azaconazole_CONF2_water

Title:	azaconazole_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466214
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_CONF2_water
Cl	-0.772230	-1.328056	1.907040
Cl	-5.207741	1.066504	0.184003
O	1.323139	1.338321	-1.072275
O	1.428727	0.400998	0.938053
N	2.487814	-1.322118	-0.914582
N	3.336109	-0.889318	-1.863625
N	4.406576	-1.914294	-0.266927
C	0.773224	0.319918	-0.288090
C	1.073090	-1.023884	-0.954025
C	-0.737933	0.490721	-0.140936
C	1.726641	2.394762	-0.204743
C	1.605455	1.787228	1.195001
C	-1.491890	-0.195900	0.810521
C	-1.421034	1.345223	-1.000013
C	-2.863433	-0.024992	0.918200
C	-2.790041	1.534401	-0.916135
C	3.123343	-1.931710	0.060523
C	-3.499494	0.846520	0.051489
C	4.504201	-1.265283	-1.453821
H	0.752678	-1.006060	-1.993346
H	0.551768	-1.839943	-0.459463
H	1.082457	3.266886	-0.328440
H	2.749088	2.675298	-0.458073
H	2.500858	1.914946	1.800195
H	0.750205	2.193186	1.741751
H	-0.876122	1.883209	-1.762437
H	-3.423461	-0.566511	1.668053
H	-3.287100	2.208850	-1.599072
H	2.687926	-2.376585	0.940311
H	5.433536	-1.101239	-1.972127
H	5.165850	-2.319477	0.269692

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	1.732640
Cl2	C18	1.727443
O3	C11	1.425305
O3	C8	1.398033
O4	C12	1.420876
O4	C8	1.392726
N5	C9	1.446355
N5	N6	1.344471
N5	C17	1.313899
N6	C19	1.293726
N7	C17	1.324467
N7	H31	1.014214
N7	C19	1.356268
C8	C9	1.529442
C8	C10	1.527882
C9	H20	1.087736
C9	H21	1.087346
C10	C14	1.390976
C10	C13	1.394694
C11	C12	1.530708
C11	H23	1.090080
C11	H22	1.091272
C12	H24	1.088264
C12	H25	1.093247
C13	C15	1.386339
C14	C16	1.384559
C14	H26	1.080578
C15	H27	1.081274
C15	C18	1.383942
C16	C18	1.383040
C16	H28	1.080903
C17	H29	1.077742
C19	H30	1.076669

Solvation input


CPCM Dielectric	-0.11355107Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1699.53290769	Eh
Nuclear Repulsion	1743.59712752	Eh
Electronic Energy	-3443.13003521	Eh
One Electron Energy	-5777.56667204	Eh
Two Electron Energy	2334.43663683	Eh
Potential Energy	-3394.45335840	Eh
Kinetic Energy	1694.92045071	Eh
Virial Ratio	2.00272134

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	21.63941	-14.71232	6.92709
y	4.49198	-6.91404	-2.42206
z	-4.96193	4.87267	-0.08926
μ [Debye]			18.65391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.53290769	Eh
Dispersion correction	-0.01668327	Eh
Final Single Point Energy	-1699.54959096	Eh
CPCM Dielectric	-0.11355107	Eh
Nuclear Repulsion	1743.59712752	Eh

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