Allethrin_CONF188_gas

Title:	Allethrin_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453256
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_CONF188_gas
O	0.228031	-0.050163	0.387850
O	-1.053747	0.267842	2.202824
O	4.049393	2.404933	-0.359243
C	-2.941505	-1.719378	0.637926
C	-3.452927	-0.322393	0.535757
C	-2.007244	-0.605382	0.189949
C	-2.789345	-2.346816	2.001651
C	-3.317097	-2.711740	-0.437200
C	-4.412839	0.082488	-0.524184
C	-0.932705	-0.085520	1.059897
C	-4.354106	1.205968	-1.240787
C	1.395796	0.453011	1.036214
C	-5.381135	1.518634	-2.286824
C	-3.284749	2.241137	-1.072400
C	1.840840	1.791599	0.457114
C	2.533262	-0.494246	0.751962
C	3.588101	0.131153	0.214988
C	3.283574	1.565369	0.036543
C	2.390906	-1.933972	1.088971
C	4.900494	-0.428870	-0.226332
C	4.848473	-0.776210	-1.686847
C	5.462348	-0.095659	-2.643928
H	-3.578844	0.177508	1.493743
H	-1.759614	-0.616945	-0.865440
H	-3.715644	-2.856431	2.274751
H	-1.992272	-3.093714	2.001840
H	-2.569537	-1.620026	2.780205
H	-3.394676	-2.250327	-1.421907
H	-2.574783	-3.509215	-0.500875
H	-4.280040	-3.176224	-0.213234
H	-5.242099	-0.596461	-0.703269
H	1.214631	0.517394	2.112244
H	-6.129082	0.731914	-2.377419
H	-5.900976	2.452783	-2.060916
H	-4.913660	1.653027	-3.265557
H	-3.729714	3.219728	-0.876910
H	-2.601815	2.021278	-0.255723
H	-2.697117	2.347239	-1.988109
H	1.764129	2.619196	1.162583
H	1.248329	2.057697	-0.420856
H	3.330489	-2.475087	0.992788
H	1.660238	-2.411615	0.433444
H	2.026101	-2.060659	2.110523
H	5.683788	0.310755	-0.049514
H	5.155134	-1.315389	0.360490
H	4.230011	-1.629410	-1.948698
H	5.373009	-0.377719	-3.683996
H	6.066957	0.774598	-2.423648

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	1.341717
O1	C12	1.427317
O2	C10	1.202413
O3	C18	1.203326
C4	C5	1.491160
C4	C6	1.521353
C4	C7	1.508833
C4	C8	1.510545
C5	H23	1.087885
C5	C9	1.486215
C5	C6	1.513164
C6	H24	1.084113
C6	C10	1.477058
C7	H27	1.087513
C7	H26	1.092329
C7	H25	1.091934
C8	H29	1.091353
C8	H28	1.090215
C8	H30	1.092321
C9	C11	1.333858
C9	H31	1.086607
C11	C14	1.497816
C11	C13	1.498914
C12	C15	1.524873
C12	H32	1.093072
C12	C16	1.507290
C13	H35	1.092938
C13	H34	1.092659
C13	H33	1.089294
C14	H37	1.087059
C14	H36	1.092635
C14	H38	1.093203
C15	H39	1.090178
C15	H40	1.092112
C15	C18	1.519718
C16	C19	1.485480
C16	C17	1.338712
C17	C18	1.477009
C17	C20	1.493574
C19	H41	1.088519
C19	H43	1.092108
C19	H42	1.091666
C20	H45	1.093214
C20	C21	1.502150
C20	H44	1.091723
C21	H46	1.085823
C21	C22	1.325140
C22	H47	1.081333
C22	H48	1.082323

Total SCF energy

	Value	Units
Total Energy	-965.40477589	Eh
Nuclear Repulsion	1795.80974522	Eh
Electronic Energy	-2761.21452110	Eh
One Electron Energy	-4877.67466638	Eh
Two Electron Energy	2116.46014528	Eh
Potential Energy	-1926.44957295	Eh
Kinetic Energy	961.04479707	Eh
Virial Ratio	2.00453671
Dispersion correction	-0.022710343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.41201	15.57429	-0.83772
y	-8.69686	7.50326	-1.19360
z	-7.08909	6.86085	-0.22824
μ [Debye]			3.75168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40477589	Eh
Final Single Point Energy	-965.42748623
Nuclear Repulsion	1795.80974522	Eh
Dispersion correction	-0.022710343	Eh

Report data

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