azaconazole_CONF17_water

Title:	azaconazole_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466211
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_CONF17_water
Cl	-0.356514	0.227737	2.851587
Cl	-4.543647	-0.835502	-0.259649
O	1.624663	1.552053	-0.990374
O	1.377724	1.949178	1.217203
N	2.054556	-1.178174	-0.587278
N	2.912897	-1.087320	-1.619878
N	1.456294	-2.671426	-1.956658
C	1.195285	0.988161	0.217260
C	2.091253	-0.233845	0.511244
C	-0.268079	0.574981	0.136879
C	1.911445	2.929952	-0.770700
C	2.250184	2.950216	0.700584
C	-1.018407	0.200678	1.251748
C	-0.886814	0.483564	-1.106628
C	-2.332504	-0.225814	1.139019
C	-2.196148	0.054557	-1.248451
C	1.164597	-2.126331	-0.784598
C	-2.910140	-0.293939	-0.116720
C	2.537091	-2.012477	-2.442339
H	1.772083	-0.755574	1.411103
H	3.126135	0.078424	0.644231
H	1.038711	3.548957	-0.999631
H	2.739034	3.224828	-1.414260
H	3.298345	2.692543	0.883514
H	2.025134	3.896340	1.190997
H	-0.338380	0.752171	-1.997860
H	-2.892847	-0.504054	2.020904
H	-2.643773	-0.005142	-2.230516
H	0.369115	-2.417757	-0.117533
H	3.005558	-2.242194	-3.384180
H	0.967371	-3.447193	-2.391029

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	1.731566
Cl2	C18	1.726865
O3	C8	1.400257
O3	C11	1.424467
O4	C8	1.398829
O4	C12	1.424836
N5	N6	1.345833
N5	C9	1.449087
N5	C17	1.315281
N6	C19	1.293672
N7	C19	1.355810
N7	H31	1.014662
N7	C17	1.325119
C8	C9	1.543530
C8	C10	1.522699
C9	H21	1.089118
C9	H20	1.088033
C10	C13	1.395001
C10	C14	1.391941
C11	C12	1.509911
C11	H23	1.089048
C11	H22	1.094185
C12	H25	1.089175
C12	H24	1.094760
C13	C15	1.386165
C14	H26	1.080381
C14	C16	1.385105
C15	H27	1.081260
C15	C18	1.383902
C16	H28	1.080918
C16	C18	1.382769
C17	H29	1.078284
C19	H30	1.076706

Solvation input


CPCM Dielectric	-0.11765273Eh
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	-1699.53098970	Eh
Nuclear Repulsion	1769.67411478	Eh
Electronic Energy	-3469.20510448	Eh
One Electron Energy	-5828.78389025	Eh
Two Electron Energy	2359.57878578	Eh
Potential Energy	-3394.43132074	Eh
Kinetic Energy	1694.90033105	Eh
Virial Ratio	2.00273211

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	18.48643	-15.43432	3.05210
y	5.08626	-8.48123	-3.39497
z	-9.50474	6.57827	-2.92647
μ [Debye]			13.78335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.5309897	Eh
Dispersion correction	-0.01739704	Eh
Final Single Point Energy	-1699.54838673	Eh
CPCM Dielectric	-0.11765273	Eh
Nuclear Repulsion	1769.67411478	Eh

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