azaconazole_CONF2_water

Title:	azaconazole_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466188
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_CONF2_water
Cl	-0.813996	2.091686	1.281977
Cl	-5.262489	-0.079995	-0.682019
O	1.124997	-0.171515	1.391153
O	1.181988	-1.662536	-0.256047
N	2.867311	0.454322	-0.778267
N	3.624077	0.888020	0.234179
N	4.910495	-0.260045	-1.094005
C	0.727967	-0.383090	0.072163
C	1.430937	0.618379	-0.844380
C	-0.786244	-0.273185	-0.099072
C	0.966798	-1.419875	2.050187
C	1.232630	-2.438715	0.941001
C	-1.540584	0.782637	0.411180
C	-1.466252	-1.256899	-0.810340
C	-2.914434	0.850018	0.236407
C	-2.837278	-1.217022	-0.996945
C	3.671634	-0.250908	-1.557481
C	-3.551105	-0.158193	-0.465426
C	4.849981	0.452345	0.020261
H	1.181176	1.647985	-0.595831
H	1.143030	0.445923	-1.879430
H	-0.042120	-1.516845	2.460135
H	1.683637	-1.473900	2.867162
H	2.220246	-2.894264	1.013205
H	0.480232	-3.228489	0.921174
H	-0.916838	-2.084921	-1.234335
H	-3.475639	1.678947	0.644832
H	-3.332451	-2.002744	-1.549796
H	3.322317	-0.727647	-2.459217
H	5.666206	0.674413	0.688038
H	3.248043	1.450884	0.992170

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	1.732001
Cl2	C18	1.726807
O3	C8	1.393604
O3	C11	1.420477
O4	C12	1.427565
O4	C8	1.396724
N5	C9	1.447224
N5	N6	1.336352
N5	C17	1.323427
N6	C19	1.318489
N6	H31	1.016252
N7	C17	1.322751
N7	C19	1.323915
C8	C10	1.527821
C8	C9	1.528777
C9	H21	1.088099
C9	H20	1.088231
C10	C13	1.394326
C10	C14	1.391404
C11	H22	1.093333
C11	H23	1.088221
C11	C12	1.529377
C12	H24	1.090011
C12	H25	1.090981
C13	C15	1.386560
C14	C16	1.384241
C14	H26	1.080392
C15	H27	1.081150
C15	C18	1.383622
C16	H28	1.080833
C16	C18	1.383178
C17	H29	1.078161
C19	H30	1.077712

Solvation input


CPCM Dielectric	-0.11234530Eh
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	-1699.52247754	Eh
Nuclear Repulsion	1743.40341550	Eh
Electronic Energy	-3442.92589304	Eh
One Electron Energy	-5775.30410715	Eh
Two Electron Energy	2332.37821411	Eh
Potential Energy	-3394.43763045	Eh
Kinetic Energy	1694.91515291	Eh
Virial Ratio	2.00271832

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	19.02984	-13.98088	5.04896
y	-10.04526	10.33567	0.29042
z	0.78772	-0.65296	0.13476
μ [Debye]			12.85922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.52247754	Eh
Dispersion correction	-0.01695224	Eh
Final Single Point Energy	-1699.53942978	Eh
CPCM Dielectric	-0.1123453	Eh
Nuclear Repulsion	1743.4034155	Eh

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