Allethrin_RS_CONF36_octanol

Title:	Allethrin_RS_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453753
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_CONF36_octanol
O	-0.367214	0.454871	0.478398
O	0.673413	-1.523887	0.375370
O	-4.716052	1.515616	1.502455
C	2.870848	0.153758	-1.109635
C	3.316020	0.133136	0.319027
C	1.876572	0.521168	-0.021484
C	2.734237	-1.127162	-1.894034
C	3.336128	1.313911	-1.957651
C	3.671471	-1.102792	1.042041
C	0.708434	-0.318929	0.295314
C	4.712618	-1.253393	1.869631
C	-1.632057	-0.139454	0.782219
C	5.705437	-0.187985	2.224716
C	4.960729	-2.570636	2.542813
C	-2.418335	0.769494	1.716189
C	-2.479981	-0.247139	-0.462694
C	-3.681201	0.329106	-0.296418
C	-3.752118	0.949234	1.032335
C	-1.977064	-0.951047	-1.666845
C	-4.805939	0.415142	-1.280038
C	-4.643341	1.604200	-2.180431
C	-4.533205	1.538474	-3.501269
H	3.890190	1.004966	0.611790
H	1.670657	1.581917	0.060462
H	2.468631	-1.994014	-1.295914
H	1.979649	-1.020345	-2.676309
H	3.683339	-1.351000	-2.385383
H	3.424203	2.233675	-1.377748
H	4.314666	1.102956	-2.394129
H	2.640746	1.503174	-2.778098
H	3.040215	-1.968220	0.883727
H	-1.483664	-1.129596	1.219041
H	5.625377	0.075790	3.283215
H	5.601777	0.729383	1.648246
H	6.725142	-0.553211	2.077511
H	5.936592	-2.978172	2.264752
H	4.203034	-3.312875	2.291516
H	4.973533	-2.459314	3.630730
H	-1.936358	1.744362	1.823091
H	-2.542562	0.356714	2.717832
H	-2.732944	-1.025302	-2.446170
H	-1.116787	-0.427309	-2.091965
H	-1.639681	-1.958544	-1.416083
H	-5.749018	0.500064	-0.732195
H	-4.867707	-0.498440	-1.874267
H	-4.607843	2.572556	-1.689294
H	-4.411924	2.430976	-4.102149
H	-4.562976	0.593920	-4.032907

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	1.337649
O1	C12	1.430160
O2	C10	1.208122
O3	C18	1.212836
C4	C6	1.519094
C4	C8	1.510487
C4	C5	1.496556
C4	C7	1.508211
C5	C6	1.529224
C5	H23	1.084190
C5	C9	1.475335
C6	H24	1.083653
C6	C10	1.473319
C7	H27	1.091935
C7	H26	1.092139
C7	H25	1.086152
C8	H28	1.090876
C8	H29	1.092040
C8	H30	1.092021
C9	C11	1.338497
C9	H31	1.082826
C11	C14	1.499954
C11	C13	1.498956
C12	H32	1.092344
C12	C16	1.510093
C12	C15	1.522077
C13	H35	1.093095
C13	H34	1.088406
C13	H33	1.093804
C14	H38	1.093673
C14	H36	1.093486
C14	H37	1.090032
C15	H39	1.092748
C15	C18	1.509616
C15	H40	1.090462
C16	C17	1.342623
C16	C19	1.482697
C17	C20	1.496645
C17	C18	1.468051
C19	H42	1.093209
C19	H43	1.091677
C19	H41	1.088217
C20	H44	1.093957
C20	C21	1.500335
C20	H45	1.091584
C21	H46	1.086365
C21	C22	1.327050
C22	H48	1.084300
C22	H47	1.082740

Solvation input


CPCM Dielectric	-0.02790529Eh
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	-965.42664309	Eh
Nuclear Repulsion	1787.64027232	Eh
Electronic Energy	-2753.06691542	Eh
One Electron Energy	-4861.54904896	Eh
Two Electron Energy	2108.48213354	Eh
Potential Energy	-1926.40743805	Eh
Kinetic Energy	960.98079496	Eh
Virial Ratio	2.00462637
Dispersion correction	-0.022347623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.79576	-20.97205	1.82371
y	-4.04244	3.92045	-0.12199
z	-8.06269	7.08734	-0.97535
μ [Debye]			5.26595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42664309	Eh
Final Single Point Energy	-965.44899072
CPCM Dielectric	-0.02790529	Eh
Nuclear Repulsion	1787.64027232	Eh
Dispersion correction	-0.022347623	Eh

Report data

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