azaconazole_CONF2_water

Title:	azaconazole_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438750
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_CONF2_water
Cl	-0.008465	-0.386397	2.042035
Cl	4.457845	-1.027561	-0.760695
O	-2.050896	-0.843158	-1.948888
O	-2.232347	-0.852025	0.259150
N	-1.486156	1.987067	0.287548
N	-0.280033	2.557974	0.353360
N	-1.396133	2.850799	2.278738
C	-1.544032	-0.244715	-0.786502
C	-1.918665	1.235974	-0.859970
C	-0.030086	-0.459845	-0.703934
C	-2.324140	-2.203387	-1.627425
C	-2.347320	-2.222120	-0.092595
C	0.708734	-0.530895	0.475544
C	0.678858	-0.551678	-1.900389
C	2.085741	-0.710859	0.463086
C	2.050974	-0.720730	-1.942237
C	-2.129701	2.160011	1.442617
C	2.744477	-0.805277	-0.748025
C	-0.275297	3.055434	1.561888
H	-3.002557	1.320015	-0.937818
H	-1.482258	1.685600	-1.750132
H	-1.553273	-2.864422	-2.029285
H	-3.281402	-2.474319	-2.071431
H	-3.278874	-2.607072	0.318758
H	-1.519135	-2.806876	0.317502
H	0.145783	-0.490805	-2.838806
H	2.632500	-0.771438	1.393473
H	2.562523	-0.787929	-2.891783
H	-3.126411	1.789184	1.620389
H	0.573274	3.603854	1.939628

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	1.728915
Cl2	C18	1.727773
O3	C8	1.402208
O3	C11	1.424157
O4	C12	1.419191
O4	C8	1.391399
N5	C17	1.333508
N5	C9	1.438055
N5	N6	1.336038
N6	C19	1.306916
N7	C19	1.346114
N7	C17	1.309354
C8	C9	1.529113
C8	C10	1.531382
C9	H21	1.088578
C9	H20	1.089929
C10	C13	1.393582
C10	C14	1.393750
C11	C12	1.535119
C11	H22	1.092106
C11	H23	1.089448
C12	H24	1.088665
C12	H25	1.093622
C13	C15	1.388773
C14	C16	1.383124
C14	H26	1.080972
C15	H27	1.080849
C15	C18	1.381896
C16	H28	1.080664
C16	C18	1.383560
C17	H29	1.078214
C19	H30	1.078668

Solvation input


CPCM Dielectric	-0.02894244Eh
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	-1699.07752104	Eh
Nuclear Repulsion	1781.02352687	Eh
Electronic Energy	-3480.10104791	Eh
One Electron Energy	-5872.65602085	Eh
Two Electron Energy	2392.55497294	Eh
Potential Energy	-3393.68263707	Eh
Kinetic Energy	1694.60511603	Eh
Virial Ratio	2.00263920
Dispersion correction	-0.017661485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.83237	15.52919	-1.30318
y	-2.16482	0.41655	-1.74827
z	-8.11816	6.44741	-1.67075
μ [Debye]			6.98237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.07752104	Eh
Final Single Point Energy	-1699.09518252
CPCM Dielectric	-0.02894244	Eh
Nuclear Repulsion	1781.02352687	Eh
Dispersion correction	-0.017661485	Eh

Report data

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