Allethrin_RS_CONF146_water

Title:	Allethrin_RS_CONF146_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453792
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_CONF146_water
O	-0.021227	1.314618	1.236177
O	0.362183	0.657119	-0.864316
O	-3.914062	1.542859	-1.435747
C	3.324074	1.436068	-0.377912
C	3.226888	0.098683	0.284635
C	2.192756	1.195317	0.597892
C	3.086149	1.602848	-1.858769
C	4.397690	2.366823	0.138564
C	2.859642	-1.139120	-0.426806
C	0.785658	1.024823	0.207202
C	3.214187	-2.382048	-0.077741
C	-1.430816	1.132885	1.096590
C	4.038734	-2.747594	1.118305
C	2.776981	-3.555245	-0.903396
C	-2.139348	2.075291	0.129686
C	-1.840333	-0.254603	0.669985
C	-2.801177	-0.218613	-0.267116
C	-3.071830	1.171235	-0.639594
C	-1.262418	-1.446127	1.335113
C	-3.559639	-1.356100	-0.858274
C	-4.856974	-1.654565	-0.164379
C	-5.300114	-1.092912	0.953871
H	3.911305	-0.039217	1.113693
H	2.316834	1.652704	1.572252
H	2.401164	0.881801	-2.293173
H	2.697219	2.599895	-2.072375
H	4.037496	1.505131	-2.384770
H	4.564157	2.244040	1.209371
H	5.344803	2.176847	-0.369652
H	4.127611	3.409252	-0.040386
H	2.256976	-1.036423	-1.321223
H	-1.796539	1.292795	2.113196
H	4.423701	-1.894163	1.672019
H	4.891535	-3.361880	0.819741
H	3.452356	-3.354681	1.812811
H	3.639110	-4.100266	-1.296605
H	2.152882	-3.258023	-1.745772
H	2.212145	-4.269479	-0.298738
H	-1.458403	2.577689	-0.559240
H	-2.702800	2.853897	0.645016
H	-1.299671	-1.333320	2.420212
H	-1.786228	-2.361020	1.066672
H	-0.209889	-1.575493	1.069409
H	-2.949440	-2.263473	-0.862582
H	-3.769712	-1.149754	-1.912001
H	-5.464430	-2.413835	-0.647089
H	-6.250497	-1.384649	1.381704
H	-4.743726	-0.330985	1.486762

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	1.428094
O1	C10	1.339341
O2	C10	1.209416
O3	C18	1.217094
C4	C5	1.495664
C4	C7	1.509093
C4	C6	1.513286
C4	C8	1.511854
C5	C6	1.539534
C5	H23	1.083873
C5	C9	1.474169
C6	H24	1.083502
C6	C10	1.470249
C7	H27	1.091461
C7	H26	1.091328
C7	H25	1.085274
C8	H29	1.091512
C8	H30	1.091615
C8	H28	1.090603
C9	C11	1.338812
C9	H31	1.083390
C11	C13	1.498008
C11	C14	1.499749
C12	C16	1.508250
C12	C15	1.524811
C12	H32	1.092159
C13	H33	1.087724
C13	H34	1.092592
C13	H35	1.093038
C14	H37	1.089696
C14	H36	1.093127
C14	H38	1.093060
C15	H40	1.090537
C15	H39	1.091196
C15	C18	1.509514
C16	C17	1.342637
C16	C19	1.481928
C17	C18	1.464128
C17	C20	1.489500
C19	H42	1.087873
C19	H41	1.091583
C19	H43	1.093230
C20	H45	1.094098
C20	H44	1.093475
C20	C21	1.501216
C21	C22	1.327520
C21	H46	1.085589
C22	H48	1.083547
C22	H47	1.082303

Solvation input


CPCM Dielectric	-0.03949755Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41321543	Eh
Nuclear Repulsion	1850.93599702	Eh
Electronic Energy	-2816.34921245	Eh
One Electron Energy	-4988.81991531	Eh
Two Electron Energy	2172.47070286	Eh
Potential Energy	-1926.41054519	Eh
Kinetic Energy	960.99732976	Eh
Virial Ratio	2.00459511
Dispersion correction	-0.024034566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.16631	-15.94851	2.21780
y	-11.93866	10.96080	-0.97785
z	2.63972	-0.30893	2.33080
μ [Debye]			8.54719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41321543	Eh
Final Single Point Energy	-965.43724999
CPCM Dielectric	-0.03949755	Eh
Nuclear Repulsion	1850.93599702	Eh
Dispersion correction	-0.024034566	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License