etaconazole_RR_CONF32_water

Title:	etaconazole_RR_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209546
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RR_CONF32_water
Cl	-0.011391	1.070042	-2.255247
Cl	2.808390	4.437099	0.756472
O	-1.395748	-0.676975	-0.292911
O	-0.345044	-1.358955	1.541751
N	0.029221	-3.110738	-0.629633
N	0.244391	-4.080250	0.262743
N	-1.369259	-4.680901	-1.175337
C	-0.129056	-0.828678	0.269237
C	-2.327006	-0.409481	0.754664
C	-1.555856	-0.801182	2.023552
C	0.685053	-1.834039	-0.545553
C	0.618993	0.503467	0.349147
C	-2.796989	1.033019	0.766215
C	-3.527280	1.447527	-0.499639
C	0.699285	1.404673	-0.711337
C	1.272540	0.850851	1.527615
C	1.368666	2.613619	-0.595554
C	1.948208	2.050362	1.672449
C	-0.938410	-3.479325	-1.468504
C	1.982216	2.928063	0.604129
C	-0.610716	-4.994450	-0.108674
H	-3.183740	-1.069367	0.593602
H	-1.362236	0.068946	2.660072
H	-2.071317	-1.553164	2.618822
H	1.663113	-1.975954	-0.089601
H	0.848756	-1.459301	-1.554165
H	-3.461181	1.145984	1.628137
H	-1.947139	1.697529	0.946902
H	-4.388240	0.804858	-0.691511
H	-3.893652	2.470837	-0.417041
H	-2.874932	1.402592	-1.371256
H	1.254284	0.171075	2.367526
H	1.408852	3.296559	-1.432396
H	2.436009	2.289591	2.606679
H	-1.282124	-2.859284	-2.280237
H	-0.686159	-5.937510	0.408968

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	C15	1.732252
Cl2	C20	1.727125
O3	C9	1.426958
O3	C8	1.394106
O4	C10	1.417501
O4	C8	1.395398
N5	C11	1.437757
N5	N6	1.335135
N5	C19	1.332618
N6	C21	1.305726
N7	C21	1.345909
N7	C19	1.309719
C8	C12	1.529893
C8	C11	1.528858
C9	C10	1.535636
C9	C13	1.517176
C9	H22	1.093336
C10	H23	1.095340
C10	H24	1.088817
C11	H25	1.088409
C11	H26	1.088359
C12	C15	1.394003
C12	C16	1.391613
C13	C14	1.519055
C13	H27	1.093993
C13	H28	1.093831
C14	H29	1.091371
C14	H30	1.090052
C14	H31	1.089630
C15	C17	1.386733
C16	C18	1.384316
C16	H32	1.080685
C17	C20	1.383676
C17	H33	1.080892
C18	C20	1.383049
C18	H34	1.080725
C19	H35	1.077729
C21	H36	1.078428

Solvation input


CPCM Dielectric	-0.02776272Eh
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	-1777.71830946	Eh
Nuclear Repulsion	2043.01376048	Eh
Electronic Energy	-3820.73206994	Eh
One Electron Energy	-6499.38873285	Eh
Two Electron Energy	2678.65666291	Eh
Potential Energy	-3550.56346959	Eh
Kinetic Energy	1772.84516013	Eh
Virial Ratio	2.00274877
Dispersion correction	-0.021034348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.18983	20.00087	-0.18896
y	-8.92444	10.59447	1.67003
z	7.65314	-6.84577	0.80737
μ [Debye]			4.73932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71830946	Eh
Final Single Point Energy	-1777.73934381
CPCM Dielectric	-0.02776272	Eh
Nuclear Repulsion	2043.01376048	Eh
Dispersion correction	-0.021034348	Eh

Report data

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