Allethrin_RS_CONF54_gas

Title:	Allethrin_RS_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453674
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_CONF54_gas
O	-0.133703	0.364748	0.394161
O	1.077201	-1.296530	-0.500003
O	-4.484999	0.386937	1.875066
C	3.211016	0.876125	-1.080542
C	3.496448	0.406257	0.302187
C	2.075864	0.840682	-0.075241
C	3.257357	-0.081225	-2.246025
C	3.684774	2.264368	-1.445928
C	3.814727	-1.000565	0.635985
C	0.995194	-0.162655	-0.108884
C	3.658366	-1.515099	1.855610
C	-1.287712	-0.466317	0.511632
C	3.089122	-0.703966	2.987941
C	4.001230	-2.940156	2.157817
C	-2.098924	-0.057184	1.734969
C	-2.223884	-0.270905	-0.657911
C	-3.465727	0.033793	-0.257637
C	-3.507220	0.155279	1.210805
C	-1.747064	-0.449573	-2.052558
C	-4.677106	0.280681	-1.099618
C	-4.697552	1.687261	-1.618842
C	-4.708815	2.020366	-2.901958
H	3.982816	1.136875	0.945330
H	1.764982	1.804566	0.310195
H	2.637009	0.288826	-3.064370
H	4.281232	-0.151207	-2.618920
H	2.916425	-1.082496	-2.002402
H	4.714618	2.234396	-1.806376
H	3.067180	2.693148	-2.236855
H	3.654222	2.946353	-0.594861
H	4.200178	-1.632574	-0.156060
H	-0.976391	-1.513320	0.561981
H	2.039825	-0.455007	2.810648
H	3.617184	0.241966	3.122352
H	3.139036	-1.241000	3.934763
H	3.122687	-3.483426	2.514681
H	4.753155	-3.007247	2.948083
H	4.383780	-3.463025	1.282257
H	-1.725753	0.876228	2.161044
H	-2.089882	-0.801602	2.531765
H	-1.209657	-1.391647	-2.164709
H	-2.564649	-0.420186	-2.769444
H	-1.048660	0.345268	-2.322763
H	-5.565443	0.106977	-0.486139
H	-4.721245	-0.425247	-1.932047
H	-4.694863	2.467943	-0.864467
H	-4.716588	3.053942	-3.219281
H	-4.711330	1.272617	-3.686298

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	1.426957
O1	C10	1.343732
O2	C10	1.202236
O3	C18	1.204558
C4	C6	1.516726
C4	C5	1.488014
C4	C7	1.508979
C4	C8	1.511679
C5	C6	1.532722
C5	H23	1.088113
C5	C9	1.480497
C6	H24	1.083642
C6	C10	1.475013
C7	H26	1.091910
C7	H25	1.091539
C7	H27	1.085417
C8	H28	1.091513
C8	H29	1.091256
C8	H30	1.091033
C9	H31	1.084132
C9	C11	1.332921
C11	C14	1.496553
C11	C13	1.504709
C12	H32	1.093467
C12	C15	1.523814
C12	C16	1.510773
C13	H33	1.092903
C13	H35	1.089665
C13	H34	1.091652
C14	H36	1.092855
C14	H37	1.092892
C14	H38	1.089193
C15	H40	1.090470
C15	C18	1.517625
C15	H39	1.091812
C16	C17	1.339863
C16	C19	1.484695
C17	C20	1.495769
C17	C18	1.474043
C19	H41	1.090361
C19	H42	1.087766
C19	H43	1.092040
C20	H44	1.093468
C20	C21	1.499493
C20	H45	1.092346
C21	C22	1.325697
C21	H46	1.085612
C22	H47	1.081219
C22	H48	1.083662

Total SCF energy

	Value	Units
Total Energy	-965.40107441	Eh
Nuclear Repulsion	1822.16019722	Eh
Electronic Energy	-2787.56127163	Eh
One Electron Energy	-4930.48380078	Eh
Two Electron Energy	2142.92252915	Eh
Potential Energy	-1926.44679255	Eh
Kinetic Energy	961.04571814	Eh
Virial Ratio	2.00453189
Dispersion correction	-0.023522475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.37563	-16.18016	1.19547
y	0.14981	0.02372	0.17353
z	-6.00350	5.44482	-0.55868
μ [Debye]			3.38296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40107441	Eh
Final Single Point Energy	-965.42459689
Nuclear Repulsion	1822.16019722	Eh
Dispersion correction	-0.023522475	Eh

Report data

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