Allethrin_RR_CONF45_octanol

Title:	Allethrin_RR_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453538
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_RR_CONF45_octanol
O	-0.311022	-0.607626	0.026525
O	0.837414	0.064242	-1.779086
O	-4.403033	-2.668945	0.382305
C	2.527446	1.467579	0.517375
C	3.275945	0.315016	-0.082948
C	1.850672	0.112561	0.388844
C	2.836938	1.913522	1.925626
C	2.130996	2.608335	-0.387336
C	4.365448	-0.391885	0.619547
C	0.773662	-0.130704	-0.588742
C	5.559007	-0.722419	0.114844
C	-1.471566	-0.967881	-0.732472
C	6.557380	-1.475055	0.943017
C	6.024366	-0.399187	-1.271743
C	-2.082784	-2.244571	-0.177476
C	-2.539703	0.085264	-0.576666
C	-3.695013	-0.439106	-0.121007
C	-3.527976	-1.889853	0.073187
C	-2.258343	1.488192	-0.963931
C	-4.978146	0.205578	0.127805
C	-5.140693	1.427245	0.640191
C	-6.460510	2.074239	0.878017
H	3.376349	0.377265	-1.161302
H	1.725974	-0.415317	1.328225
H	1.992174	2.464953	2.343603
H	3.048609	1.083664	2.598837
H	3.702396	2.579360	1.936558
H	1.979662	2.306575	-1.421705
H	1.212841	3.085822	-0.037692
H	2.915297	3.368109	-0.383558
H	4.158516	-0.683253	1.645502
H	-1.206525	-1.073718	-1.786877
H	6.842934	-2.411585	0.456089
H	7.479178	-0.900635	1.068821
H	6.174276	-1.716704	1.934555
H	6.958473	0.166668	-1.235633
H	6.242777	-1.313485	-1.828561
H	5.312463	0.182058	-1.853142
H	-1.618436	-2.533842	0.768465
H	-1.996990	-3.094192	-0.855571
H	-3.173324	2.044559	-1.164284
H	-1.625542	1.527781	-1.851441
H	-1.724389	2.015744	-0.169197
H	-5.859050	-0.387505	-0.104439
H	-4.267695	2.005080	0.929047
H	-7.291776	1.429819	0.592121
H	-6.581637	2.343306	1.929834
H	-6.543357	3.005520	0.312164

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	1.335121
O1	C12	1.432733
O2	C10	1.207885
O3	C18	1.211719
C4	C5	1.499680
C4	C7	1.509245
C4	C8	1.508973
C4	C6	1.520071
C5	H23	1.084806
C5	C9	1.476559
C5	C6	1.514919
C6	H24	1.084731
C6	C10	1.474721
C7	H27	1.092006
C7	H26	1.089349
C7	H25	1.091974
C8	H29	1.092361
C8	H30	1.091970
C8	H28	1.088063
C9	H31	1.086416
C9	C11	1.337371
C11	C14	1.497886
C11	C13	1.499693
C12	C16	1.508080
C12	H32	1.092345
C12	C15	1.520377
C13	H35	1.090097
C13	H34	1.093388
C13	H33	1.093494
C14	H36	1.092727
C14	H37	1.092561
C14	H38	1.087509
C15	H40	1.090426
C15	C18	1.509052
C15	H39	1.092749
C16	C19	1.482344
C16	C17	1.348084
C17	C18	1.473187
C17	C20	1.457380
C19	H43	1.093170
C19	H42	1.090724
C19	H41	1.089438
C20	C21	1.334703
C20	H44	1.087049
C21	C22	1.488986
C21	H45	1.086028
C22	H48	1.092858
C22	H47	1.092423
C22	H46	1.089962

Solvation input


CPCM Dielectric	-0.02833936Eh
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	-965.43656658	Eh
Nuclear Repulsion	1762.17696881	Eh
Electronic Energy	-2727.61353539	Eh
One Electron Energy	-4810.57524146	Eh
Two Electron Energy	2082.96170607	Eh
Potential Energy	-1926.43228011	Eh
Kinetic Energy	960.99571353	Eh
Virial Ratio	2.00462110
Dispersion correction	-0.021406459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.50862	-18.14975	1.35887
y	14.39954	-12.70921	1.69033
z	3.88282	-3.47398	0.40884
μ [Debye]			5.60977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43656658	Eh
Final Single Point Energy	-965.45797304
CPCM Dielectric	-0.02833936	Eh
Nuclear Repulsion	1762.17696881	Eh
Dispersion correction	-0.021406459	Eh

Report data

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