Allethrin_RS_CONF23_octanol

Title:	Allethrin_RS_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453738
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_CONF23_octanol
O	-0.052286	1.649851	1.241993
O	0.113723	0.840082	-0.832440
O	-4.096851	1.680883	-1.184370
C	3.187106	1.198812	-0.542989
C	2.927382	-0.032224	0.268230
C	2.085087	1.237443	0.489083
C	2.908494	1.236055	-2.025491
C	4.417921	1.992493	-0.167304
C	2.338625	-1.263111	-0.288279
C	0.642949	1.214105	0.186565
C	2.555238	-2.509843	0.149030
C	-1.477402	1.552444	1.245409
C	3.446753	-2.888724	1.291808
C	1.874876	-3.672808	-0.509551
C	-2.234371	2.373587	0.205705
C	-1.988460	0.143277	1.083823
C	-3.029086	0.083855	0.238753
C	-3.242556	1.402544	-0.368937
C	-1.385404	-0.974876	1.847639
C	-3.872988	-1.103990	-0.081613
C	-3.268655	-2.097612	-1.030450
C	-2.072572	-2.028216	-1.600989
H	3.626847	-0.187981	1.081192
H	2.319517	1.771304	1.402867
H	2.737651	2.263007	-2.354454
H	3.780719	0.862582	-2.565493
H	2.052968	0.646524	-2.339213
H	4.628092	1.939787	0.902061
H	5.294872	1.611519	-0.694874
H	4.302831	3.045520	-0.432217
H	1.669615	-1.150215	-1.133249
H	-1.733055	1.891168	2.252076
H	3.969543	-2.050539	1.747607
H	4.201758	-3.607715	0.963092
H	2.871834	-3.385902	2.077658
H	1.206204	-3.360906	-1.312287
H	1.285195	-4.240877	0.215332
H	2.603478	-4.372073	-0.928809
H	-1.598934	2.772279	-0.585038
H	-2.754423	3.222351	0.652891
H	-0.462597	-1.313498	1.367097
H	-1.120672	-0.669594	2.861260
H	-2.051998	-1.834402	1.905665
H	-4.830636	-0.770478	-0.493094
H	-4.131451	-1.631509	0.842526
H	-3.903808	-2.952274	-1.244815
H	-1.737055	-2.808124	-2.272952
H	-1.391835	-1.203076	-1.435753

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	1.428445
O1	C10	1.336845
O2	C10	1.207619
O3	C18	1.213352
C4	C5	1.496991
C4	C6	1.510335
C4	C8	1.511944
C4	C7	1.508915
C5	C6	1.539575
C5	H23	1.083706
C5	C9	1.473574
C6	H24	1.083959
C6	C10	1.473711
C7	H26	1.091724
C7	H25	1.091803
C7	H27	1.085308
C8	H30	1.091921
C8	H28	1.091096
C8	H29	1.092023
C9	C11	1.338843
C9	H31	1.083649
C11	C14	1.499703
C11	C13	1.498096
C12	C15	1.525864
C12	H32	1.092461
C12	C16	1.507661
C13	H35	1.093288
C13	H33	1.087941
C13	H34	1.093176
C14	H36	1.090317
C14	H37	1.093564
C14	H38	1.093439
C15	H40	1.091251
C15	H39	1.089959
C15	C18	1.513134
C16	C17	1.341856
C16	C19	1.482349
C17	C18	1.467582
C17	C20	1.491905
C19	H42	1.091196
C19	H41	1.094147
C19	H43	1.089266
C20	H45	1.095040
C20	C21	1.500931
C20	H44	1.094366
C21	C22	1.327006
C21	H46	1.086195
C22	H48	1.082387
C22	H47	1.082757

Solvation input


CPCM Dielectric	-0.02951011Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42323949	Eh
Nuclear Repulsion	1890.59625024	Eh
Electronic Energy	-2856.01948974	Eh
One Electron Energy	-5068.12864392	Eh
Two Electron Energy	2212.10915418	Eh
Potential Energy	-1926.41186765	Eh
Kinetic Energy	960.98862816	Eh
Virial Ratio	2.00461463
Dispersion correction	-0.025925751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.30623	-17.41968	1.88654
y	-14.60587	13.88695	-0.71892
z	1.02173	1.43586	2.45759
μ [Debye]			8.08421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42323949	Eh
Final Single Point Energy	-965.44916525
CPCM Dielectric	-0.02951011	Eh
Nuclear Repulsion	1890.59625024	Eh
Dispersion correction	-0.025925751	Eh

Report data

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