azaconazole_CONF18_octanol

Title:	azaconazole_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466204
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_CONF18_octanol
Cl	-0.638532	-1.319027	2.447303
Cl	-4.347352	0.905915	-0.659345
O	1.379918	-2.374801	0.583588
O	1.913972	-1.242014	-1.279183
N	2.031877	1.219898	0.325451
N	2.662698	1.615460	-0.792452
N	1.437614	3.220414	0.016691
C	1.316113	-1.118961	-0.028661
C	2.151470	-0.138430	0.813475
C	-0.130305	-0.641554	-0.156981
C	1.896478	-3.321613	-0.347827
C	1.769606	-2.601079	-1.672580
C	-1.053699	-0.693660	0.886474
C	-0.554327	-0.069429	-1.353475
C	-2.350977	-0.226498	0.738371
C	-1.841549	0.409769	-1.526475
C	1.283515	2.179389	0.821537
C	-2.734130	0.320225	-0.473654
C	2.290351	2.841320	-0.967038
H	3.203118	-0.421217	0.784941
H	1.819957	-0.144376	1.849048
H	1.306917	-4.236706	-0.297947
H	2.936336	-3.556231	-0.106053
H	2.559004	-2.843680	-2.381874
H	0.798649	-2.775470	-2.146758
H	0.134639	0.004911	-2.183250
H	-3.049819	-0.288743	1.561377
H	-2.136433	0.843516	-2.471981
H	0.672595	2.126082	1.708302
H	2.606172	3.485061	-1.770794
H	0.996523	4.127209	0.124874

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	1.731945
Cl2	C18	1.726267
O3	C11	1.425069
O3	C8	1.398590
O4	C12	1.422203
O4	C8	1.391540
N5	C9	1.448283
N5	N6	1.343172
N5	C17	1.314066
N6	C19	1.293002
N7	C19	1.355948
N7	H31	1.014171
N7	C17	1.324861
C8	C9	1.538979
C8	C10	1.528564
C9	H20	1.089379
C9	H21	1.087358
C10	C14	1.392379
C10	C13	1.394335
C11	H22	1.089709
C11	H23	1.093071
C11	C12	1.513353
C12	H24	1.088624
C12	H25	1.094538
C13	C15	1.386761
C14	H26	1.081077
C14	C16	1.384377
C15	H27	1.081477
C15	C18	1.383733
C16	C18	1.383167
C16	H28	1.081238
C17	H29	1.078154
C19	H30	1.077111

Solvation input


CPCM Dielectric	-0.10452494Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1699.53312077	Eh
Nuclear Repulsion	1778.80354719	Eh
Electronic Energy	-3478.33666796	Eh
One Electron Energy	-5847.16969208	Eh
Two Electron Energy	2368.83302412	Eh
Potential Energy	-3394.46224251	Eh
Kinetic Energy	1694.92912173	Eh
Virial Ratio	2.00271634

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	17.93833	-15.06442	2.87391
y	-2.11188	6.20716	4.09528
z	-7.45156	7.35248	-0.09909
μ [Debye]			12.71927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.53312077	Eh
Dispersion correction	-0.01762302	Eh
Final Single Point Energy	-1699.5507438	Eh
CPCM Dielectric	-0.10452494	Eh
Nuclear Repulsion	1778.80354719	Eh

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