azaconazole_CONF4_water

Title:	azaconazole_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438748
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_CONF4_water
Cl	-0.144617	-1.576188	2.252356
Cl	4.327238	-0.506989	-0.435646
O	-2.223372	-0.262157	-1.534275
O	-2.277265	-1.687845	0.167224
N	-1.459412	1.830641	0.571555
N	-1.540194	2.623569	-0.499660
N	0.139977	3.277704	0.838771
C	-1.720002	-0.477012	-0.245886
C	-2.232660	0.624245	0.690152
C	-0.190551	-0.526003	-0.273540
C	-2.395333	-1.537585	-2.145553
C	-2.281925	-2.524563	-0.978535
C	0.578892	-0.997710	0.788433
C	0.493193	-0.025108	-1.377596
C	1.964712	-0.998710	0.748160
C	1.875873	-0.011236	-1.445897
C	-0.445348	2.221727	1.344441
C	2.600928	-0.506465	-0.377544
C	-0.569662	3.473203	-0.287924
H	-2.171264	0.292243	1.724307
H	-3.278509	0.835100	0.471355
H	-1.632171	-1.717204	-2.906069
H	-3.374067	-1.558083	-2.624650
H	-3.128269	-3.205516	-0.907366
H	-1.363443	-3.115192	-1.035880
H	-0.063330	0.369778	-2.215036
H	2.534769	-1.373945	1.586510
H	2.371848	0.382929	-2.321525
H	-0.187648	1.727928	2.268463
H	-0.367081	4.278248	-0.976769

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	1.732389
Cl2	C18	1.727288
O3	C8	1.399818
O3	C11	1.424762
O4	C8	1.395464
O4	C12	1.418761
N5	C17	1.333652
N5	C9	1.437835
N5	N6	1.335201
N6	C19	1.307151
N7	C17	1.308967
N7	C19	1.345827
C8	C9	1.533542
C8	C10	1.530485
C9	H21	1.089097
C9	H20	1.087875
C10	C14	1.391884
C10	C13	1.393677
C11	H22	1.092275
C11	H23	1.089896
C11	C12	1.532618
C12	H25	1.093499
C12	H24	1.088605
C13	C15	1.386405
C14	C16	1.384435
C14	H26	1.080259
C15	H27	1.081017
C15	C18	1.383577
C16	H28	1.080778
C16	C18	1.382872
C17	H29	1.078918
C19	H30	1.078723

Solvation input


CPCM Dielectric	-0.02884032Eh
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	-1699.07813560	Eh
Nuclear Repulsion	1778.74805512	Eh
Electronic Energy	-3477.82619072	Eh
One Electron Energy	-5867.66476278	Eh
Two Electron Energy	2389.83857207	Eh
Potential Energy	-3393.68524644	Eh
Kinetic Energy	1694.60711085	Eh
Virial Ratio	2.00263838
Dispersion correction	-0.018005652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.63484	14.84558	-0.78926
y	0.30823	-2.09051	-1.78228
z	-9.10283	8.54434	-0.55849
μ [Debye]			5.15387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.0781356	Eh
Final Single Point Energy	-1699.09614125
CPCM Dielectric	-0.02884032	Eh
Nuclear Repulsion	1778.74805512	Eh
Dispersion correction	-0.018005652	Eh

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