azaconazole_CONF7_octanol

Title:	azaconazole_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210695
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C12H11Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
azaconazole_CONF7_octanol
Cl	0.717182	-0.751427	2.223337
Cl	4.413779	-2.630348	-1.120312
O	-1.439490	0.467487	-1.550108
O	-1.672173	-0.330304	0.533339
N	-1.737855	2.443305	0.528805
N	-2.396936	3.125416	-0.410395
N	-3.547958	3.123235	1.510880
C	-0.793165	0.340610	-0.313256
C	-0.515426	1.741004	0.248731
C	0.518217	-0.423190	-0.489380
C	-2.659594	-0.259533	-1.524023
C	-2.515138	-1.121669	-0.286074
C	1.247256	-0.935419	0.583791
C	1.046194	-0.611573	-1.763031
C	2.442095	-1.614701	0.399251
C	2.237226	-1.284751	-1.976440
C	-2.439722	2.441859	1.664737
C	2.925768	-1.784519	-0.886009
C	-3.470888	3.518515	0.224185
H	0.066234	2.315043	-0.471109
H	0.065349	1.685496	1.167671
H	-2.762107	-0.842582	-2.439819
H	-3.504704	0.430717	-1.451011
H	-3.453657	-1.294216	0.238456
H	-2.054753	-2.089879	-0.511264
H	0.515172	-0.224670	-2.620845
H	2.984381	-2.004154	1.249632
H	2.615078	-1.413884	-2.981063
H	-2.102852	1.948766	2.563091
H	-4.227968	4.118254	-0.257024

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	C13	1.732900
Cl2	C18	1.727571
O3	C11	1.420525
O3	C8	1.401298
O4	C12	1.417140
O4	C8	1.392661
N5	C9	1.437359
N5	C17	1.335276
N5	N6	1.334826
N6	C19	1.307896
N7	C19	1.348247
N7	C17	1.310012
C8	C9	1.534298
C8	C10	1.527787
C9	H20	1.089045
C9	H21	1.088500
C10	C13	1.394838
C10	C14	1.391558
C11	C12	1.515475
C11	H23	1.093612
C11	H22	1.090476
C12	H25	1.095489
C12	H24	1.088909
C13	C15	1.386766
C14	C16	1.384655
C14	H26	1.080520
C15	C18	1.383716
C15	H27	1.081155
C16	C18	1.383076
C16	H28	1.081071
C17	H29	1.078732
C19	H30	1.079083

Solvation input


CPCM Dielectric	-0.02354285Eh
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	-1699.08589111	Eh
Nuclear Repulsion	1722.33541449	Eh
Electronic Energy	-3421.42130561	Eh
One Electron Energy	-5754.52126298	Eh
Two Electron Energy	2333.09995737	Eh
Potential Energy	-3393.67502472	Eh
Kinetic Energy	1694.58913361	Eh
Virial Ratio	2.00265360
Dispersion correction	-0.016342605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.81535	18.20832	0.39296
y	6.88181	-8.10553	-1.22372
z	-6.41961	5.75363	-0.66598
μ [Debye]			3.67941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.08589111	Eh
CPCM Dielectric	-0.02354285	Eh
Nuclear Repulsion	1722.33541449	Eh
Dispersion correction	-0.016342605	Eh

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