azaconazole_CONF11_water

Title:	azaconazole_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465157
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_CONF11_water
Cl	0.415117	0.225558	-2.040424
Cl	-4.402819	1.635780	-0.293264
O	0.527031	-2.286426	1.733281
O	1.336865	-1.894759	-0.331202
N	2.298692	0.678275	0.598739
N	1.722873	1.878526	0.471049
N	3.356687	1.784717	-0.963899
C	0.784733	-1.280668	0.795750
C	1.819129	-0.366056	1.478513
C	-0.500073	-0.531634	0.441006
C	0.447570	-3.513231	1.015574
C	1.467821	-3.291100	-0.074207
C	-0.746354	0.136904	-0.757493
C	-1.500891	-0.478527	1.410711
C	-1.942398	0.804010	-0.989091
C	-2.699458	0.178507	1.205942
C	3.276031	0.646458	-0.294021
C	-2.912684	0.813402	-0.004851
C	2.376589	2.526734	-0.473825
H	2.689547	-0.953303	1.768904
H	1.405188	0.095470	2.374339
H	-0.557920	-3.667303	0.612182
H	0.692405	-4.330125	1.691156
H	2.481601	-3.527709	0.260253
H	1.256808	-3.840936	-0.990159
H	-1.346817	-0.968672	2.361254
H	-2.107364	1.309875	-1.930338
H	-3.451263	0.189554	1.982665
H	3.919303	-0.210478	-0.413638
H	2.121329	3.531254	-0.769748
H	0.945644	2.168594	1.059936

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	1.732855
Cl2	C18	1.726265
O3	C8	1.398901
O3	C11	1.423541
O4	C8	1.397132
O4	C12	1.425820
N5	C17	1.324094
N5	N6	1.337339
N5	C9	1.447277
N6	H31	1.017356
N6	C19	1.319206
N7	C17	1.323207
N7	C19	1.323387
C8	C9	1.540343
C8	C10	1.528928
C9	H21	1.089430
C9	H20	1.089410
C10	C13	1.394273
C10	C14	1.394555
C11	H22	1.094291
C11	H23	1.087966
C11	C12	1.509264
C12	H24	1.093434
C12	H25	1.088951
C13	C15	1.388953
C14	H26	1.080515
C14	C16	1.382095
C15	H27	1.081230
C15	C18	1.382126
C16	C18	1.383682
C16	H28	1.081033
C17	H29	1.078168
C19	H30	1.077863

Solvation input


CPCM Dielectric	-0.11628297Eh
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	-1699.51781365	Eh
Nuclear Repulsion	1795.07928266	Eh
Electronic Energy	-3494.59709630	Eh
One Electron Energy	-5878.21058441	Eh
Two Electron Energy	2383.61348810	Eh
Potential Energy	-3394.42783392	Eh
Kinetic Energy	1694.91002027	Eh
Virial Ratio	2.00271861

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.01881	-9.96494	3.05387
y	-12.03222	12.60662	0.57440
z	10.82744	-8.31313	2.51431
μ [Debye]			10.16015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.51781365	Eh
Dispersion correction	-0.01822654	Eh
Final Single Point Energy	-1699.53604019	Eh
CPCM Dielectric	-0.11628297	Eh
Nuclear Repulsion	1795.07928266	Eh

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