azaconazole_CONF12_octanol

Title:	azaconazole_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465170
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_CONF12_octanol
Cl	-0.422452	0.045250	-2.810623
Cl	-4.466811	0.864027	0.562266
O	1.684389	-1.645644	0.815790
O	1.327558	-1.884224	-1.396854
N	2.090438	1.120932	0.563187
N	1.202518	2.128598	0.603056
N	2.344437	2.028291	2.450161
C	1.211448	-0.994622	-0.328858
C	2.137212	0.216478	-0.567518
C	-0.238079	-0.561813	-0.149269
C	1.863036	-3.024011	0.507292
C	2.132011	-2.980889	-0.978921
C	-1.023104	-0.068103	-1.190465
C	-0.810243	-0.597319	1.118378
C	-2.322731	0.367678	-0.982794
C	-2.104863	-0.167328	1.354239
C	2.782398	1.044627	1.677650
C	-2.851595	0.315418	0.295104
C	1.373143	2.677031	1.761411
H	1.854502	0.784262	-1.450439
H	3.164906	-0.124324	-0.691839
H	0.961324	-3.596066	0.745870
H	2.696276	-3.410666	1.092346
H	3.188846	-2.801638	-1.200780
H	1.806671	-3.875044	-1.509303
H	-0.236411	-0.969562	1.954844
H	-2.909949	0.744577	-1.809055
H	-2.516828	-0.209253	2.352966
H	3.558061	0.334298	1.910901
H	0.832447	3.528569	2.139067
H	2.684861	2.252259	3.378990

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	1.731630
Cl2	C18	1.726635
O3	C11	1.423721
O3	C8	1.399186
O4	C12	1.422845
O4	C8	1.394808
N5	C9	1.448695
N5	C17	1.314024
N5	N6	1.343645
N6	C19	1.292934
N7	C19	1.355969
N7	H31	1.014285
N7	C17	1.325209
C8	C10	1.523386
C8	C9	1.542971
C9	H20	1.087131
C9	H21	1.089842
C10	C13	1.394311
C10	C14	1.391244
C11	H23	1.089073
C11	C12	1.510972
C11	H22	1.094190
C12	H24	1.094647
C12	H25	1.089341
C13	C15	1.386385
C14	C16	1.384400
C14	H26	1.080520
C15	C18	1.383998
C15	H27	1.081474
C16	H28	1.081170
C16	C18	1.382903
C17	H29	1.077324
C19	H30	1.077076

Solvation input


CPCM Dielectric	-0.10469359Eh
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	-1699.53375318	Eh
Nuclear Repulsion	1773.93176481	Eh
Electronic Energy	-3473.46551798	Eh
One Electron Energy	-5838.32785582	Eh
Two Electron Energy	2364.86233783	Eh
Potential Energy	-3394.46165657	Eh
Kinetic Energy	1694.92790339	Eh
Virial Ratio	2.00271743

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	20.93824	-15.24666	5.69158
y	-8.04554	9.36967	1.32413
z	9.54846	-5.28272	4.26574
μ [Debye]			18.38967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.53375318	Eh
Dispersion correction	-0.0173196	Eh
Final Single Point Energy	-1699.55107278	Eh
CPCM Dielectric	-0.10469359	Eh
Nuclear Repulsion	1773.93176481	Eh

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