Bioallethrin_S_CONF187_gas

Title:	Bioallethrin_S_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454115
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_CONF187_gas
O	-0.448024	-0.041820	-0.746686
O	0.525511	1.794953	0.095560
O	-4.932468	-0.956107	-1.348768
C	3.043382	0.649306	-1.380045
C	3.116523	0.310997	0.076710
C	1.864177	-0.023424	-0.695543
C	2.972094	2.099406	-1.791462
C	3.802860	-0.213045	-2.358133
C	3.964909	-0.790207	0.601982
C	0.610983	0.700683	-0.397627
C	5.264914	-0.681439	0.878118
C	-1.761287	0.478362	-0.533353
C	6.045385	-1.832024	1.436970
C	6.042909	0.581608	0.670321
C	-2.703341	-0.022639	-1.620319
C	-2.347135	-0.042545	0.758719
C	-3.545872	-0.609817	0.568649
C	-3.894724	-0.584520	-0.865131
C	-1.627398	0.148379	2.044594
C	-4.501565	-1.158155	1.578407
C	-5.453744	-0.091097	2.038581
C	-6.735562	-0.033912	1.708640
H	3.001664	1.166918	0.737264
H	1.722643	-1.066663	-0.957239
H	2.509217	2.731386	-1.038116
H	3.980718	2.476580	-1.971547
H	2.410249	2.216710	-2.720002
H	4.847609	0.099442	-2.410664
H	3.794233	-1.266231	-2.080735
H	3.377450	-0.124544	-3.359133
H	3.475714	-1.742372	0.786836
H	-1.719160	1.570469	-0.505060
H	5.431738	-2.723909	1.557326
H	6.887884	-2.087307	0.789601
H	6.468206	-1.582260	2.413322
H	6.422712	0.963935	1.621189
H	6.916772	0.398383	0.040454
H	5.454750	1.369939	0.204359
H	-2.238845	-0.824099	-2.198564
H	-3.010485	0.749966	-2.324984
H	-0.670084	-0.376584	2.040706
H	-2.201840	-0.217947	2.893130
H	-1.401882	1.202984	2.209627
H	-5.059351	-1.983006	1.131750
H	-3.956979	-1.565941	2.433715
H	-5.025043	0.689304	2.660397
H	-7.372164	0.768522	2.055518
H	-7.192393	-0.780012	1.071282

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	1.428552
O1	C10	1.339645
O2	C10	1.203314
O3	C18	1.203700
C4	C7	1.509018
C4	C5	1.497310
C4	C6	1.520406
C4	C8	1.509010
C5	H23	1.087256
C5	C6	1.508835
C5	C9	1.486042
C6	H24	1.084834
C6	C10	1.477694
C7	H26	1.091794
C7	H25	1.086823
C7	H27	1.091612
C8	H28	1.091745
C8	H29	1.089139
C8	H30	1.091241
C9	H31	1.086325
C9	C11	1.333452
C11	C13	1.498431
C11	C14	1.497913
C12	H32	1.093285
C12	C15	1.523142
C12	C16	1.511295
C13	H35	1.092897
C13	H34	1.092731
C13	H33	1.089269
C14	H37	1.092676
C14	H38	1.088355
C14	H36	1.092966
C15	H40	1.089866
C15	H39	1.091999
C15	C18	1.518359
C16	C17	1.339737
C16	C19	1.485916
C17	C18	1.475826
C17	C20	1.494535
C19	H43	1.091002
C19	H42	1.088206
C19	H41	1.091811
C20	H44	1.091333
C20	H45	1.092893
C20	C21	1.502337
C21	H46	1.086032
C21	C22	1.324835
C22	H47	1.081428
C22	H48	1.082398

Total SCF energy

	Value	Units
Total Energy	-965.40518166	Eh
Nuclear Repulsion	1771.09141256	Eh
Electronic Energy	-2736.49659422	Eh
One Electron Energy	-4828.27730684	Eh
Two Electron Energy	2091.78071262	Eh
Potential Energy	-1926.45041477	Eh
Kinetic Energy	961.04523311	Eh
Virial Ratio	2.00453667
Dispersion correction	-0.022775784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.17557	-23.57330	1.60227
y	0.11721	-0.21661	-0.09940
z	4.26844	-3.83137	0.43708
μ [Debye]			4.22901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40518166	Eh
Final Single Point Energy	-965.42795745
Nuclear Repulsion	1771.09141256	Eh
Dispersion correction	-0.022775784	Eh

Report data

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