Allethrin_RS_CONF228_octanol

Title:	Allethrin_RS_CONF228_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453736
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_CONF228_octanol
O	0.335121	0.541998	0.364574
O	0.774861	1.808127	2.142403
O	-3.902438	2.049276	-0.689310
C	3.007037	1.416471	-0.785051
C	3.311269	0.188897	0.002516
C	2.542530	1.339670	0.659978
C	2.036974	1.376160	-1.940924
C	4.137669	2.391734	-1.020517
C	2.716639	-1.136818	-0.291063
C	1.150289	1.258086	1.130582
C	2.699997	-2.148140	0.581368
C	-1.039707	0.461707	0.750509
C	3.215055	-1.996908	1.984732
C	2.180731	-3.501278	0.207367
C	-1.822731	1.750406	0.523360
C	-1.694739	-0.556050	-0.146795
C	-2.792128	-0.067144	-0.744127
C	-2.979235	1.336286	-0.357660
C	-1.160404	-1.934971	-0.241266
C	-3.739202	-0.793889	-1.636702
C	-4.691084	-1.718711	-0.933158
C	-4.745594	-1.966221	0.369653
H	4.325649	0.134124	0.391575
H	3.134301	1.928819	1.350987
H	2.589416	1.196315	-2.865639
H	1.276055	0.604823	-1.867159
H	1.525827	2.334651	-2.050107
H	4.699509	2.121617	-1.917137
H	3.755939	3.405112	-1.162008
H	4.838474	2.414036	-0.184900
H	2.330718	-1.304187	-1.292150
H	-1.102656	0.128811	1.791184
H	2.882373	-2.816294	2.622791
H	2.885547	-1.063861	2.445950
H	4.308471	-1.997062	2.012670
H	1.332069	-3.787009	0.834693
H	2.945578	-4.268069	0.360446
H	1.863448	-3.549657	-0.834489
H	-1.227352	2.505144	0.003333
H	-2.183728	2.202373	1.447378
H	-1.730326	-2.553526	-0.931868
H	-0.118705	-1.931551	-0.565664
H	-1.181440	-2.415636	0.740467
H	-3.183138	-1.375862	-2.378556
H	-4.321080	-0.073519	-2.219096
H	-5.389531	-2.226961	-1.591496
H	-5.475304	-2.658330	0.770644
H	-4.085415	-1.492471	1.086498

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	1.430225
O1	C10	1.328175
O2	C10	1.211310
O3	C18	1.212704
C4	C8	1.511592
C4	C6	1.519794
C4	C5	1.489885
C4	C7	1.509533
C5	H23	1.087811
C5	C6	1.532154
C5	C9	1.482327
C6	H24	1.083874
C6	C10	1.471890
C7	H26	1.086002
C7	H25	1.092078
C7	H27	1.091740
C8	H30	1.090817
C8	H29	1.092095
C8	H28	1.092042
C9	C11	1.335734
C9	H31	1.085874
C11	C13	1.502527
C11	C14	1.496829
C12	C15	1.524949
C12	H32	1.094434
C12	C16	1.506669
C13	H34	1.091730
C13	H35	1.093773
C13	H33	1.090500
C14	H38	1.090171
C14	H37	1.093797
C14	H36	1.093347
C15	H40	1.090139
C15	H39	1.092947
C15	C18	1.511686
C16	C19	1.481844
C16	C17	1.341677
C17	C18	1.467645
C17	C20	1.490570
C19	H43	1.093289
C19	H42	1.091047
C19	H41	1.088280
C20	H45	1.093937
C20	H44	1.094645
C20	C21	1.502115
C21	H46	1.086073
C21	C22	1.327234
C22	H48	1.083578
C22	H47	1.082721

Solvation input


CPCM Dielectric	-0.03089657Eh
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	-965.42247962	Eh
Nuclear Repulsion	1879.07774144	Eh
Electronic Energy	-2844.50022106	Eh
One Electron Energy	-5043.98570197	Eh
Two Electron Energy	2199.48548091	Eh
Potential Energy	-1926.41266846	Eh
Kinetic Energy	960.99018884	Eh
Virial Ratio	2.00461221
Dispersion correction	-0.026368279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.89346	-12.01392	1.87954
y	-13.90365	11.74010	-2.16354
z	-3.91970	3.25397	-0.66573
μ [Debye]			7.47858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42247962	Eh
Final Single Point Energy	-965.4488479
CPCM Dielectric	-0.03089657	Eh
Nuclear Repulsion	1879.07774144	Eh
Dispersion correction	-0.026368279	Eh

Report data

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