etaconazole_RS_CONF48_octanol

Title:	etaconazole_RS_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437793
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RS_CONF48_octanol
Cl	1.474968	0.334164	-2.179550
Cl	4.181271	-3.705939	-0.003048
O	-1.112512	0.350948	-0.811892
O	-1.282555	-0.158146	1.353360
N	-0.845151	2.612083	0.883811
N	-1.127276	3.424790	-0.136578
N	-2.507240	3.818286	1.581904
C	-0.382018	0.248468	0.370678
C	-2.372087	-0.302587	-0.670940
C	-2.262143	-0.952056	0.706584
C	0.181969	1.610827	0.787262
C	0.768400	-0.749894	0.232255
C	-3.506130	0.700623	-0.800312
C	-4.864098	0.021524	-0.892442
C	1.631003	-0.778740	-0.862544
C	1.017161	-1.653494	1.261315
C	2.678511	-1.684600	-0.943961
C	2.055562	-2.567568	1.207230
C	-1.679084	2.852799	1.899577
C	2.877543	-2.576571	0.094709
C	-2.128105	4.128181	0.325251
H	-2.460675	-1.061977	-1.454419
H	-3.181371	-0.906747	1.290560
H	-1.945332	-1.998439	0.642174
H	0.923549	1.959184	0.071814
H	0.678759	1.512551	1.752851
H	-3.339440	1.305312	-1.694852
H	-3.490195	1.387555	0.051136
H	-5.084366	-0.583014	-0.010082
H	-5.660970	0.760105	-0.981531
H	-4.925867	-0.633827	-1.763424
H	0.384137	-1.649601	2.137755
H	3.329421	-1.688497	-1.807260
H	2.215620	-3.257173	2.024272
H	-1.638674	2.319435	2.835932
H	-2.596551	4.904120	-0.260296

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	1.731302
Cl2	C20	1.727639
O3	C8	1.393770
O3	C9	1.426010
O4	C10	1.417111
O4	C8	1.393544
N5	N6	1.334646
N5	C11	1.437641
N5	C19	1.336102
N6	C21	1.307556
N7	C21	1.348686
N7	C19	1.311077
C8	C11	1.532203
C8	C12	1.529493
C9	C13	1.519612
C9	H22	1.094696
C9	C10	1.526915
C10	H24	1.095187
C10	H23	1.089982
C11	H26	1.090330
C11	H25	1.087731
C12	C15	1.394095
C12	C16	1.391883
C13	H27	1.092537
C13	H28	1.094118
C13	C14	1.521098
C14	H29	1.092036
C14	H31	1.091746
C14	H30	1.090158
C15	C17	1.387258
C16	C18	1.384461
C16	H32	1.081148
C17	H33	1.081196
C17	C20	1.383496
C18	H34	1.081079
C18	C20	1.383270
C19	H35	1.078365
C21	H36	1.079068

Solvation input


CPCM Dielectric	-0.02471963Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.72706957	Eh
Nuclear Repulsion	2024.37620681	Eh
Electronic Energy	-3802.10327638	Eh
One Electron Energy	-6462.39757254	Eh
Two Electron Energy	2660.29429616	Eh
Potential Energy	-3550.52597766	Eh
Kinetic Energy	1772.79890809	Eh
Virial Ratio	2.00277988
Dispersion correction	-0.020621623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.80811	32.64384	-0.16426
y	6.68269	-8.44512	-1.76244
z	5.63164	-4.74203	0.88961
μ [Debye]			5.03544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72706957	Eh
Final Single Point Energy	-1777.7476912
CPCM Dielectric	-0.02471963	Eh
Nuclear Repulsion	2024.37620681	Eh
Dispersion correction	-0.020621623	Eh

Report data

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