Allethrin_CONF137_gas

Title:	Allethrin_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453247
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_CONF137_gas
O	0.151494	0.267360	0.092554
O	-0.893594	-0.083934	2.046435
O	4.218443	2.338449	-0.649584
C	-2.779931	-1.857232	0.278066
C	-3.416429	-0.530232	0.507790
C	-1.995277	-0.586863	-0.016337
C	-2.433097	-2.719498	1.466767
C	-3.181808	-2.656092	-0.939446
C	-4.511237	-0.024129	-0.359723
C	-0.887585	-0.124803	0.843220
C	-4.638109	1.230027	-0.795007
C	1.314124	0.790524	0.736209
C	-5.789435	1.641240	-1.662101
C	-3.665376	2.321041	-0.465737
C	1.890313	1.946583	-0.070579
C	2.412746	-0.244284	0.772441
C	3.559174	0.227892	0.265170
C	3.363024	1.608607	-0.220678
C	2.154852	-1.585035	1.358654
C	4.880181	-0.453574	0.114932
C	4.991976	-1.074936	-1.248227
C	5.774695	-0.623094	-2.217126
H	-3.478929	-0.241200	1.554617
H	-1.866909	-0.363539	-1.069252
H	-2.190467	-2.140578	2.353762
H	-3.281101	-3.362470	1.709904
H	-1.584317	-3.369680	1.244745
H	-2.382351	-3.340002	-1.229059
H	-4.068908	-3.257241	-0.729881
H	-3.405353	-2.023875	-1.798484
H	-5.277860	-0.743366	-0.634541
H	1.058634	1.093480	1.755046
H	-6.454834	0.808161	-1.884332
H	-6.380208	2.425875	-1.183366
H	-5.437329	2.053209	-2.611038
H	-4.185331	3.178370	-0.032045
H	-2.897462	2.011022	0.238602
H	-3.168465	2.685523	-1.368676
H	1.754707	2.920786	0.398871
H	1.434376	1.995147	-1.061699
H	1.690585	-1.498293	2.342344
H	3.065254	-2.173704	1.455544
H	1.460288	-2.151943	0.734204
H	5.678509	0.277679	0.254551
H	5.004952	-1.218325	0.885742
H	4.351143	-1.932342	-1.431387
H	5.802143	-1.097173	-3.188825
H	6.408502	0.243223	-2.076926

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	1.340513
O1	C12	1.428181
O2	C10	1.203924
O3	C18	1.203483
C4	C7	1.508909
C4	C5	1.489574
C4	C8	1.510635
C4	C6	1.521904
C5	C6	1.515780
C5	H23	1.087792
C5	C9	1.485706
C6	H24	1.083966
C6	C10	1.476252
C7	H25	1.086636
C7	H27	1.091997
C7	H26	1.091622
C8	H28	1.091210
C8	H30	1.089778
C8	H29	1.091899
C9	C11	1.333595
C9	H31	1.086525
C11	C14	1.498312
C11	C13	1.498833
C12	H32	1.093200
C12	C15	1.522949
C12	C16	1.509672
C13	H35	1.092785
C13	H34	1.092635
C13	H33	1.089111
C14	H37	1.087151
C14	H36	1.092454
C14	H38	1.093191
C15	C18	1.518432
C15	H40	1.092042
C15	H39	1.089882
C16	C19	1.485856
C16	C17	1.339616
C17	C18	1.476786
C17	C20	1.493997
C19	H43	1.092585
C19	H41	1.091198
C19	H42	1.088463
C20	C21	1.502262
C20	H45	1.092959
C20	H44	1.091582
C21	C22	1.324981
C21	H46	1.085983
C22	H47	1.081528
C22	H48	1.082531

Total SCF energy

	Value	Units
Total Energy	-965.40540880	Eh
Nuclear Repulsion	1798.42964313	Eh
Electronic Energy	-2763.83505193	Eh
One Electron Energy	-4882.90031992	Eh
Two Electron Energy	2119.06526799	Eh
Potential Energy	-1926.44953510	Eh
Kinetic Energy	961.04412630	Eh
Virial Ratio	2.00453807
Dispersion correction	-0.023070251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.29422	16.22483	-1.06940
y	-8.48913	7.61802	-0.87111
z	-4.90238	4.77624	-0.12613
μ [Debye]			3.52051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4054088	Eh
Final Single Point Energy	-965.42847905
Nuclear Repulsion	1798.42964313	Eh
Dispersion correction	-0.023070251	Eh

Report data

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