Allethrin_CONF312_gas

Title:	Allethrin_CONF312_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453278
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_CONF312_gas
O	-0.008095	-0.088766	0.750876
O	-0.362090	-2.291184	0.970363
O	3.907063	2.317125	0.748822
C	-2.960345	-0.000275	1.810131
C	-2.791496	0.497327	0.412384
C	-2.233935	-0.858381	0.787764
C	-2.200830	0.679481	2.923808
C	-4.308974	-0.520719	2.247279
C	-3.932920	0.605130	-0.532929
C	-0.789338	-1.173247	0.853870
C	-3.861681	0.403171	-1.849256
C	1.407838	-0.242324	0.860138
C	-5.060818	0.571789	-2.731953
C	-2.599619	0.008930	-2.555075
C	2.014806	0.995992	1.506904
C	2.056660	-0.326723	-0.501482
C	3.028729	0.583985	-0.648974
C	3.116031	1.430656	0.555984
C	1.645654	-1.363944	-1.482612
C	3.948191	0.767866	-1.807347
C	5.091990	-0.204913	-1.863871
C	5.315305	-1.218287	-1.039327
H	-2.040465	1.275205	0.304546
H	-2.802769	-1.717422	0.450079
H	-1.256747	1.107541	2.594181
H	-2.800841	1.493160	3.335148
H	-1.990451	-0.017374	3.737174
H	-4.837865	-1.034347	1.444661
H	-4.197841	-1.225078	3.073142
H	-4.945082	0.296391	2.594166
H	-4.887289	0.907095	-0.110632
H	1.628456	-1.150099	1.428476
H	-4.886716	1.341720	-3.487749
H	-5.282159	-0.351085	-3.273964
H	-5.949846	0.851121	-2.167910
H	-2.325409	0.762100	-3.298329
H	-1.754897	-0.111994	-1.879815
H	-2.735153	-0.928764	-3.100007
H	2.412327	0.814777	2.505778
H	1.278475	1.797827	1.592512
H	2.299618	-1.381231	-2.351987
H	0.623931	-1.191367	-1.829733
H	1.653391	-2.354615	-1.026124
H	3.390734	0.707246	-2.747773
H	4.358585	1.781091	-1.775337
H	5.791954	-0.029260	-2.674747
H	6.174388	-1.861524	-1.169414
H	4.661652	-1.446059	-0.207255

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	1.340540
O1	C12	1.428420
O2	C10	1.202454
O3	C18	1.203638
C4	C8	1.510219
C4	C6	1.519622
C4	C7	1.509705
C4	C5	1.493256
C5	H23	1.086633
C5	C9	1.485963
C5	C6	1.513185
C6	C10	1.479990
C6	H24	1.084230
C7	H25	1.087742
C7	H26	1.091461
C7	H27	1.091527
C8	H28	1.089833
C8	H29	1.091110
C8	H30	1.092077
C9	C11	1.333634
C9	H31	1.086434
C11	C13	1.498504
C11	C14	1.498802
C12	H32	1.093497
C12	C16	1.510663
C12	C15	1.523202
C13	H33	1.092855
C13	H35	1.089285
C13	H34	1.092915
C14	H37	1.088188
C14	H38	1.092973
C14	H36	1.093107
C15	C18	1.518512
C15	H39	1.090234
C15	H40	1.091994
C16	C19	1.485722
C16	C17	1.340172
C17	C18	1.475262
C17	C20	1.490319
C19	H43	1.090812
C19	H41	1.088017
C19	H42	1.092792
C20	C21	1.502588
C20	H45	1.093651
C20	H44	1.094913
C21	H46	1.085506
C21	C22	1.325394
C22	H47	1.081064
C22	H48	1.082352

Total SCF energy

	Value	Units
Total Energy	-965.40199381	Eh
Nuclear Repulsion	1832.87426441	Eh
Electronic Energy	-2798.27625822	Eh
One Electron Energy	-4951.55997070	Eh
Two Electron Energy	2153.28371248	Eh
Potential Energy	-1926.43527981	Eh
Kinetic Energy	961.03328600	Eh
Virial Ratio	2.00454584
Dispersion correction	-0.024586176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.27803	16.09154	-1.18650
y	-1.96291	1.77141	-0.19150
z	-7.08100	6.47576	-0.60525
μ [Debye]			3.42036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40199381	Eh
Final Single Point Energy	-965.42657998
Nuclear Repulsion	1832.87426441	Eh
Dispersion correction	-0.024586176	Eh

Report data

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