Allethrin_RS_CONF122_gas

Title:	Allethrin_RS_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453623
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_CONF122_gas
O	-0.117717	0.674976	0.211798
O	1.304656	0.657377	-1.512862
O	-3.594047	-2.030397	-1.075127
C	3.486441	1.316281	0.621385
C	3.415565	-0.169500	0.549436
C	2.133356	0.642964	0.739968
C	3.846378	2.125417	-0.600117
C	4.009412	1.919663	1.904881
C	3.706464	-0.920400	-0.696600
C	1.114145	0.667466	-0.326703
C	3.192575	-2.107756	-1.015092
C	-1.217146	0.621057	-0.693146
C	2.183250	-2.822414	-0.170584
C	3.577236	-2.811018	-2.280751
C	-1.511186	-0.783778	-1.210807
C	-2.450673	1.023811	0.071662
C	-3.425585	0.110803	-0.026195
C	-2.950264	-1.048375	-0.806651
C	-2.488102	2.321117	0.792787
C	-4.799325	0.157643	0.565539
C	-4.777243	-0.114593	2.040164
C	-5.249875	0.706613	2.967754
H	3.709063	-0.686235	1.460247
H	1.713699	0.621737	1.739162
H	3.441313	3.135677	-0.518259
H	4.932374	2.213775	-0.673329
H	3.478533	1.697356	-1.527806
H	5.097813	1.998551	1.874373
H	3.607400	2.922208	2.061006
H	3.748167	1.317950	2.776601
H	4.415127	-0.467532	-1.382203
H	-1.042673	1.320702	-1.516824
H	2.549700	-3.807728	0.128194
H	1.265920	-2.996558	-0.739954
H	1.915163	-2.277048	0.732587
H	4.308186	-2.245731	-2.857199
H	2.702945	-2.972671	-2.915733
H	4.000860	-3.796744	-2.073611
H	-0.859546	-1.528309	-0.747951
H	-1.385741	-0.879180	-2.289309
H	-2.163519	3.136625	0.142508
H	-3.480927	2.553141	1.172110
H	-1.803325	2.304027	1.642949
H	-5.413505	-0.596516	0.065517
H	-5.268034	1.126137	0.373498
H	-4.333854	-1.059730	2.338672
H	-5.208755	0.458296	4.019372
H	-5.701222	1.658453	2.711851

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	1.424982
O1	C10	1.344442
O2	C10	1.201403
O3	C18	1.204534
C4	C5	1.489210
C4	C6	1.516000
C4	C7	1.508749
C4	C8	1.511599
C5	C6	1.529856
C5	H23	1.087535
C5	C9	1.483603
C6	H24	1.083952
C6	C10	1.475526
C7	H26	1.092041
C7	H25	1.091514
C7	H27	1.085888
C8	H30	1.090964
C8	H28	1.091683
C8	H29	1.091368
C9	C11	1.332416
C9	H31	1.085055
C11	C13	1.497554
C11	C14	1.498144
C12	H32	1.094710
C12	C16	1.506231
C12	C15	1.525776
C13	H33	1.092885
C13	H35	1.088583
C13	H34	1.093619
C14	H38	1.092712
C14	H37	1.092574
C14	H36	1.089096
C15	H40	1.089956
C15	C18	1.517992
C15	H39	1.092335
C16	C19	1.484731
C16	C17	1.339258
C17	C20	1.496497
C17	C18	1.476054
C19	H42	1.087852
C19	H43	1.091782
C19	H41	1.092369
C20	C21	1.499706
C20	H44	1.093616
C20	H45	1.092954
C21	H46	1.085811
C21	C22	1.325965
C22	H48	1.084066
C22	H47	1.081320

Total SCF energy

	Value	Units
Total Energy	-965.40251359	Eh
Nuclear Repulsion	1826.87505843	Eh
Electronic Energy	-2792.27757202	Eh
One Electron Energy	-4939.98764630	Eh
Two Electron Energy	2147.71007428	Eh
Potential Energy	-1926.44561724	Eh
Kinetic Energy	961.04310365	Eh
Virial Ratio	2.00453612
Dispersion correction	-0.023678159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.52082	-12.83756	0.68326
y	2.78094	-1.72071	1.06023
z	5.81867	-4.94477	0.87390
μ [Debye]			3.90034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40251359	Eh
Final Single Point Energy	-965.42619174
Nuclear Repulsion	1826.87505843	Eh
Dispersion correction	-0.023678159	Eh

Report data

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