Allethrin_RS_CONF52_gas

Title:	Allethrin_RS_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453672
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_RS_CONF52_gas
O	-0.164463	0.357015	0.344298
O	1.073744	-1.382962	-0.341251
O	-4.521818	0.544432	1.776988
C	3.178786	0.751995	-1.145622
C	3.474435	0.411664	0.273523
C	2.049639	0.796410	-0.134524
C	3.230632	-0.303835	-2.221668
C	3.638730	2.106169	-1.635940
C	3.817979	-0.960071	0.717827
C	0.976379	-0.214520	-0.075742
C	3.720048	-1.399195	1.972394
C	-1.325116	-0.456743	0.514821
C	3.186954	-0.568433	3.099596
C	4.117658	-2.795320	2.341113
C	-2.143627	0.044228	1.698675
C	-2.246319	-0.330871	-0.675465
C	-3.485501	0.027157	-0.313315
C	-3.540954	0.250163	1.142364
C	-1.751284	-0.616974	-2.045438
C	-4.683215	0.242803	-1.183015
C	-4.719360	1.646335	-1.710734
C	-4.688206	1.971550	-2.995473
H	3.963078	1.200594	0.839464
H	1.729886	1.788741	0.161720
H	2.607097	-0.011201	-3.068492
H	4.254618	-0.398636	-2.588770
H	2.897304	-1.282921	-1.891440
H	3.010849	2.460703	-2.455200
H	3.610789	2.859144	-0.847206
H	4.665406	2.051753	-2.002459
H	4.189464	-1.644393	-0.036923
H	-1.021738	-1.499493	0.640280
H	2.922460	0.443625	2.799492
H	3.912104	-0.499696	3.914089
H	2.291137	-1.030488	3.522439
H	3.269703	-3.344806	2.757228
H	4.897077	-2.795446	3.107185
H	4.488422	-3.354705	1.483450
H	-1.757896	0.995050	2.071582
H	-2.160219	-0.648978	2.540141
H	-1.040194	0.149243	-2.362093
H	-1.222299	-1.570085	-2.079231
H	-2.556825	-0.633846	-2.776396
H	-5.581631	0.055736	-0.588404
H	-4.693752	-0.468229	-2.011705
H	-4.766869	2.429977	-0.961074
H	-4.712551	3.002865	-3.319686
H	-4.642972	1.220234	-3.774949

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	1.427724
O1	C10	1.343356
O2	C10	1.202178
O3	C18	1.204756
C4	C5	1.489029
C4	C6	1.516333
C4	C7	1.508423
C4	C8	1.511869
C5	H23	1.086955
C5	C6	1.531201
C5	C9	1.482257
C6	H24	1.083847
C6	C10	1.475575
C7	H26	1.091924
C7	H25	1.091578
C7	H27	1.085711
C8	H30	1.091495
C8	H28	1.091383
C8	H29	1.090804
C9	H31	1.084410
C9	C11	1.332801
C11	C14	1.497736
C11	C13	1.498312
C12	H32	1.093209
C12	C15	1.523956
C12	C16	1.510377
C13	H35	1.093060
C13	H34	1.092688
C13	H33	1.088247
C14	H36	1.092755
C14	H37	1.092868
C14	H38	1.089019
C15	H40	1.090355
C15	C18	1.518030
C15	H39	1.091747
C16	C17	1.339742
C16	C19	1.484500
C17	C20	1.495794
C17	C18	1.473706
C19	H42	1.090591
C19	H43	1.087879
C19	H41	1.092249
C20	H44	1.093484
C20	C21	1.499899
C20	H45	1.091973
C21	C22	1.325628
C21	H46	1.085515
C22	H48	1.083561
C22	H47	1.081350

Total SCF energy

	Value	Units
Total Energy	-965.40254617	Eh
Nuclear Repulsion	1817.61411388	Eh
Electronic Energy	-2783.01666005	Eh
One Electron Energy	-4921.40216269	Eh
Two Electron Energy	2138.38550265	Eh
Potential Energy	-1926.44887108	Eh
Kinetic Energy	961.04632491	Eh
Virial Ratio	2.00453279
Dispersion correction	-0.023185129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.78624	-16.59978	1.18646
y	-0.41938	0.54181	0.12243
z	-5.90276	5.31171	-0.59105
μ [Debye]			3.38357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40254617	Eh
Final Single Point Energy	-965.4257313
Nuclear Repulsion	1817.61411388	Eh
Dispersion correction	-0.023185129	Eh

Report data

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