Bioallethrin_CONF21_gas

Title:	Bioallethrin_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453884
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_CONF21_gas
O	-0.578042	0.283612	0.867907
O	0.438372	-1.708772	1.026973
O	-5.019561	1.402063	1.207153
C	2.968210	0.071081	1.534700
C	2.954717	-0.400691	0.113562
C	1.728820	0.274720	0.678238
C	3.741989	1.323972	1.868016
C	2.984798	-0.951406	2.643253
C	3.734671	0.274253	-0.953296
C	0.496363	-0.515791	0.879266
C	4.945088	-0.102219	-1.367292
C	-1.870643	-0.292774	1.065665
C	5.689051	-1.264939	-0.784360
C	5.654872	0.626058	-2.467970
C	-2.770263	0.695173	1.797774
C	-2.561823	-0.544032	-0.253751
C	-3.772619	0.028138	-0.299296
C	-4.014685	0.796807	0.934492
C	-1.917639	-1.368528	-1.307343
C	-4.774336	-0.013666	-1.409845
C	-4.438899	0.975151	-2.486174
C	-4.219968	0.664119	-3.756284
H	2.843264	-1.475851	0.004057
H	1.554181	1.299579	0.367775
H	4.794879	1.087523	2.030868
H	3.697673	2.068222	1.074203
H	3.357090	1.782216	2.780561
H	2.514119	-0.557406	3.546008
H	2.478310	-1.875462	2.377524
H	4.018287	-1.196529	2.895271
H	3.272930	1.133507	-1.431345
H	-1.767584	-1.233531	1.612952
H	5.168806	-1.729245	0.051171
H	6.673609	-0.952216	-0.427937
H	5.864516	-2.034144	-1.540905
H	5.069277	1.461078	-2.850293
H	5.873280	-0.041626	-3.305006
H	6.615089	1.017966	-2.123452
H	-2.299036	1.677106	1.871264
H	-3.025225	0.382969	2.810736
H	-1.566488	-2.318332	-0.902184
H	-2.591019	-1.563598	-2.138976
H	-1.041629	-0.857171	-1.713356
H	-5.758682	0.220298	-0.995016
H	-4.837901	-1.018155	-1.833830
H	-4.374502	2.011814	-2.170573
H	-3.982197	1.419816	-4.492206
H	-4.279893	-0.357108	-4.112857

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	1.339224
O1	C12	1.429037
O2	C10	1.203488
O3	C18	1.204348
C4	C6	1.520225
C4	C7	1.509824
C4	C5	1.497459
C4	C8	1.508192
C5	H23	1.086454
C5	C6	1.509259
C5	C9	1.483935
C6	H24	1.084999
C6	C10	1.477928
C7	H26	1.089041
C7	H25	1.091332
C7	H27	1.091271
C8	H30	1.091649
C8	H28	1.091669
C8	H29	1.086748
C9	H31	1.086302
C9	C11	1.333504
C11	C13	1.498402
C11	C14	1.498557
C12	H32	1.093237
C12	C16	1.510536
C12	C15	1.523594
C13	H33	1.088277
C13	H34	1.092789
C13	H35	1.093080
C14	H37	1.092764
C14	H36	1.089197
C14	H38	1.092841
C15	H40	1.090215
C15	H39	1.091626
C15	C18	1.517950
C16	C17	1.339955
C16	C19	1.484865
C17	C18	1.473662
C17	C20	1.496163
C19	H41	1.090683
C19	H42	1.087707
C19	H43	1.092578
C20	H45	1.092155
C20	C21	1.499587
C20	H44	1.093508
C21	H46	1.085551
C21	C22	1.325840
C22	H47	1.081293
C22	H48	1.083347

Total SCF energy

	Value	Units
Total Energy	-965.40644759	Eh
Nuclear Repulsion	1777.93741944	Eh
Electronic Energy	-2743.34386703	Eh
One Electron Energy	-4841.88888004	Eh
Two Electron Energy	2098.54501301	Eh
Potential Energy	-1926.45434267	Eh
Kinetic Energy	961.04789508	Eh
Virial Ratio	2.00453521
Dispersion correction	-0.022528041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.39068	-24.87425	1.51643
y	-1.64992	1.42409	-0.22583
z	-7.88009	7.42099	-0.45910
μ [Debye]			4.06793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40644759	Eh
Final Single Point Energy	-965.42897563
Nuclear Repulsion	1777.93741944	Eh
Dispersion correction	-0.022528041	Eh

Report data

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