Allethrin_CONF135_gas

Title:	Allethrin_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453246
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_CONF135_gas
O	0.263084	0.570628	0.032151
O	-0.804108	0.124625	1.954517
O	4.425014	2.399135	-0.680473
C	-2.415355	-1.768757	0.014076
C	-3.236295	-0.588750	0.412715
C	-1.847488	-0.363974	-0.140286
C	-1.892247	-2.697234	1.082651
C	-2.737205	-2.476650	-1.280700
C	-4.437866	-0.179549	-0.359952
C	-0.775784	0.123908	0.751115
C	-4.790705	1.073210	-0.650808
C	1.427635	1.036675	0.716402
C	-6.043818	1.370184	-1.417788
C	-3.994443	2.275035	-0.243834
C	2.083652	2.163156	-0.071579
C	2.471145	-0.053422	0.777187
C	3.645810	0.348772	0.274288
C	3.531007	1.730742	-0.230276
C	2.148184	-1.381190	1.359207
C	4.917450	-0.419259	0.168758
C	4.968690	-1.389102	-0.977780
C	3.990108	-1.661381	-1.829350
H	-3.302511	-0.432535	1.487194
H	-1.780495	-0.009926	-1.162779
H	-0.971363	-3.187491	0.759030
H	-1.693067	-2.192725	2.024960
H	-2.626750	-3.481075	1.276367
H	-1.853821	-2.985653	-1.669685
H	-3.509753	-3.232539	-1.124490
H	-3.093861	-1.794351	-2.052044
H	-5.094901	-0.983075	-0.681361
H	1.154904	1.350238	1.727450
H	-5.822527	1.928302	-2.330947
H	-6.577318	0.463312	-1.699303
H	-6.724316	1.992168	-0.831230
H	-3.654054	2.830902	-1.121342
H	-4.612777	2.964259	0.336151
H	-3.123288	2.027676	0.358044
H	2.017459	3.134548	0.418627
H	1.630621	2.267600	-1.059545
H	1.426015	-1.910399	0.733034
H	1.691432	-1.277562	2.344383
H	3.029395	-2.014279	1.440916
H	5.747209	0.285895	0.065233
H	5.111156	-0.965748	1.097845
H	5.920133	-1.898351	-1.095326
H	4.133216	-2.373570	-2.630140
H	3.022336	-1.179308	-1.775416

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	1.428838
O1	C10	1.340043
O2	C10	1.203735
O3	C18	1.203609
C4	C6	1.523061
C4	C5	1.491735
C4	C8	1.510346
C4	C7	1.509160
C5	C6	1.511661
C5	H23	1.087793
C5	C9	1.486012
C6	H24	1.084126
C6	C10	1.476880
C7	H26	1.087266
C7	H25	1.092296
C7	H27	1.091525
C8	H28	1.091220
C8	H30	1.089820
C8	H29	1.092062
C9	C11	1.333603
C9	H31	1.086578
C11	C14	1.498013
C11	C13	1.498914
C12	C16	1.510271
C12	H32	1.093125
C12	C15	1.523231
C13	H35	1.092699
C13	H33	1.092852
C13	H34	1.089169
C14	H38	1.087361
C14	H37	1.092588
C14	H36	1.093103
C15	C18	1.518882
C15	H40	1.091889
C15	H39	1.090085
C16	C17	1.339591
C16	C19	1.485267
C17	C18	1.475671
C17	C20	1.489321
C19	H43	1.088123
C19	H42	1.090840
C19	H41	1.092558
C20	H45	1.095160
C20	C21	1.502588
C20	H44	1.093828
C21	H46	1.085539
C21	C22	1.325492
C22	H47	1.081183
C22	H48	1.082537

Total SCF energy

	Value	Units
Total Energy	-965.40564857	Eh
Nuclear Repulsion	1818.10245625	Eh
Electronic Energy	-2783.50810482	Eh
One Electron Energy	-4922.16990964	Eh
Two Electron Energy	2138.66180482	Eh
Potential Energy	-1926.44433873	Eh
Kinetic Energy	961.03869016	Eh
Virial Ratio	2.00454400
Dispersion correction	-0.024011520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.81916	17.81211	-1.00705
y	-10.32565	9.45715	-0.86850
z	-4.49629	4.46778	-0.02851
μ [Debye]			3.38093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40564857	Eh
Final Single Point Energy	-965.42966009
Nuclear Repulsion	1818.10245625	Eh
Dispersion correction	-0.024011520	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License