etaconazole_RS_CONF136_water

Title:	etaconazole_RS_CONF136_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209341
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_RS_CONF136_water
Cl	0.755155	-0.172837	2.135910
Cl	4.309161	-1.899343	-1.415123
O	-2.163331	-0.463805	-1.283482
O	-1.853076	-0.227339	0.901827
N	-0.432347	2.339202	0.294971
N	-0.782866	2.751196	1.515587
N	1.367467	3.247977	1.105712
C	-1.301662	0.095184	-0.330849
C	-2.801216	-1.606606	-0.704190
C	-2.345477	-1.548059	0.759827
C	-1.338044	1.610229	-0.552465
C	0.115511	-0.456383	-0.520392
C	-4.301969	-1.520647	-0.915247
C	-4.967880	-0.299499	-0.300122
C	1.072404	-0.579891	0.486080
C	0.512926	-0.788356	-1.814877
C	2.359155	-1.029854	0.217146
C	1.789432	-1.229968	-2.111651
C	0.849636	2.634105	0.071265
C	2.705845	-1.349607	-1.081471
C	0.324431	3.285172	1.956346
H	-2.420519	-2.512198	-1.184982
H	-3.153441	-1.698554	1.475226
H	-1.564231	-2.286586	0.967930
H	-2.347027	1.979523	-0.373599
H	-1.082074	1.822866	-1.589503
H	-4.738914	-2.432773	-0.500304
H	-4.506776	-1.552817	-1.988553
H	-4.565998	0.630534	-0.702539
H	-6.036958	-0.306562	-0.512315
H	-4.858316	-0.269984	0.784946
H	-0.194397	-0.699376	-2.627336
H	3.078562	-1.121144	1.018665
H	2.057668	-1.474696	-3.129560
H	1.352205	2.410109	-0.856911
H	0.383365	3.731451	2.936530

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	1.728664
Cl2	C20	1.727471
O3	C9	1.431248
O3	C8	1.400875
O4	C10	1.416659
O4	C8	1.388369
N5	C11	1.438693
N5	N6	1.335105
N5	C19	1.334351
N6	C21	1.305950
N7	C21	1.346434
N7	C19	1.309606
C8	C12	1.532492
C8	C11	1.531600
C9	C10	1.534429
C9	C13	1.517957
C9	H22	1.093704
C10	H24	1.095023
C10	H23	1.089610
C11	H25	1.089228
C11	H26	1.089120
C12	C15	1.394233
C12	C16	1.394215
C13	C14	1.520861
C13	H27	1.093194
C13	H28	1.093145
C14	H31	1.090985
C14	H29	1.090142
C14	H30	1.089956
C15	C17	1.389432
C16	C18	1.382955
C16	H32	1.080885
C17	C20	1.381609
C17	H33	1.080885
C18	C20	1.383979
C18	H34	1.080732
C19	H35	1.079009
C21	H36	1.078610

Solvation input


CPCM Dielectric	-0.03174427Eh
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	-1777.71544863	Eh
Nuclear Repulsion	2077.28335934	Eh
Electronic Energy	-3854.99880797	Eh
One Electron Energy	-6568.57054585	Eh
Two Electron Energy	2713.57173789	Eh
Potential Energy	-3550.54982281	Eh
Kinetic Energy	1772.83437418	Eh
Virial Ratio	2.00275326
Dispersion correction	-0.021930366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.70538	32.32394	-1.38144
y	-0.55607	-1.07429	-1.63037
z	-6.70542	4.84908	-1.85634
μ [Debye]			7.19490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71544863	Eh
Final Single Point Energy	-1777.737379
CPCM Dielectric	-0.03174427	Eh
Nuclear Repulsion	2077.28335934	Eh
Dispersion correction	-0.021930366	Eh

Report data

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