Allethrin_CONF65_gas

Title:	Allethrin_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453294
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_CONF65_gas
O	0.427411	0.465175	-0.081644
O	-0.744285	0.174806	1.809409
O	4.559907	2.454338	-0.631467
C	-2.535769	-1.618377	-0.026996
C	-3.169390	-0.269479	0.124264
C	-1.718180	-0.370096	-0.306347
C	-2.287308	-2.437943	1.215691
C	-2.876369	-2.466745	-1.228977
C	-4.169191	0.264487	-0.817974
C	-0.662648	0.105031	0.610887
C	-5.303632	0.871869	-0.466602
C	1.558688	0.977702	0.623826
C	-6.255095	1.395246	-1.498360
C	-5.708483	1.072646	0.971064
C	2.201090	2.116411	-0.156851
C	2.634717	-0.074854	0.729634
C	3.816286	0.370030	0.281392
C	3.672273	1.746752	-0.231418
C	2.329254	-1.409738	1.304028
C	5.121955	-0.346641	0.252283
C	5.281391	-1.319113	-0.882213
C	4.366564	-1.638401	-1.786677
H	-3.292166	0.041747	1.156511
H	-1.515321	-0.179579	-1.354416
H	-1.425040	-3.095225	1.083383
H	-2.111679	-1.829253	2.098419
H	-3.153490	-3.071890	1.413096
H	-2.097680	-3.211203	-1.403536
H	-3.814860	-2.998959	-1.065273
H	-2.984003	-1.887090	-2.144545
H	-3.950780	0.159203	-1.876228
H	1.250076	1.293048	1.623870
H	-5.904198	1.210536	-2.513066
H	-7.240808	0.934731	-1.394345
H	-6.401412	2.472416	-1.384788
H	-6.647978	1.619321	1.045033
H	-5.847687	0.122632	1.489823
H	-4.962896	1.639315	1.531615
H	2.064269	3.095281	0.302558
H	1.795628	2.173430	-1.169249
H	3.226086	-2.011394	1.437538
H	1.659247	-1.966408	0.644677
H	1.818448	-1.315052	2.263736
H	5.927282	0.391245	0.193627
H	5.282389	-0.881078	1.194733
H	6.257916	-1.790243	-0.937611
H	4.585481	-2.351295	-2.569676
H	3.377657	-1.198166	-1.792850

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	1.428342
O1	C10	1.340721
O2	C10	1.203324
O3	C18	1.203583
C4	C7	1.509203
C4	C5	1.497959
C4	C8	1.510131
C4	C6	1.518122
C5	H23	1.085113
C5	C6	1.517089
C5	C9	1.473952
C6	H24	1.084388
C6	C10	1.476893
C7	H26	1.086535
C7	H25	1.092260
C7	H27	1.091388
C8	H28	1.091350
C8	H30	1.088967
C8	H29	1.091245
C9	C11	1.333916
C9	H31	1.085675
C11	C14	1.507017
C11	C13	1.497909
C12	C16	1.508943
C12	H32	1.093056
C12	C15	1.522759
C13	H33	1.089438
C13	H35	1.092979
C13	H34	1.092942
C14	H38	1.091435
C14	H36	1.089484
C14	H37	1.091336
C15	C18	1.518745
C15	H40	1.092062
C15	H39	1.089937
C16	C17	1.339757
C16	C19	1.484975
C17	C18	1.476170
C17	C20	1.489710
C19	H41	1.088174
C19	H43	1.091296
C19	H42	1.092490
C20	H45	1.095251
C20	C21	1.502732
C20	H44	1.093832
C21	H46	1.085649
C21	C22	1.325484
C22	H47	1.081309
C22	H48	1.082489

Total SCF energy

	Value	Units
Total Energy	-965.40556311	Eh
Nuclear Repulsion	1788.30318903	Eh
Electronic Energy	-2753.70875215	Eh
One Electron Energy	-4862.60404709	Eh
Two Electron Energy	2108.89529494	Eh
Potential Energy	-1926.44614084	Eh
Kinetic Energy	961.04057772	Eh
Virial Ratio	2.00454194
Dispersion correction	-0.022642089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.47967	21.36977	-1.10990
y	-11.83643	10.82097	-1.01546
z	-1.97193	2.04270	0.07078
μ [Debye]			3.82797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40556311	Eh
Final Single Point Energy	-965.4282052
Nuclear Repulsion	1788.30318903	Eh
Dispersion correction	-0.022642089	Eh

Report data

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