Allethrin_CONF217_water

Title:	Allethrin_CONF217_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453420
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_CONF217_water
O	-0.005927	1.520108	-0.645518
O	0.209769	-0.704643	-0.525286
O	4.417758	0.023113	-1.178180
C	-2.595148	-0.630667	-1.968745
C	-2.768038	-0.916027	-0.519196
C	-1.932698	0.280169	-0.942165
C	-1.766985	-1.569015	-2.810644
C	-3.732917	0.000781	-2.734375
C	-4.051770	-0.702521	0.196988
C	-0.484867	0.272905	-0.691071
C	-4.153891	-0.375410	1.487933
C	1.382866	1.739703	-0.392529
C	-5.486890	-0.202866	2.148652
C	-2.969021	-0.146117	2.374368
C	2.341443	1.242924	-1.469378
C	1.882613	1.135189	0.896323
C	3.065605	0.522955	0.725782
C	3.417596	0.520751	-0.696458
C	1.116984	1.314471	2.152017
C	3.924737	-0.161659	1.739589
C	3.680779	-1.642632	1.711859
C	4.564074	-2.546086	1.305503
H	-2.169470	-1.747454	-0.153897
H	-2.401493	1.251179	-0.832066
H	-2.419115	-2.314126	-3.270093
H	-1.263088	-1.032952	-3.617050
H	-1.013950	-2.107627	-2.240098
H	-3.356359	0.516918	-3.618977
H	-4.436363	-0.762191	-3.073407
H	-4.287816	0.726704	-2.140439
H	-4.963927	-0.850881	-0.374233
H	1.441360	2.826377	-0.302867
H	-5.600998	-0.894486	2.987061
H	-5.589386	0.803082	2.563611
H	-6.313102	-0.369671	1.458019
H	-2.015853	-0.319932	1.877419
H	-2.966939	0.878613	2.755228
H	-3.012665	-0.797929	3.250485
H	2.777118	2.062295	-2.042841
H	1.874871	0.567426	-2.187777
H	1.703466	1.055902	3.031471
H	0.224119	0.683257	2.157252
H	0.772279	2.344864	2.253511
H	4.977196	0.047404	1.534732
H	3.708965	0.229026	2.736392
H	2.692546	-1.962443	2.029323
H	4.327601	-3.602374	1.296997
H	5.558863	-2.266434	0.978429

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	1.336777
O1	C12	1.428626
O2	C10	1.210621
O3	C18	1.216562
C4	C5	1.487452
C4	C7	1.508358
C4	C6	1.523919
C4	C8	1.509780
C5	C9	1.485420
C5	H23	1.087657
C5	C6	1.519072
C6	C10	1.469461
C6	H24	1.083859
C7	H26	1.091589
C7	H27	1.087514
C7	H25	1.091585
C8	H28	1.091198
C8	H30	1.089788
C8	H29	1.091744
C9	C11	1.335653
C9	H31	1.086432
C11	C14	1.497418
C11	C13	1.497734
C12	H32	1.091935
C12	C15	1.524881
C12	C16	1.508749
C13	H35	1.089690
C13	H34	1.092990
C13	H33	1.092835
C14	H37	1.093220
C14	H36	1.088898
C14	H38	1.092861
C15	H40	1.090910
C15	H39	1.090890
C15	C18	1.508988
C16	C17	1.342902
C16	C19	1.481586
C17	C18	1.465152
C17	C20	1.494861
C19	H41	1.088236
C19	H43	1.091253
C19	H42	1.093465
C20	H45	1.092158
C20	H44	1.092403
C20	C21	1.501188
C21	C22	1.327239
C21	H46	1.086125
C22	H47	1.082468
C22	H48	1.083876

Solvation input


CPCM Dielectric	-0.04005047Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41483238	Eh
Nuclear Repulsion	1846.95359820	Eh
Electronic Energy	-2812.36843058	Eh
One Electron Energy	-4980.80136016	Eh
Two Electron Energy	2168.43292958	Eh
Potential Energy	-1926.42231243	Eh
Kinetic Energy	961.00748005	Eh
Virial Ratio	2.00458618
Dispersion correction	-0.024351526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.11098	17.54158	-2.56940
y	-3.57742	5.41917	1.84176
z	6.60684	-5.42024	1.18660
μ [Debye]			8.58282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41483238	Eh
Final Single Point Energy	-965.4391839
CPCM Dielectric	-0.04005047	Eh
Nuclear Repulsion	1846.9535982	Eh
Dispersion correction	-0.024351526	Eh

Report data

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