azaconazole_CONF6_water

Title:	azaconazole_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210682
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C12H11Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
azaconazole_CONF6_water
Cl	0.495410	-1.112236	2.229770
Cl	4.569374	-2.528638	-0.892424
O	-1.216504	0.651103	-1.559214
O	-1.699516	-0.430774	0.354827
N	-1.726017	2.366876	0.643413
N	-2.134401	3.250575	-0.272571
N	-3.744917	2.896947	1.250951
C	-0.720112	0.334866	-0.285111
C	-0.497490	1.632968	0.507242
C	0.597470	-0.421444	-0.420147
C	-2.531847	0.129434	-1.693157
C	-2.560150	-0.957545	-0.643597
C	1.208720	-1.072822	0.651307
C	1.262340	-0.449536	-1.642469
C	2.425761	-1.723347	0.515243
C	2.476885	-1.093630	-1.807445
C	-2.700400	2.158139	1.530813
C	3.050140	-1.725765	-0.719388
C	-3.341458	3.538526	0.137477
H	0.230876	2.258837	-0.004574
H	-0.107515	1.422579	1.500999
H	-2.669608	-0.244687	-2.706823
H	-3.277682	0.907205	-1.501328
H	-3.545217	-1.119144	-0.209433
H	-2.181366	-1.909357	-1.029394
H	0.825723	0.043544	-2.498255
H	2.876648	-2.218760	1.363720
H	2.962651	-1.096725	-2.772915
H	-2.599165	1.486527	2.367955
H	-3.957655	4.252666	-0.385608

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	1.732602
Cl2	C18	1.727026
O3	C11	1.421340
O3	C8	1.403478
O4	C12	1.419517
O4	C8	1.398198
N5	C9	1.437512
N5	N6	1.336685
N5	C17	1.334343
N6	C19	1.306921
N7	C19	1.346932
N7	C17	1.309647
C8	C9	1.537027
C8	C10	1.525209
C9	H20	1.088202
C9	H21	1.088070
C10	C13	1.394967
C10	C14	1.391730
C11	C12	1.511258
C11	H23	1.094530
C11	H22	1.089249
C12	H25	1.094652
C12	H24	1.088563
C13	C15	1.386681
C14	C16	1.384628
C14	H26	1.079876
C15	C18	1.383535
C15	H27	1.081039
C16	C18	1.382781
C16	H28	1.080792
C17	H29	1.078016
C19	H30	1.078570

Solvation input


CPCM Dielectric	-0.02642419Eh
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	-1699.07934688	Eh
Nuclear Repulsion	1724.58981359	Eh
Electronic Energy	-3423.66916047	Eh
One Electron Energy	-5759.03283123	Eh
Two Electron Energy	2335.36367076	Eh
Potential Energy	-3393.68084184	Eh
Kinetic Energy	1694.60149496	Eh
Virial Ratio	2.00264242
Dispersion correction	-0.016532976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.58899	17.89056	0.30157
y	8.44172	-9.53175	-1.09002
z	-7.27698	6.61998	-0.65699
μ [Debye]			3.32455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.07934688	Eh
CPCM Dielectric	-0.02642419	Eh
Nuclear Repulsion	1724.58981359	Eh
Dispersion correction	-0.016532976	Eh

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