Bioallethrin_CONF426_gas

Title:	Bioallethrin_CONF426_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453901
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_CONF426_gas
O	-0.325864	-0.157524	1.016352
O	0.184989	0.623146	3.044307
O	-3.922306	2.444490	-0.130170
C	2.568569	-1.348614	1.242369
C	2.426677	-0.279871	0.195460
C	1.956469	-0.010724	1.608670
C	3.926904	-1.639740	1.835161
C	1.709008	-2.584226	1.126868
C	3.577032	0.470642	-0.342814
C	0.536472	0.184468	1.982333
C	3.840671	0.722458	-1.627142
C	-1.717053	0.010205	1.297261
C	2.999805	0.266161	-2.780749
C	5.053246	1.514030	-2.019195
C	-2.183134	1.462138	1.255197
C	-2.465550	-0.674137	0.183431
C	-3.318031	0.151129	-0.436031
C	-3.246486	1.495623	0.171856
C	-2.217935	-2.106383	-0.122894
C	-4.212886	-0.153174	-1.586642
C	-3.515018	-0.245952	-2.914733
C	-2.217119	-0.101133	-3.142652
H	1.625011	-0.465935	-0.509264
H	2.599589	0.616512	2.216645
H	3.822429	-2.123667	2.807536
H	4.491858	-2.310845	1.186012
H	4.527498	-0.743342	1.981099
H	2.236431	-3.347417	0.551925
H	1.493367	-3.004546	2.111252
H	0.761414	-2.397026	0.627649
H	4.273059	0.863610	0.392430
H	-1.946656	-0.457577	2.260174
H	2.656310	1.120434	-3.369226
H	2.122622	-0.306017	-2.487237
H	3.587133	-0.359275	-3.457700
H	5.640654	1.822650	-1.155433
H	4.773540	2.414278	-2.572203
H	5.704848	0.934857	-2.678269
H	-1.374160	2.145835	0.991524
H	-2.586487	1.806497	2.207045
H	-2.157753	-2.701061	0.790377
H	-2.992715	-2.526675	-0.761394
H	-1.267266	-2.228671	-0.645920
H	-4.984400	0.619551	-1.651438
H	-4.751745	-1.090581	-1.410564
H	-4.172077	-0.448617	-3.754724
H	-1.817868	-0.181585	-4.144233
H	-1.507468	0.111887	-2.353188

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	1.429143
O1	C10	1.339291
O2	C10	1.201569
O3	C18	1.203454
C4	C5	1.502785
C4	C7	1.510374
C4	C8	1.509610
C4	C6	1.516177
C5	C9	1.475237
C5	C6	1.513505
C5	H23	1.083478
C6	H24	1.084740
C6	C10	1.481255
C7	H26	1.091306
C7	H25	1.091152
C7	H27	1.088825
C8	H30	1.087289
C8	H28	1.091419
C8	H29	1.091871
C9	C11	1.335071
C9	H31	1.086030
C11	C13	1.498690
C11	C14	1.500210
C12	C15	1.525487
C12	H32	1.094869
C12	C16	1.506383
C13	H33	1.092738
C13	H34	1.087652
C13	H35	1.092880
C14	H37	1.092932
C14	H38	1.092888
C14	H36	1.089210
C15	H39	1.091515
C15	H40	1.089629
C15	C18	1.518376
C16	C19	1.485421
C16	C17	1.338477
C17	C18	1.477264
C17	C20	1.489051
C19	H43	1.091917
C19	H41	1.091480
C19	H42	1.088399
C20	C21	1.503148
C20	H45	1.095493
C20	H44	1.093863
C21	C22	1.325693
C21	H46	1.085534
C22	H48	1.082698
C22	H47	1.081221

Total SCF energy

	Value	Units
Total Energy	-965.40327388	Eh
Nuclear Repulsion	1837.49262611	Eh
Electronic Energy	-2802.89590000	Eh
One Electron Energy	-4960.72456138	Eh
Two Electron Energy	2157.82866138	Eh
Potential Energy	-1926.44436670	Eh
Kinetic Energy	961.04109282	Eh
Virial Ratio	2.00453902
Dispersion correction	-0.023953809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.57746	-18.72484	0.85262
y	-11.42000	9.78350	-1.63650
z	-12.05827	11.38552	-0.67275
μ [Debye]			4.99234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40327388	Eh
Final Single Point Energy	-965.42722769
Nuclear Repulsion	1837.49262611	Eh
Dispersion correction	-0.023953809	Eh

Report data

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