etaconazole_RS_CONF54_octanol

Title:	etaconazole_RS_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437790
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_CONF54_octanol
Cl	0.660425	-1.481527	2.425272
Cl	4.386264	-1.648581	-1.376929
O	-1.903874	0.380748	-0.785588
O	-1.886634	-0.976293	0.994861
N	-0.374246	2.331302	0.701067
N	-0.971245	3.180224	-0.137993
N	1.207156	3.666260	0.049799
C	-1.167447	0.025530	0.348378
C	-2.972573	-0.547076	-0.979983
C	-2.600827	-1.666485	-0.016139
C	-1.083508	1.230564	1.297862
C	0.226151	-0.444885	-0.072597
C	-4.307866	0.119377	-0.688791
C	-5.491047	-0.749062	-1.087665
C	1.099738	-1.103562	0.791963
C	0.694637	-0.164076	-1.352909
C	2.375797	-1.480271	0.399745
C	1.964307	-0.525168	-1.770765
C	0.924610	2.630171	0.799998
C	2.795956	-1.186310	-0.885139
C	0.012573	3.961287	-0.501057
H	-2.947047	-0.890549	-2.018546
H	-3.455151	-2.164139	0.442309
H	-1.974704	-2.427028	-0.495955
H	-0.578207	0.958580	2.223172
H	-2.090460	1.560355	1.552026
H	-4.349315	1.064289	-1.236554
H	-4.370397	0.371151	0.374717
H	-6.432029	-0.236999	-0.885544
H	-5.470661	-0.987891	-2.152892
H	-5.514844	-1.692637	-0.539117
H	0.054295	0.355664	-2.051067
H	3.028989	-1.994352	1.091295
H	2.293193	-0.289612	-2.773291
H	1.609248	2.080737	1.427857
H	-0.137382	4.782275	-1.185156

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	1.733076
Cl2	C20	1.727609
O3	C8	1.397993
O3	C9	1.428553
O4	C10	1.417236
O4	C8	1.392415
N5	C19	1.336464
N5	C11	1.439042
N5	N6	1.334578
N6	C21	1.307583
N7	C19	1.310004
N7	C21	1.348151
C8	C11	1.536448
C8	C12	1.529910
C9	H22	1.094184
C9	C10	1.523242
C9	C13	1.520513
C10	H24	1.095755
C10	H23	1.089818
C11	H25	1.088808
C11	H26	1.089639
C12	C15	1.394444
C12	C16	1.391952
C13	H27	1.092987
C13	H28	1.094692
C13	C14	1.520922
C14	H29	1.090187
C14	H31	1.091698
C14	H30	1.091862
C15	C17	1.387109
C16	H32	1.080552
C16	C18	1.384577
C17	H33	1.081286
C17	C20	1.383428
C18	H34	1.081069
C18	C20	1.383142
C19	H35	1.079265
C21	H36	1.079120

Solvation input


CPCM Dielectric	-0.02398213Eh
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	-1777.72490785	Eh
Nuclear Repulsion	2040.71426820	Eh
Electronic Energy	-3818.43917605	Eh
One Electron Energy	-6495.11559227	Eh
Two Electron Energy	2676.67641622	Eh
Potential Energy	-3550.52476273	Eh
Kinetic Energy	1772.79985488	Eh
Virial Ratio	2.00277812
Dispersion correction	-0.020714086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.12671	33.77013	-1.35659
y	4.36291	-5.81228	-1.44937
z	-7.17890	7.09943	-0.07946
μ [Debye]			5.05001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72490785	Eh
Final Single Point Energy	-1777.74562194
CPCM Dielectric	-0.02398213	Eh
Nuclear Repulsion	2040.7142682	Eh
Dispersion correction	-0.020714086	Eh

Report data

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