Bioallethrin_CONF199_gas

Title:	Bioallethrin_CONF199_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453878
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_CONF199_gas
O	-0.387037	0.024675	0.993068
O	0.513727	-1.826624	0.103957
O	-4.869435	1.140488	1.311167
C	2.997480	-0.994401	1.825885
C	3.193444	-0.584789	0.403547
C	1.915901	-0.186328	1.130767
C	3.736711	-0.271797	2.927695
C	2.791600	-2.459437	2.128685
C	4.160319	0.441628	-0.033982
C	0.639950	-0.778695	0.682960
C	4.469423	0.731626	-1.300334
C	-1.709211	-0.385186	0.643495
C	3.843482	0.076519	-2.494182
C	5.500518	1.769905	-1.627230
C	-2.704936	0.100803	1.687705
C	-2.160341	0.255262	-0.647660
C	-3.348656	0.860594	-0.514973
C	-3.811193	0.759364	0.882520
C	-1.349267	0.124892	-1.884855
C	-4.162662	1.536198	-1.565601
C	-4.889117	0.614402	-2.503503
C	-4.841679	-0.709971	-2.514731
H	3.032487	-1.395569	-0.298811
H	1.843172	0.848226	1.445838
H	3.227259	-0.416837	3.881532
H	4.750694	-0.662358	3.031612
H	3.808975	0.802565	2.761582
H	2.172404	-2.591082	3.017940
H	2.323070	-3.000097	1.310719
H	3.757096	-2.927530	2.329016
H	4.668403	1.000096	0.745905
H	-1.734250	-1.473283	0.538130
H	4.593367	-0.456634	-3.084976
H	3.409443	0.831006	-3.155781
H	3.053226	-0.627727	-2.242145
H	5.920418	2.229833	-0.733484
H	5.077941	2.563755	-2.248075
H	6.325228	1.335896	-2.198476
H	-2.249083	0.848313	2.340661
H	-3.096296	-0.691874	2.325047
H	-1.853448	0.552398	-2.748747
H	-0.383405	0.622418	-1.772071
H	-1.135923	-0.923894	-2.096785
H	-3.531515	2.208312	-2.156666
H	-4.898839	2.181732	-1.078257
H	-5.512664	1.119395	-3.234871
H	-5.411216	-1.280667	-3.235165
H	-4.246847	-1.276110	-1.809786

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	1.427701
O1	C10	1.340251
O2	C10	1.203882
O3	C18	1.203690
C4	C7	1.510829
C4	C8	1.510101
C4	C5	1.493060
C4	C6	1.518547
C5	H23	1.084702
C5	C9	1.476418
C5	C6	1.523068
C6	H24	1.083910
C6	C10	1.476306
C7	H27	1.089527
C7	H25	1.091047
C7	H26	1.091558
C8	H28	1.091562
C8	H30	1.091525
C8	H29	1.086693
C9	C11	1.335399
C9	H31	1.085477
C11	C13	1.498746
C11	C14	1.499347
C12	C16	1.510223
C12	H32	1.093473
C12	C15	1.522507
C13	H34	1.093322
C13	H35	1.088113
C13	H33	1.093443
C14	H37	1.092803
C14	H38	1.093084
C14	H36	1.089326
C15	H40	1.089818
C15	C18	1.518496
C15	H39	1.092211
C16	C17	1.340196
C16	C19	1.485089
C17	C20	1.490928
C17	C18	1.475525
C19	H43	1.091046
C19	H42	1.092310
C19	H41	1.087782
C20	H45	1.093698
C20	H44	1.095190
C20	C21	1.502366
C21	H46	1.085692
C21	C22	1.325270
C22	H48	1.082260
C22	H47	1.081245

Total SCF energy

	Value	Units
Total Energy	-965.40592248	Eh
Nuclear Repulsion	1794.64519251	Eh
Electronic Energy	-2760.05111499	Eh
One Electron Energy	-4875.27779376	Eh
Two Electron Energy	2115.22667877	Eh
Potential Energy	-1926.43947839	Eh
Kinetic Energy	961.03355591	Eh
Virial Ratio	2.00454965
Dispersion correction	-0.022624631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.39935	-20.93006	1.46930
y	-0.52537	0.72605	0.20068
z	-7.55305	7.06686	-0.48619
μ [Debye]			3.96674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40592248	Eh
Final Single Point Energy	-965.42854711
Nuclear Repulsion	1794.64519251	Eh
Dispersion correction	-0.022624631	Eh

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