azaconazole_CONF12_water

Title:	azaconazole_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210691
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C12H11Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
azaconazole_CONF12_water
Cl	1.470100	1.198923	-1.616676
Cl	4.353748	-3.019426	-0.109582
O	-1.310458	0.375843	-1.100555
O	-1.834820	-0.724449	0.789684
N	-1.841651	2.127231	1.037522
N	-2.793388	2.010550	1.967740
N	-3.425918	3.458356	0.372512
C	-0.844232	0.052418	0.185141
C	-0.655534	1.314073	1.037099
C	0.476310	-0.704652	0.081740
C	-2.576658	-0.238898	-1.306923
C	-2.603218	-1.316928	-0.246964
C	1.549031	-0.265026	-0.693205
C	0.654785	-1.878589	0.806460
C	2.742864	-0.967157	-0.756533
C	1.833741	-2.603560	0.757766
C	-2.239358	2.979489	0.091817
C	2.870679	-2.137732	-0.029652
C	-3.712757	2.827971	1.527386
H	0.172805	1.912599	0.663716
H	-0.419290	1.037855	2.063131
H	-2.626532	-0.632632	-2.321559
H	-3.383836	0.487555	-1.172384
H	-3.599943	-1.532553	0.133002
H	-2.146664	-2.248259	-0.597147
H	-0.147047	-2.248000	1.429527
H	3.558276	-0.602844	-1.365652
H	1.934140	-3.515232	1.329454
H	-1.631936	3.236471	-0.760981
H	-4.632409	2.984176	2.068969

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	1.732679
Cl2	C18	1.727214
O3	C11	1.422588
O3	C8	1.405341
O4	C12	1.419896
O4	C8	1.396517
N5	C9	1.438089
N5	N6	1.335935
N5	C17	1.333744
N6	C19	1.306648
N7	C19	1.346624
N7	C17	1.309972
C8	C9	1.534018
C8	C10	1.525673
C9	H21	1.088508
C9	H20	1.088023
C10	C13	1.394468
C10	C14	1.391115
C11	C12	1.512074
C11	H23	1.094245
C11	H22	1.089495
C12	H25	1.094736
C12	H24	1.088269
C13	C15	1.386447
C14	C16	1.384880
C14	H26	1.080561
C15	C18	1.383813
C15	H27	1.081040
C16	C18	1.382846
C16	H28	1.080765
C17	H29	1.078084
C19	H30	1.078644

Solvation input


CPCM Dielectric	-0.02723382Eh
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	-1699.07998210	Eh
Nuclear Repulsion	1723.41024521	Eh
Electronic Energy	-3422.49022731	Eh
One Electron Energy	-5756.63013025	Eh
Two Electron Energy	2334.13990294	Eh
Potential Energy	-3393.68064762	Eh
Kinetic Energy	1694.60066552	Eh
Virial Ratio	2.00264329
Dispersion correction	-0.016432853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.03473	20.34919	0.31446
y	1.43233	-2.86407	-1.43174
z	3.70801	-4.06541	-0.35740
μ [Debye]			3.83509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.0799821	Eh
Final Single Point Energy	-1699.09641496
CPCM Dielectric	-0.02723382	Eh
Nuclear Repulsion	1723.41024521	Eh
Dispersion correction	-0.016432853	Eh

Report data

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