Allethrin_CONF230_gas

Title:	Allethrin_CONF230_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453262
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_CONF230_gas
O	0.061267	0.964628	0.342022
O	-0.774418	1.034515	2.420085
O	4.291517	1.594425	-1.269148
C	-2.867330	1.598142	-0.456536
C	-2.470291	0.198864	-0.794768
C	-2.264792	0.705954	0.616597
C	-2.086535	2.751367	-1.038998
C	-4.333293	1.915611	-0.276094
C	-3.485791	-0.849370	-1.077740
C	-0.938306	0.924496	1.234086
C	-3.459340	-2.105872	-0.632022
C	1.393721	1.204413	0.799781
C	-4.535061	-3.084270	-0.996468
C	-2.378481	-2.651026	0.249994
C	2.149677	2.053376	-0.215340
C	2.165481	-0.091658	0.875644
C	3.294282	-0.046014	0.155326
C	3.391098	1.244804	-0.549837
C	1.663347	-1.225130	1.692462
C	4.323867	-1.117329	-0.018380
C	3.922394	-2.073700	-1.102421
C	3.694001	-3.367100	-0.923247
H	-1.559479	0.119445	-1.382622
H	-2.979294	0.357448	1.353723
H	-2.546749	3.068429	-1.976595
H	-2.092690	3.609709	-0.364652
H	-1.051293	2.499892	-1.255038
H	-4.459816	2.780836	0.376403
H	-4.796617	2.155627	-1.235378
H	-4.888324	1.085834	0.160952
H	-4.302370	-0.556450	-1.732040
H	1.358414	1.676223	1.784948
H	-5.298975	-2.637383	-1.631316
H	-4.120136	-3.945474	-1.525624
H	-5.027320	-3.476476	-0.102964
H	-2.781777	-2.957402	1.218464
H	-1.934608	-3.543451	-0.197192
H	-1.577079	-1.938543	0.431049
H	2.422398	3.038716	0.163745
H	1.563243	2.209922	-1.122571
H	1.355420	-0.890809	2.683622
H	2.406690	-2.012289	1.799568
H	0.784383	-1.674143	1.223738
H	5.275790	-0.647457	-0.279669
H	4.479469	-1.658329	0.917476
H	3.807845	-1.642841	-2.092035
H	3.399217	-4.008659	-1.742239
H	3.798661	-3.837920	0.047023

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	1.340349
O1	C12	1.429151
O2	C10	1.202313
O3	C18	1.204325
C4	C5	1.493325
C4	C7	1.509580
C4	C8	1.510759
C4	C6	1.520087
C5	C6	1.513711
C5	H23	1.086949
C5	C9	1.486643
C6	C10	1.479398
C6	H24	1.084124
C7	H26	1.091573
C7	H25	1.091519
C7	H27	1.087032
C8	H28	1.091043
C8	H30	1.089770
C8	H29	1.092018
C9	C11	1.333477
C9	H31	1.086606
C11	C14	1.497799
C11	C13	1.499086
C12	H32	1.092889
C12	C16	1.510354
C12	C15	1.524034
C13	H34	1.092630
C13	H33	1.089176
C13	H35	1.092929
C14	H38	1.087501
C14	H37	1.092438
C14	H36	1.092908
C15	H39	1.090402
C15	H40	1.091549
C15	C18	1.518816
C16	C17	1.339826
C16	C19	1.484617
C17	C18	1.474055
C17	C20	1.495973
C19	H42	1.087957
C19	H41	1.090407
C19	H43	1.092654
C20	H44	1.093256
C20	C21	1.500324
C20	H45	1.092117
C21	H46	1.085402
C21	C22	1.325575
C22	H48	1.083535
C22	H47	1.081316

Total SCF energy

	Value	Units
Total Energy	-965.40240580	Eh
Nuclear Repulsion	1836.81704910	Eh
Electronic Energy	-2802.21945490	Eh
One Electron Energy	-4959.41335795	Eh
Two Electron Energy	2157.19390306	Eh
Potential Energy	-1926.44376591	Eh
Kinetic Energy	961.04136011	Eh
Virial Ratio	2.00453783
Dispersion correction	-0.024376570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.91137	16.78852	-1.12286
y	-11.68437	11.01120	-0.67317
z	-3.35989	3.39416	0.03427
μ [Debye]			3.32882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4024058	Eh
Final Single Point Energy	-965.42678237
Nuclear Repulsion	1836.8170491	Eh
Dispersion correction	-0.024376570	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License