etaconazole_RS_CONF45_water

Title:	etaconazole_RS_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209311
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_CONF45_water
Cl	1.839413	-0.242244	2.114514
Cl	3.823948	-3.669182	-1.448253
O	-1.464582	0.332003	-0.912539
O	-0.971109	0.092034	1.269652
N	-0.783290	2.761758	0.458427
N	-1.708522	3.321734	-0.326122
N	-2.066321	3.865850	1.822580
C	-0.421322	0.379081	0.008260
C	-2.563192	-0.366645	-0.334000
C	-2.376817	-0.053263	1.137657
C	0.166779	1.798366	-0.029554
C	0.661159	-0.642864	-0.323306
C	-3.863070	0.122311	-0.928495
C	-4.004203	-0.188790	-2.409987
C	1.695389	-0.974028	0.550774
C	0.650876	-1.273017	-1.563389
C	2.669747	-1.901115	0.214918
C	1.609712	-2.204167	-1.925450
C	-1.020808	3.082136	1.731397
C	2.613740	-2.511326	-1.025621
C	-2.445443	3.972652	0.534152
H	-2.451788	-1.444904	-0.510578
H	-2.895329	0.869123	1.424832
H	-2.716164	-0.857356	1.790002
H	0.446379	2.057935	-1.049074
H	1.064466	1.867485	0.581294
H	-3.954011	1.197410	-0.753033
H	-4.675396	-0.355183	-0.374820
H	-4.973477	0.139982	-2.783600
H	-3.239424	0.311206	-3.003745
H	-3.925642	-1.260060	-2.599419
H	-0.127680	-1.036887	-2.274179
H	3.458413	-2.140607	0.914004
H	1.566821	-2.677761	-2.895862
H	-0.401618	2.745007	2.547009
H	-3.292965	4.560446	0.218729

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	1.732493
Cl2	C20	1.727383
O3	C9	1.424697
O3	C8	1.392293
O4	C10	1.419348
O4	C8	1.405621
N5	C11	1.438360
N5	N6	1.336093
N5	C19	1.333983
N6	C21	1.306453
N7	C21	1.347289
N7	C19	1.309817
C8	C11	1.536770
C8	C12	1.525147
C9	C10	1.516152
C9	C13	1.510690
C9	H22	1.098286
C10	H23	1.096412
C10	H24	1.089622
C11	H25	1.088565
C11	H26	1.088005
C12	C15	1.394029
C12	C16	1.391044
C13	C14	1.520369
C13	H27	1.093113
C13	H28	1.092900
C14	H31	1.090723
C14	H30	1.089693
C14	H29	1.089573
C15	C17	1.386241
C16	C18	1.384736
C16	H32	1.080338
C17	C20	1.383630
C17	H33	1.080774
C18	C20	1.382791
C18	H34	1.080662
C19	H35	1.078089
C21	H36	1.078558

Solvation input


CPCM Dielectric	-0.02561434Eh
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	-1777.71872175	Eh
Nuclear Repulsion	2025.80878686	Eh
Electronic Energy	-3803.52750861	Eh
One Electron Energy	-6465.16446748	Eh
Two Electron Energy	2661.63695888	Eh
Potential Energy	-3550.55491098	Eh
Kinetic Energy	1772.83618923	Eh
Virial Ratio	2.00275408
Dispersion correction	-0.020597451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.88795	31.69652	-0.19142
y	8.95937	-10.18375	-1.22437
z	-8.94702	8.35255	-0.59447
μ [Debye]			3.49358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71872175	Eh
Final Single Point Energy	-1777.7393192
CPCM Dielectric	-0.02561434	Eh
Nuclear Repulsion	2025.80878686	Eh
Dispersion correction	-0.020597451	Eh

Report data

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