Allethrin_CONF11_gas

Title:	Allethrin_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453244
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_CONF11_gas
O	0.405923	0.764676	-0.134399
O	-0.742416	0.394734	1.757399
O	4.647664	2.275392	-0.898257
C	-2.366500	-1.445836	-0.227430
C	-3.153635	-0.219846	0.131592
C	-1.733874	-0.072643	-0.368809
C	-1.942673	-2.372898	0.885917
C	-2.654484	-2.176235	-1.517224
C	-4.270663	0.284590	-0.687762
C	-0.674876	0.380373	0.556247
C	-5.440634	0.753136	-0.246968
C	1.569755	1.191721	0.575564
C	-6.478677	1.247814	-1.210223
C	-5.841871	0.843733	1.194333
C	2.308783	2.247940	-0.236352
C	2.550251	0.050430	0.716161
C	3.753542	0.360513	0.215668
C	3.719476	1.707559	-0.382073
C	2.144203	-1.224014	1.361745
C	4.987698	-0.482903	0.171170
C	5.004901	-1.353854	-1.050166
C	5.045541	-2.678588	-1.030847
H	-3.245750	-0.061006	1.200087
H	-1.607449	0.265985	-1.391285
H	-1.791854	-1.860301	1.832867
H	-2.709660	-3.134320	1.039179
H	-1.015479	-2.891746	0.631484
H	-1.796178	-2.783935	-1.808468
H	-3.509826	-2.843415	-1.397473
H	-2.873662	-1.506822	-2.347612
H	-4.112757	0.279529	-1.762298
H	1.279390	1.560393	1.562863
H	-6.716663	2.298371	-1.025255
H	-6.156732	1.156425	-2.246765
H	-7.414205	0.693768	-1.099659
H	-6.761693	0.281272	1.371601
H	-5.090962	0.468677	1.885427
H	-6.055704	1.879680	1.468815
H	2.319791	3.229272	0.238833
H	1.861176	2.373844	-1.223866
H	2.992715	-1.884692	1.526491
H	1.432125	-1.761957	0.731326
H	1.645821	-1.041781	2.314257
H	5.858551	0.178289	0.156168
H	5.068626	-1.098372	1.069554
H	4.975447	-0.832431	-2.001590
H	5.053609	-3.258666	-1.943355
H	5.076697	-3.235994	-0.102221

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	1.428608
O1	C10	1.338957
O2	C10	1.203135
O3	C18	1.204331
C4	C5	1.500510
C4	C6	1.518507
C4	C8	1.509962
C4	C7	1.509508
C5	H23	1.084157
C5	C6	1.512545
C5	C9	1.474296
C6	H24	1.084486
C6	C10	1.477305
C7	H25	1.087298
C7	H27	1.092533
C7	H26	1.091568
C8	H30	1.088897
C8	H29	1.091366
C8	H28	1.091243
C9	C11	1.335165
C9	H31	1.086088
C11	C14	1.498849
C11	C13	1.500033
C12	C16	1.511187
C12	H32	1.093156
C12	C15	1.523473
C13	H34	1.089229
C13	H33	1.092941
C13	H35	1.092888
C14	H37	1.087264
C14	H38	1.092818
C14	H36	1.092638
C15	C18	1.517663
C15	H40	1.091507
C15	H39	1.090383
C16	C17	1.339610
C16	C19	1.485214
C17	C18	1.474106
C17	C20	1.495484
C19	H41	1.087938
C19	H43	1.090354
C19	H42	1.092642
C20	H45	1.091991
C20	C21	1.500171
C20	H44	1.093519
C21	C22	1.325498
C21	H46	1.085337
C22	H48	1.083521
C22	H47	1.081308

Total SCF energy

	Value	Units
Total Energy	-965.40695077	Eh
Nuclear Repulsion	1782.69070072	Eh
Electronic Energy	-2748.09765149	Eh
One Electron Energy	-4851.29613959	Eh
Two Electron Energy	2103.19848810	Eh
Potential Energy	-1926.45352047	Eh
Kinetic Energy	961.04656970	Eh
Virial Ratio	2.00453712
Dispersion correction	-0.022457000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.09538	20.88872	-1.20666
y	-13.10929	12.25907	-0.85022
z	-0.94226	1.04003	0.09776
μ [Debye]			3.76020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40695077	Eh
Final Single Point Energy	-965.42940777
Nuclear Repulsion	1782.69070072	Eh
Dispersion correction	-0.022457000	Eh

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