azaconazole_CONF1_water

Title:	azaconazole_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210694
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C12H11Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
azaconazole_CONF1_water
Cl	-0.009696	-1.767185	2.155618
Cl	4.330025	-0.479520	-0.651548
O	-2.262638	-0.112494	-1.382148
O	-2.248597	-1.661179	0.205966
N	-1.471008	1.871868	0.664745
N	-0.355249	2.186836	1.329163
N	-0.749679	3.682314	-0.296697
C	-1.695794	-0.428879	-0.140830
C	-2.144797	0.617073	0.882213
C	-0.172111	-0.487720	-0.254979
C	-2.458700	-1.337644	-2.083000
C	-2.296087	-2.409891	-0.999157
C	0.644905	-1.055503	0.719858
C	0.457778	0.100690	-1.347186
C	2.026344	-1.062102	0.605588
C	1.835125	0.114687	-1.486534
C	-1.681589	2.761591	-0.306911
C	2.608679	-0.475014	-0.503838
C	0.033513	3.274649	0.720009
H	-1.920759	0.288677	1.893792
H	-3.222005	0.762856	0.805272
H	-1.727063	-1.455218	-2.885314
H	-3.456307	-1.325283	-2.521335
H	-3.136294	-3.100017	-0.946904
H	-1.378297	-2.988131	-1.137218
H	-0.136639	0.569000	-2.118694
H	2.635567	-1.514287	1.375570
H	2.288815	0.580986	-2.349502
H	-2.526234	2.716022	-0.975060
H	0.919619	3.806404	1.028723

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	1.731011
Cl2	C18	1.727678
O3	C11	1.425000
O3	C8	1.400815
O4	C12	1.419559
O4	C8	1.394425
N5	C9	1.440762
N5	N6	1.336254
N5	C17	1.334191
N6	C19	1.305964
N7	C19	1.346578
N7	C17	1.310073
C8	C9	1.530437
C8	C10	1.529085
C9	H21	1.089748
C9	H20	1.086890
C10	C13	1.392911
C10	C14	1.391367
C11	C12	1.533255
C11	H22	1.092165
C11	H23	1.089729
C12	H25	1.093508
C12	H24	1.088555
C13	C15	1.386173
C14	C16	1.384449
C14	H26	1.080681
C15	C18	1.383695
C15	H27	1.080970
C16	C18	1.382687
C16	H28	1.080733
C17	H29	1.077926
C19	H30	1.078541

Solvation input


CPCM Dielectric	-0.02685712Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1699.07822204	Eh
Nuclear Repulsion	1775.51913970	Eh
Electronic Energy	-3474.59736175	Eh
One Electron Energy	-5861.38015864	Eh
Two Electron Energy	2386.78279689	Eh
Potential Energy	-3393.68508215	Eh
Kinetic Energy	1694.60686011	Eh
Virial Ratio	2.00263858
Dispersion correction	-0.017859231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.79324	15.39530	-1.39794
y	1.62739	-3.10108	-1.47370
z	-9.37343	8.04165	-1.33178
μ [Debye]			6.17382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.07822204	Eh
CPCM Dielectric	-0.02685712	Eh
Nuclear Repulsion	1775.5191397	Eh
Dispersion correction	-0.017859231	Eh

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