	-2.176908	0.773318
H	-2.351752	-1.733239	2.259939
H	-5.287593	0.221733	-1.168995
H	-5.043091	-1.182465	-0.165850
H	-4.924643	-1.770522	-2.606025
H	-2.674620	-2.035899	-3.407906
H	-2.017200	-0.996192	-2.038176

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	1.338703
O1	C12	1.429349
O2	C10	1.202117
O3	C18	1.203375
C4	C6	1.518391
C4	C7	1.509870
C4	C5	1.501052
C4	C8	1.509325
C5	C6	1.509766
C5	H23	1.084350
C5	C9	1.480307
C6	C10	1.480624
C6	H24	1.084882
C7	H26	1.091253
C7	H25	1.088991
C7	H27	1.091377
C8	H28	1.091430
C8	H29	1.092384
C8	H30	1.087426
C9	H31	1.086274
C9	C11	1.334369
C11	C14	1.499172
C11	C13	1.498696
C12	C15	1.523378
C12	H32	1.092855
C12	C16	1.510285
C13	H34	1.092660
C13	H35	1.092887
C13	H33	1.087820
C14	H36	1.092929
C14	H38	1.089175
C14	H37	1.092773
C15	H40	1.090381
C15	H39	1.091513
C15	C18	1.518878
C16	C17	1.339585
C16	C19	1.485077
C17	C18	1.475316
C17	C20	1.489044
C19	H43	1.090428
C19	H42	1.092162
C19	H41	1.088188
C20	H45	1.095067
C20	C21	1.502580
C20	H44	1.093847
C21	C22	1.325509
C21	H46	1.085547
C22	H47	1.081119
C22	H48	1.082623

Total SCF energy

	Value	Units
Total Energy	-965.40305503	Eh
Nuclear Repulsion	1839.36994887	Eh
Electronic Energy	-2804.77300390	Eh
One Electron Energy	-4964.49930208	Eh
Two Electron Energy	2159.72629819	Eh
Potential Energy	-1926.45305923	Eh
Kinetic Energy	961.05000420	Eh
Virial Ratio	2.00452947
Dispersion correction	-0.024863351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.36068	-18.46808	0.89260
y	-9.35857	8.51636	-0.84221
z	-9.90351	9.66622	-0.23729
μ [Debye]			3.17710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40305503	Eh
Final Single Point Energy	-965.42791838
Nuclear Repulsion	1839.36994887	Eh
Dispersion correction	-0.024863351	Eh

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