etaconazole_RS_CONF12_octanol

Title:	etaconazole_RS_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209431
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_CONF12_octanol
Cl	0.768897	-1.432097	2.510594
Cl	4.484037	-1.505208	-1.308546
O	-1.917208	0.182422	-0.744700
O	-1.783788	-1.195329	1.032231
N	-0.468794	2.220459	0.666064
N	0.823372	2.468388	0.895844
N	0.013608	3.888661	-0.633856
C	-1.150441	-0.130459	0.383716
C	-2.990016	-0.748425	-0.872750
C	-3.110490	-1.282477	0.543826
C	-1.137308	1.111335	1.295811
C	0.261038	-0.530212	-0.022431
C	-4.226527	-0.052558	-1.399227
C	-5.394618	-1.017389	-1.543916
C	1.179355	-1.091676	0.862435
C	0.699855	-0.275109	-1.317182
C	2.474634	-1.399307	0.475916
C	1.989050	-0.567784	-1.729475
C	-0.937186	3.069966	-0.253350
C	2.868018	-1.130713	-0.823108
C	1.068147	3.475633	0.098064
H	-2.695282	-1.553053	-1.558927
H	-3.798751	-0.677624	1.148455
H	-3.430649	-2.322630	0.593216
H	-0.626849	0.904428	2.233123
H	-2.163452	1.398376	1.530481
H	-4.001442	0.397249	-2.368773
H	-4.496189	0.764606	-0.724272
H	-6.257979	-0.516477	-1.981661
H	-5.142218	-1.858924	-2.191542
H	-5.711672	-1.424024	-0.581544
H	0.022016	0.167732	-2.032405
H	3.164654	-1.838208	1.183077
H	2.295575	-0.354735	-2.744012
H	-1.958339	3.060623	-0.600006
H	2.042920	3.936053	0.046524

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	1.732279
Cl2	C20	1.728414
O3	C9	1.426110
O3	C8	1.399696
O4	C10	1.416429
O4	C8	1.398445
N5	C11	1.440017
N5	C19	1.336554
N5	N6	1.335650
N6	C21	1.308018
N7	C21	1.348463
N7	C19	1.311128
C8	C11	1.540825
C8	C12	1.522180
C9	C10	1.518688
C9	C13	1.513396
C9	H22	1.097786
C10	H23	1.097783
C10	H24	1.089431
C11	H26	1.091070
C11	H25	1.087167
C12	C15	1.393390
C12	C16	1.390690
C13	C14	1.521930
C13	H28	1.093636
C13	H27	1.092250
C14	H31	1.091804
C14	H30	1.091470
C14	H29	1.089920
C15	C17	1.386283
C16	C18	1.384799
C16	H32	1.080332
C17	C20	1.383603
C17	H33	1.081128
C18	C20	1.382380
C18	H34	1.081033
C19	H35	1.078430
C21	H36	1.079271

Solvation input


CPCM Dielectric	-0.02432866Eh
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	-1777.72626990	Eh
Nuclear Repulsion	2035.44274666	Eh
Electronic Energy	-3813.16901656	Eh
One Electron Energy	-6484.86060431	Eh
Two Electron Energy	2671.69158775	Eh
Potential Energy	-3550.52147517	Eh
Kinetic Energy	1772.79520526	Eh
Virial Ratio	2.00278152
Dispersion correction	-0.020390463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.77254	35.14947	-2.62307
y	4.29506	-5.20262	-0.90756
z	-9.16990	8.82048	-0.34942
μ [Debye]			7.11080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7262699	Eh
Final Single Point Energy	-1777.74666037
CPCM Dielectric	-0.02432866	Eh
Nuclear Repulsion	2035.44274666	Eh
Dispersion correction	-0.020390463	Eh

Report data

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