azaconazole_CONF17_water

Title:	azaconazole_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438754
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H11Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
azaconazole_CONF17_water
Cl	1.664020	1.207201	-1.484991
Cl	4.193418	-3.202339	0.100929
O	-1.216192	0.563439	-1.195199
O	-1.915504	-0.639354	0.561092
N	-1.862715	2.154039	1.047270
N	-2.020167	3.216482	0.253458
N	-3.892123	2.830538	1.430388
C	-0.848342	0.138710	0.079551
C	-0.675243	1.343130	1.008753
C	0.434587	-0.691076	0.058596
C	-2.043158	-0.456916	-1.729578
C	-2.815928	-0.912525	-0.507805
C	1.587942	-0.287071	-0.613278
C	0.495431	-1.892840	0.757586
C	2.744568	-1.052373	-0.608857
C	1.637804	-2.674753	0.783707
C	-2.986751	1.932149	1.730592
C	2.755632	-2.245281	0.091759
C	-3.242972	3.587166	0.525402
H	0.154238	1.972360	0.695507
H	-0.454461	0.986922	2.014688
H	-1.445228	-1.266854	-2.160681
H	-2.670936	-0.030599	-2.509672
H	-3.736676	-0.340044	-0.367201
H	-3.059836	-1.974592	-0.527658
H	-0.372586	-2.237510	1.300139
H	3.621844	-0.717273	-1.144456
H	1.647686	-3.603206	1.336716
H	-3.095407	1.130591	2.442925
H	-3.688132	4.447834	0.051450

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	1.731624
Cl2	C18	1.727215
O3	C8	1.393089
O3	C11	1.417941
O4	C8	1.405738
O4	C12	1.424053
N5	C17	1.334024
N5	N6	1.335557
N5	C9	1.438453
N6	C19	1.306374
N7	C17	1.310314
N7	C19	1.346433
C8	C10	1.528035
C8	C9	1.531015
C9	H20	1.087241
C9	H21	1.089740
C10	C13	1.394583
C10	C14	1.391591
C11	H22	1.095157
C11	H23	1.088301
C11	C12	1.515745
C12	H25	1.089895
C12	H24	1.093289
C13	C15	1.386900
C14	C16	1.384589
C14	H26	1.080099
C15	H27	1.081097
C15	C18	1.383479
C16	H28	1.080713
C16	C18	1.383032
C17	H29	1.077831
C19	H30	1.078679

Solvation input


CPCM Dielectric	-0.02895144Eh
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	-1699.08005194	Eh
Nuclear Repulsion	1721.44127105	Eh
Electronic Energy	-3420.52132299	Eh
One Electron Energy	-5752.83373003	Eh
Two Electron Energy	2332.31240704	Eh
Potential Energy	-3393.68513683	Eh
Kinetic Energy	1694.60508489	Eh
Virial Ratio	2.00264071
Dispersion correction	-0.016282385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.23916	20.27595	0.03680
y	1.12129	-3.17130	-2.05001
z	2.94778	-2.71223	0.23555
μ [Debye]			5.24582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.08005194	Eh
Final Single Point Energy	-1699.09633433
CPCM Dielectric	-0.02895144	Eh
Nuclear Repulsion	1721.44127105	Eh
Dispersion correction	-0.016282385	Eh

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