Allethrin_RR_CONF189_water

Title:	Allethrin_RR_CONF189_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453579
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_RR_CONF189_water
O	-0.052137	0.464984	-0.951283
O	0.400487	2.595822	-1.473516
O	-3.946372	-1.914892	-1.676697
C	3.015897	0.143537	-1.380907
C	2.615228	0.011294	0.059006
C	2.165770	1.222702	-0.729482
C	4.430340	0.543717	-1.722273
C	2.418950	-0.810177	-2.386584
C	3.571015	0.214945	1.169433
C	0.764851	1.505262	-1.091111
C	3.887679	-0.676579	2.113403
C	-1.438352	0.583952	-1.294806
C	4.859702	-0.330080	3.200758
C	3.332790	-2.065929	2.190070
C	-1.912062	-0.647758	-2.047308
C	-2.271088	0.629990	-0.039457
C	-3.234956	-0.313513	-0.047412
C	-3.149052	-1.078521	-1.301194
C	-2.011049	1.670803	0.982728
C	-4.282859	-0.592299	0.925274
C	-4.166404	-0.475865	2.250172
C	-5.260661	-0.769749	3.215879
H	1.846458	-0.733274	0.233940
H	2.707571	2.140313	-0.525542
H	4.840268	1.280574	-1.032772
H	5.086670	-0.328603	-1.705566
H	4.474642	0.970644	-2.725849
H	3.087140	-1.663207	-2.518068
H	1.450081	-1.204456	-2.087420
H	2.304698	-0.332085	-3.361444
H	4.051077	1.188632	1.212346
H	-1.600520	1.492857	-1.877257
H	4.400848	-0.443266	4.186425
H	5.722275	-1.001162	3.184302
H	5.225907	0.692829	3.116053
H	2.668850	-2.320199	1.366314
H	4.143732	-2.798324	2.197054
H	2.781725	-2.211902	3.122591
H	-1.174839	-1.453329	-2.002410
H	-2.126125	-0.456631	-3.098712
H	-1.197440	1.370821	1.647842
H	-2.886590	1.854994	1.603985
H	-1.710977	2.608717	0.514580
H	-5.223017	-0.952419	0.516091
H	-3.218035	-0.171961	2.682295
H	-6.177788	-1.077065	2.714169
H	-4.966798	-1.561073	3.908886
H	-5.483900	0.106386	3.828642

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	1.330113
O1	C12	1.433092
O2	C10	1.211741
O3	C18	1.215005
C4	C6	1.520417
C4	C7	1.509080
C4	C5	1.500458
C4	C8	1.509073
C5	C6	1.513683
C5	C9	1.479206
C5	H23	1.084431
C6	H24	1.084965
C6	C10	1.474174
C7	H27	1.091510
C7	H25	1.089225
C7	H26	1.091783
C8	H29	1.087962
C8	H28	1.091525
C8	H30	1.091777
C9	H31	1.086447
C9	C11	1.336477
C11	C13	1.499077
C11	C14	1.498023
C12	C16	1.507140
C12	H32	1.091630
C12	C15	1.519135
C13	H35	1.089782
C13	H33	1.093114
C13	H34	1.093002
C14	H37	1.092739
C14	H38	1.092967
C14	H36	1.088138
C15	H40	1.089864
C15	H39	1.092913
C15	C18	1.507444
C16	C19	1.481814
C16	C17	1.348815
C17	C18	1.471253
C17	C20	1.456688
C19	H43	1.090362
C19	H41	1.092852
C19	H42	1.089247
C20	H44	1.086745
C20	C21	1.335093
C21	H45	1.085584
C21	C22	1.488743
C22	H47	1.092157
C22	H46	1.089623
C22	H48	1.092212

Solvation input


CPCM Dielectric	-0.03604804Eh
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	-965.42282482	Eh
Nuclear Repulsion	1797.17109988	Eh
Electronic Energy	-2762.59392470	Eh
One Electron Energy	-4880.21184202	Eh
Two Electron Energy	2117.61791732	Eh
Potential Energy	-1926.42819652	Eh
Kinetic Energy	961.00537170	Eh
Virial Ratio	2.00459670
Dispersion correction	-0.022108381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.66078	-16.06890	1.59188
y	-4.55207	4.63627	0.08421
z	14.23228	-12.71501	1.51726
μ [Debye]			5.59384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42282482	Eh
Final Single Point Energy	-965.4449332
CPCM Dielectric	-0.03604804	Eh
Nuclear Repulsion	1797.17109988	Eh
Dispersion correction	-0.022108381	Eh

Report data

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