Allethrin_CONF274_octanol

Title:	Allethrin_CONF274_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453345
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_CONF274_octanol
O	-0.008906	0.760454	0.098361
O	-0.866427	2.813969	-0.035047
O	4.386969	1.381556	-1.148052
C	-2.377597	0.218072	-1.914329
C	-2.483067	-0.513308	-0.617665
C	-2.248858	0.982840	-0.604888
C	-1.162112	-0.009417	-2.779889
C	-3.627354	0.509589	-2.708368
C	-3.761727	-1.074704	-0.110224
C	-0.992713	1.617978	-0.162285
C	-4.027852	-1.305133	1.178244
C	1.240192	1.293631	0.546076
C	-5.320144	-1.926795	1.611204
C	-3.074053	-0.977272	2.285715
C	2.089032	1.903283	-0.563219
C	2.048773	0.140206	1.075344
C	3.272006	0.094347	0.526154
C	3.398049	1.150295	-0.485729
C	1.483235	-0.769630	2.100878
C	4.367626	-0.882021	0.813970
C	4.167145	-2.156845	0.048782
C	4.000186	-3.349673	0.606138
H	-1.604761	-1.102138	-0.368546
H	-3.107977	1.601623	-0.369262
H	-0.885282	0.898504	-3.320068
H	-0.292543	-0.346097	-2.218001
H	-1.378959	-0.777979	-3.524748
H	-3.474874	1.375267	-3.355978
H	-3.886949	-0.336838	-3.347996
H	-4.488140	0.723913	-2.074676
H	-4.509997	-1.346705	-0.849434
H	1.056093	2.009490	1.352883
H	-5.144168	-2.860937	2.151517
H	-5.861821	-1.271506	2.298566
H	-5.974947	-2.145815	0.767625
H	-2.176649	-0.461699	1.945489
H	-3.556720	-0.346568	3.037348
H	-2.758271	-1.886320	2.806059
H	2.252437	2.974331	-0.440237
H	1.641625	1.754932	-1.549374
H	2.258025	-1.323074	2.629163
H	0.817527	-1.502960	1.638416
H	0.889404	-0.219211	2.832749
H	5.325357	-0.433832	0.534240
H	4.416560	-1.094531	1.884009
H	4.151414	-2.065120	-1.033580
H	3.850987	-4.237579	0.004668
H	4.007078	-3.485763	1.681817

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	1.430025
O1	C10	1.330849
O2	C10	1.209352
O3	C18	1.212483
C4	C6	1.521867
C4	C7	1.509420
C4	C8	1.509097
C4	C5	1.492440
C5	H23	1.086371
C5	C9	1.485811
C5	C6	1.514423
C6	C10	1.475533
C6	H24	1.084665
C7	H25	1.092130
C7	H27	1.092028
C7	H26	1.088679
C8	H30	1.090162
C8	H28	1.091809
C8	H29	1.092224
C9	C11	1.335691
C9	H31	1.086427
C11	C14	1.497904
C11	C13	1.497978
C12	C16	1.504765
C12	H32	1.094205
C12	C15	1.524054
C13	H33	1.093402
C13	H34	1.093291
C13	H35	1.090120
C14	H36	1.089451
C14	H38	1.094004
C14	H37	1.093484
C15	H39	1.090399
C15	H40	1.093015
C15	C18	1.512125
C16	C17	1.341645
C16	C19	1.483022
C17	C18	1.467931
C17	C20	1.495498
C19	H41	1.088892
C19	H42	1.093074
C19	H43	1.091436
C20	H45	1.092034
C20	H44	1.093787
C20	C21	1.500294
C21	H46	1.086356
C21	C22	1.327162
C22	H47	1.082776
C22	H48	1.084275

Solvation input


CPCM Dielectric	-0.02977014Eh
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	-965.42677722	Eh
Nuclear Repulsion	1831.71448683	Eh
Electronic Energy	-2797.14126406	Eh
One Electron Energy	-4949.12239479	Eh
Two Electron Energy	2151.98113073	Eh
Potential Energy	-1926.42077592	Eh
Kinetic Energy	960.99399870	Eh
Virial Ratio	2.00461270
Dispersion correction	-0.024276567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.36150	15.79645	-1.56504
y	-15.05569	13.32595	-1.72974
z	3.23200	-1.99009	1.24191
μ [Debye]			6.71713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42677722	Eh
Final Single Point Energy	-965.45105379
CPCM Dielectric	-0.02977014	Eh
Nuclear Repulsion	1831.71448683	Eh
Dispersion correction	-0.024276567	Eh

Report data

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