Allethrin_CONF69_gas

Title:	Allethrin_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453296
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_CONF69_gas
O	0.515685	0.798668	-0.070518
O	-0.610682	0.606071	1.859579
O	4.851884	2.118669	-0.850089
C	-2.477381	-1.151122	0.038082
C	-3.103983	0.181663	0.306627
C	-1.693863	0.128864	-0.217973
C	-2.131299	-2.045858	1.202359
C	-2.891573	-1.914102	-1.196658
C	-4.180424	0.747715	-0.547038
C	-0.574831	0.530950	0.659148
C	-5.461699	0.383147	-0.492706
C	1.717270	1.188730	0.596984
C	-6.493926	1.019022	-1.372677
C	-5.974432	-0.670028	0.441204
C	2.494950	2.173374	-0.265798
C	2.639917	0.004599	0.762199
C	3.855250	0.241790	0.250682
C	3.890369	1.583266	-0.363084
C	2.177765	-1.231773	1.443751
C	5.039220	-0.661667	0.232262
C	5.010318	-1.704634	-0.848980
C	4.025678	-1.927478	-1.707985
H	-3.161030	0.442098	1.360915
H	-1.552054	0.369471	-1.266340
H	-1.883123	-1.493484	2.105063
H	-2.981136	-2.692486	1.431111
H	-1.287510	-2.695977	0.960350
H	-2.102025	-2.602017	-1.504231
H	-3.788332	-2.504729	-0.998725
H	-3.114426	-1.258618	-2.037153
H	-3.893046	1.527312	-1.246647
H	1.469926	1.608515	1.575560
H	-6.064007	1.775982	-2.027284
H	-6.988429	0.272537	-1.999240
H	-7.277934	1.494715	-0.778377
H	-6.469326	-1.471769	-0.112558
H	-5.189420	-1.117132	1.047942
H	-6.724540	-0.254322	1.118613
H	2.525289	3.183285	0.143403
H	2.064608	2.242414	-1.266886
H	2.990699	-1.938427	1.598277
H	1.416656	-1.739176	0.846306
H	1.718400	-1.001399	2.405839
H	5.942802	-0.057819	0.108649
H	5.151143	-1.162884	1.199573
H	5.902739	-2.319905	-0.907251
H	4.106624	-2.705731	-2.454133
H	3.111798	-1.347252	-1.709199

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	1.428816
O1	C10	1.339145
O2	C10	1.203313
O3	C18	1.203471
C4	C8	1.509396
C4	C7	1.508597
C4	C5	1.497018
C4	C6	1.522442
C5	H23	1.087476
C5	C6	1.505467
C5	C9	1.485895
C6	H24	1.084931
C6	C10	1.477581
C7	H25	1.087006
C7	H27	1.092338
C7	H26	1.092098
C8	H28	1.091428
C8	H29	1.091877
C8	H30	1.088924
C9	C11	1.333239
C9	H31	1.086191
C11	C13	1.498058
C11	C14	1.498086
C12	C16	1.510212
C12	H32	1.093165
C12	C15	1.522729
C13	H35	1.092769
C13	H33	1.089187
C13	H34	1.092865
C14	H38	1.092866
C14	H37	1.088245
C14	H36	1.092868
C15	H39	1.090085
C15	C18	1.518185
C15	H40	1.091851
C16	C17	1.339755
C16	C19	1.485501
C17	C18	1.475635
C17	C20	1.489416
C19	H41	1.088164
C19	H43	1.090734
C19	H42	1.092559
C20	H44	1.093788
C20	H45	1.095188
C20	C21	1.502564
C21	H46	1.085527
C21	C22	1.325543
C22	H47	1.081188
C22	H48	1.082516

Total SCF energy

	Value	Units
Total Energy	-965.40573893	Eh
Nuclear Repulsion	1799.74023146	Eh
Electronic Energy	-2765.14597039	Eh
One Electron Energy	-4885.46049002	Eh
Two Electron Energy	2120.31451963	Eh
Potential Energy	-1926.45588705	Eh
Kinetic Energy	961.05014812	Eh
Virial Ratio	2.00453212
Dispersion correction	-0.024041654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.40805	23.13150	-1.27655
y	-14.70506	13.71639	-0.98868
z	-2.21385	2.30980	0.09595
μ [Debye]			4.11133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40573893	Eh
Final Single Point Energy	-965.42978058
Nuclear Repulsion	1799.74023146	Eh
Dispersion correction	-0.024041654	Eh

Report data

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