Bioallethrin_S_CONF189_gas

Title:	Bioallethrin_S_CONF189_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454117
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_S_CONF189_gas
O	-0.506857	0.155098	-0.209187
O	0.627737	-0.758298	-1.902606
O	-4.631265	-1.928600	-0.524630
C	2.798318	-1.248925	0.299904
C	3.154638	-0.037056	-0.502295
C	1.776136	-0.139033	0.103608
C	2.648764	-2.576167	-0.401212
C	3.362154	-1.372399	1.694727
C	4.101120	0.996402	-0.009281
C	0.611546	-0.297114	-0.791573
C	5.426084	0.936278	-0.146316
C	-1.706285	0.078927	-0.977931
C	6.315215	2.035156	0.350041
C	6.130725	-0.211786	-0.802120
C	-2.331178	-1.311552	-1.014037
C	-2.737008	0.955157	-0.316114
C	-3.894561	0.309829	-0.124466
C	-3.760243	-1.097349	-0.549031
C	-2.423406	2.370077	0.005961
C	-5.165937	0.845938	0.454770
C	-5.102796	0.914388	1.951482
C	-5.245496	2.023053	2.664319
H	3.164803	-0.201838	-1.576789
H	1.585944	0.464701	0.984584
H	3.616361	-3.081645	-0.431077
H	1.958589	-3.228017	0.138122
H	2.291319	-2.480911	-1.423195
H	2.746549	-2.038341	2.301654
H	4.370645	-1.789236	1.660405
H	3.426578	-0.413205	2.206665
H	3.671411	1.865859	0.480026
H	-1.505693	0.446843	-1.989826
H	6.901107	2.465115	-0.466116
H	5.749754	2.841200	0.816141
H	7.032859	1.659200	1.083484
H	5.452370	-1.001068	-1.120480
H	6.689182	0.125228	-1.679009
H	6.862290	-0.654386	-0.121554
H	-1.828207	-1.991220	-0.322583
H	-2.299834	-1.776912	-1.998508
H	-1.990554	2.881186	-0.856421
H	-1.684797	2.422937	0.807690
H	-3.303063	2.921377	0.330260
H	-5.387337	1.834639	0.045896
H	-5.985291	0.186649	0.155345
H	-4.918825	-0.027079	2.459420
H	-5.190453	2.014103	3.744129
H	-5.433447	2.982601	2.196980

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	1.426673
O1	C10	1.339587
O2	C10	1.203057
O3	C18	1.204264
C4	C8	1.509532
C4	C7	1.508477
C4	C6	1.521594
C4	C5	1.496367
C5	C9	1.485573
C5	H23	1.087103
C5	C6	1.509233
C6	H24	1.084798
C6	C10	1.477365
C7	H26	1.091848
C7	H25	1.092082
C7	H27	1.086872
C8	H30	1.089167
C8	H29	1.091781
C8	H28	1.091242
C9	H31	1.086290
C9	C11	1.333388
C11	C14	1.498215
C11	C13	1.498151
C12	H32	1.095231
C12	C15	1.524869
C12	C16	1.506045
C13	H34	1.089359
C13	H35	1.092838
C13	H33	1.092816
C14	H37	1.092880
C14	H38	1.092818
C14	H36	1.088340
C15	C18	1.518005
C15	H40	1.089369
C15	H39	1.092262
C16	C19	1.484613
C16	C17	1.339069
C17	C18	1.475956
C17	C20	1.496437
C19	H41	1.091923
C19	H43	1.087611
C19	H42	1.091378
C20	C21	1.499606
C20	H44	1.092577
C20	H45	1.093462
C21	C22	1.325759
C21	H46	1.085452
C22	H47	1.081249
C22	H48	1.083727

Total SCF energy

	Value	Units
Total Energy	-965.40658152	Eh
Nuclear Repulsion	1770.06297808	Eh
Electronic Energy	-2735.46955960	Eh
One Electron Energy	-4826.15764974	Eh
Two Electron Energy	2090.68809014	Eh
Potential Energy	-1926.45597417	Eh
Kinetic Energy	961.04939265	Eh
Virial Ratio	2.00453378
Dispersion correction	-0.022548497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.19130	-22.88932	1.30198
y	5.66215	-4.47203	1.19012
z	7.89602	-7.33693	0.55908
μ [Debye]			4.70343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40658152	Eh
Final Single Point Energy	-965.42913001
Nuclear Repulsion	1770.06297808	Eh
Dispersion correction	-0.022548497	Eh

Report data

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