azaconazole_CONF10_octanol

Title:	azaconazole_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466185
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C12H12Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
azaconazole_CONF10_octanol
Cl	-0.840640	-1.149790	2.437067
Cl	-3.982915	2.244625	-0.210690
O	0.571786	-2.639535	0.283335
O	1.338485	-1.517163	-1.513143
N	2.314983	0.595385	0.217151
N	2.807664	0.927304	-0.980957
N	2.499461	2.771051	0.128123
C	0.863949	-1.367003	-0.204933
C	2.014859	-0.764089	0.625588
C	-0.376752	-0.480508	-0.175655
C	1.087857	-3.605089	-0.627498
C	1.077950	-2.852289	-1.938012
C	-1.179915	-0.322435	0.953578
C	-0.723902	0.246640	-1.310608
C	-2.287882	0.510912	0.951344
C	-1.824888	1.085652	-1.339893
C	2.135269	1.736069	0.865999
C	-2.601684	1.208250	-0.202475
C	2.910227	2.243886	-1.012181
H	2.914262	-1.372595	0.520860
H	1.761402	-0.710748	1.681456
H	0.434296	-4.476334	-0.620720
H	2.096524	-3.916241	-0.338881
H	1.863971	-3.160388	-2.625564
H	0.111107	-2.915952	-2.445493
H	-0.127718	0.159337	-2.207521
H	-2.896488	0.611255	1.839553
H	-2.065339	1.630322	-2.242336
H	1.741717	1.764433	1.870346
H	3.286180	2.775364	-1.872062
H	3.035478	0.232470	-1.687563

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.732156
Cl2	C18	1.726829
O3	C8	1.393952
O3	C11	1.424163
O4	C12	1.425115
O4	C8	1.399695
N5	C17	1.324561
N5	N6	1.337299
N5	C9	1.450884
N6	H31	1.016851
N6	C19	1.320940
N7	C17	1.322227
N7	C19	1.321713
C8	C10	1.525146
C8	C9	1.542033
C9	H20	1.090951
C9	H21	1.087172
C10	C13	1.394713
C10	C14	1.391896
C11	C12	1.511375
C11	H23	1.094315
C11	H22	1.089154
C12	H24	1.088798
C12	H25	1.093789
C13	C15	1.386385
C14	H26	1.080514
C14	C16	1.384546
C15	C18	1.384215
C15	H27	1.081381
C16	H28	1.081150
C16	C18	1.382809
C17	H29	1.079074
C19	H30	1.078520

Solvation input


CPCM Dielectric	-0.10227486Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1699.52194712	Eh
Nuclear Repulsion	1773.15747873	Eh
Electronic Energy	-3472.67942585	Eh
One Electron Energy	-5834.59117005	Eh
Two Electron Energy	2361.91174420	Eh
Potential Energy	-3394.41652343	Eh
Kinetic Energy	1694.89457631	Eh
Virial Ratio	2.00273018

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	18.18529	-13.08927	5.09602
y	-10.15355	9.60053	-0.55302
z	-10.66814	8.70621	-1.96193
μ [Debye]			13.95084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.52194712	Eh
Dispersion correction	-0.01759344	Eh
Final Single Point Energy	-1699.53954056	Eh
CPCM Dielectric	-0.10227486	Eh
Nuclear Repulsion	1773.15747873	Eh

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