imazalil_CONF106_octanol

Title:	imazalil_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212581
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H14Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
imazalil_CONF106_octanol
Cl	0.598617	-1.868713	-2.023475
Cl	5.314597	-1.143022	0.397654
O	-0.807683	1.488846	0.479967
N	-2.764534	-0.556423	0.510277
N	-4.721585	0.393573	0.858938
C	-0.531854	0.243092	-0.099788
C	-1.352654	-0.819210	0.641896
C	0.939614	-0.082488	-0.004305
C	1.534748	-1.044123	-0.816221
C	1.748872	0.543828	0.938106
C	-3.545739	-0.870398	-0.568582
C	-3.515117	0.213848	1.328271
C	-1.473737	2.411462	-0.368319
C	2.874787	-1.379533	-0.708823
C	3.091119	0.230322	1.071902
C	3.642217	-0.733463	0.244902
C	-4.752093	-0.280379	-0.329171
C	-1.792915	3.629280	0.431504
C	-3.031602	4.023185	0.695292
H	-0.827354	0.237119	-1.156769
H	-1.140345	-1.818246	0.262797
H	-1.090987	-0.812024	1.700584
H	1.325727	1.300255	1.584297
H	-3.188853	-1.481433	-1.381813
H	-3.127496	0.609803	2.254240
H	-0.830216	2.676117	-1.217832
H	-2.394570	1.980218	-0.778050
H	3.308092	-2.127828	-1.357969
H	3.694443	0.734231	1.814161
H	-5.637886	-0.313550	-0.944854
H	-0.949258	4.207804	0.796016
H	-3.230289	4.922014	1.265269
H	-3.894625	3.462530	0.354547

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C9	1.736016
Cl2	C16	1.728562
O3	C13	1.419309
O3	C6	1.401464
N4	C7	1.442146
N4	C11	1.368502
N4	C12	1.351224
N5	C17	1.366289
N5	C12	1.306958
C6	C7	1.533719
C6	C8	1.510079
C6	H20	1.097527
C7	H22	1.090569
C7	H21	1.089433
C8	C9	1.392169
C8	C10	1.391154
C9	C14	1.385546
C10	C15	1.384852
C10	H23	1.081109
C11	C17	1.364086
C11	H24	1.077996
C12	H25	1.079096
C13	C18	1.491533
C13	H26	1.098105
C13	H27	1.096259
C14	C16	1.384177
C14	H28	1.081244
C15	C16	1.384384
C15	H29	1.081144
C17	H30	1.079257
C18	C19	1.326307
C18	H31	1.085963
C19	H33	1.084089
C19	H32	1.082702

Solvation input


CPCM Dielectric	-0.02160652Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1647.10511511	Eh
Nuclear Repulsion	1634.40431006	Eh
Electronic Energy	-3281.50942516	Eh
One Electron Energy	-5504.84729790	Eh
Two Electron Energy	2223.33787274	Eh
Potential Energy	-3289.69348782	Eh
Kinetic Energy	1642.58837271	Eh
Virial Ratio	2.00274977
Dispersion correction	-0.017480836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.85093	26.16983	1.31890
y	16.74678	-16.92369	-0.17691
z	5.12540	-5.49420	-0.36880
μ [Debye]			3.50989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10511511	Eh
Final Single Point Energy	-1647.12259594
CPCM Dielectric	-0.02160652	Eh
Nuclear Repulsion	1634.40431006	Eh
Dispersion correction	-0.017480836	Eh

Report data

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