Allethrin_CONF172_gas

Title:	Allethrin_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453254
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_CONF172_gas
O	0.105566	0.319038	-0.255797
O	-0.829922	-0.546486	1.589530
O	4.252805	2.189450	-0.892669
C	-2.810086	-1.741281	-0.557231
C	-3.442444	-0.626446	0.202123
C	-2.084746	-0.409040	-0.439943
C	-2.319607	-2.951298	0.200649
C	-3.320729	-2.076123	-1.938601
C	-4.634470	0.110499	-0.285129
C	-0.901921	-0.238958	0.427174
C	-5.017554	1.310805	0.153010
C	1.327508	0.606819	0.426032
C	-6.262662	1.968622	-0.358820
C	-4.255409	2.092141	1.178986
C	1.961795	1.864546	-0.153297
C	2.347629	-0.484294	0.199090
C	3.498825	0.001462	-0.284378
C	3.382081	1.457199	-0.499804
C	2.035369	-1.893526	0.551722
C	4.786397	-0.713223	-0.541402
C	5.640875	-0.704210	0.693824
C	6.741418	0.018638	0.841709
H	-3.382066	-0.739912	1.281160
H	-2.066152	0.181509	-1.348668
H	-3.125482	-3.682458	0.283573
H	-1.493766	-3.434649	-0.325950
H	-1.984513	-2.714258	1.207275
H	-4.184224	-2.741792	-1.878356
H	-3.620376	-1.193002	-2.502357
H	-2.549756	-2.587776	-2.516817
H	-5.250568	-0.383450	-1.030409
H	1.129343	0.707207	1.496465
H	-6.039380	2.939235	-0.808233
H	-6.769756	1.360663	-1.106850
H	-6.968458	2.157772	0.453741
H	-3.345442	1.594660	1.507683
H	-3.975864	3.072706	0.786073
H	-4.872834	2.278076	2.061199
H	1.959115	2.708467	0.536992
H	1.445180	2.186076	-1.059646
H	1.219882	-2.279183	-0.064123
H	1.702676	-1.969289	1.587925
H	2.892404	-2.550165	0.415056
H	4.594473	-1.741884	-0.857036
H	5.313515	-0.220158	-1.359907
H	5.289155	-1.318494	1.517591
H	7.309274	0.001888	1.761773
H	7.109579	0.659368	0.050588

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	1.338969
O1	C12	1.428584
O2	C10	1.204504
O3	C18	1.203617
C4	C6	1.521427
C4	C8	1.510317
C4	C7	1.509666
C4	C5	1.489749
C5	H23	1.086665
C5	C6	1.517517
C5	C9	1.483721
C6	C10	1.476447
C6	H24	1.083917
C7	H26	1.092222
C7	H25	1.091286
C7	H27	1.087093
C8	H29	1.089730
C8	H28	1.091956
C8	H30	1.091110
C9	H31	1.085820
C9	C11	1.333962
C11	C14	1.497991
C11	C13	1.498328
C12	H32	1.093240
C12	C15	1.523095
C12	C16	1.510853
C13	H33	1.092665
C13	H34	1.089177
C13	H35	1.092786
C14	H37	1.092719
C14	H36	1.087920
C14	H38	1.092742
C15	C18	1.517633
C15	H40	1.091669
C15	H39	1.090279
C16	C17	1.339758
C16	C19	1.485864
C17	C18	1.476214
C17	C20	1.494884
C19	H43	1.088284
C19	H42	1.090936
C19	H41	1.092252
C20	H44	1.092979
C20	H45	1.091291
C20	C21	1.501998
C21	H46	1.086114
C21	C22	1.324981
C22	H48	1.082566
C22	H47	1.081323

Total SCF energy

	Value	Units
Total Energy	-965.40537371	Eh
Nuclear Repulsion	1786.91313200	Eh
Electronic Energy	-2752.31850572	Eh
One Electron Energy	-4859.87718939	Eh
Two Electron Energy	2107.55868367	Eh
Potential Energy	-1926.44836588	Eh
Kinetic Energy	961.04299217	Eh
Virial Ratio	2.00453922
Dispersion correction	-0.022803193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.12634	16.96804	-1.15829
y	-6.77505	6.02241	-0.75264
z	-0.30880	0.20304	-0.10576
μ [Debye]			3.52138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40537371	Eh
Final Single Point Energy	-965.42817691
Nuclear Repulsion	1786.913132	Eh
Dispersion correction	-0.022803193	Eh

Report data

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