Allethrin_RR_CONF11_octanol

Title:	Allethrin_RR_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453503
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_CONF11_octanol
O	-0.266883	-0.448833	0.107356
O	0.875088	0.076852	-1.749306
O	-4.509499	-2.336388	0.278350
C	2.760177	1.426541	0.387659
C	3.374810	0.162594	-0.133755
C	1.952181	0.137621	0.385210
C	3.172567	1.941125	1.745071
C	2.445384	2.532814	-0.589157
C	4.420140	-0.575178	0.607456
C	0.832432	-0.069778	-0.551056
C	5.632604	-0.906669	0.151595
C	-1.468188	-0.730782	-0.615805
C	6.594483	-1.667086	1.014794
C	6.155923	-0.563598	-1.209702
C	-2.148721	-1.970577	-0.066377
C	-2.472728	0.375276	-0.429613
C	-3.688188	-0.098894	-0.075577
C	-3.596697	-1.565659	0.075889
C	-2.064565	1.778362	-0.679596
C	-4.894269	0.694456	0.105876
C	-6.090815	0.257281	0.512189
C	-7.280201	1.137689	0.674939
H	3.450814	0.125426	-1.215478
H	1.805195	-0.303575	1.365302
H	2.416611	2.620331	2.143997
H	3.317436	1.146868	2.476321
H	4.109188	2.497994	1.671401
H	2.265312	2.178520	-1.601760
H	1.570507	3.103673	-0.270721
H	3.286690	3.227438	-0.634860
H	4.165698	-0.872489	1.621103
H	-1.242490	-0.842633	-1.679102
H	6.176301	-1.898483	1.994642
H	6.886231	-2.609373	0.542730
H	7.517750	-1.101515	1.168342
H	5.439506	-0.038870	-1.838977
H	7.044513	0.068561	-1.127087
H	6.470792	-1.464810	-1.742430
H	-1.762203	-2.223116	0.924697
H	-2.039176	-2.851221	-0.698833
H	-2.900701	2.473733	-0.682766
H	-1.545636	1.863920	-1.636605
H	-1.362668	2.113933	0.088467
H	-4.794925	1.753995	-0.112061
H	-6.241523	-0.789042	0.745123
H	-7.064251	2.177622	0.430085
H	-8.102762	0.801480	0.038716
H	-7.654764	1.100017	1.700819

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	1.336294
O1	C12	1.430242
O2	C10	1.207942
O3	C18	1.211702
C4	C6	1.521242
C4	C7	1.509115
C4	C8	1.509008
C4	C5	1.499069
C5	C6	1.514537
C5	H23	1.085027
C5	C9	1.478653
C6	H24	1.084822
C6	C10	1.474261
C7	H27	1.092149
C7	H26	1.089292
C7	H25	1.091756
C8	H29	1.092104
C8	H30	1.091965
C8	H28	1.087803
C9	H31	1.086561
C9	C11	1.337073
C11	C14	1.498229
C11	C13	1.499519
C12	C15	1.517263
C12	H32	1.092726
C12	C16	1.505700
C13	H33	1.090194
C13	H35	1.093558
C13	H34	1.093557
C14	H37	1.093637
C14	H38	1.093218
C14	H36	1.088384
C15	C18	1.510243
C15	H39	1.093343
C15	H40	1.089741
C16	C19	1.482477
C16	C17	1.351859
C17	C18	1.477400
C17	C20	1.454978
C19	H42	1.092004
C19	H41	1.087508
C19	H43	1.093247
C20	C21	1.337137
C20	H44	1.086273
C21	C22	1.488706
C21	H45	1.082480
C22	H47	1.092897
C22	H46	1.089976
C22	H48	1.092770

Solvation input


CPCM Dielectric	-0.02697867Eh
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	-965.43698963	Eh
Nuclear Repulsion	1753.25298400	Eh
Electronic Energy	-2718.68997363	Eh
One Electron Energy	-4792.83088690	Eh
Two Electron Energy	2074.14091327	Eh
Potential Energy	-1926.42286678	Eh
Kinetic Energy	960.98587715	Eh
Virial Ratio	2.00463182
Dispersion correction	-0.021164303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.62903	-18.19564	1.43339
y	11.73545	-10.26572	1.46973
z	3.61633	-3.06910	0.54723
μ [Debye]			5.40045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43698963	Eh
Final Single Point Energy	-965.45815393
CPCM Dielectric	-0.02697867	Eh
Nuclear Repulsion	1753.252984	Eh
Dispersion correction	-0.021164303	Eh

Report data

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