etaconazole_RS_CONF56_water

Title:	etaconazole_RS_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209303
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_CONF56_water
Cl	0.644148	-1.316322	2.445767
Cl	4.287552	-1.542360	-1.431266
O	-2.032612	0.381837	-0.769635
O	-1.948793	-0.927840	1.040017
N	-0.314092	2.314772	0.747453
N	-0.666805	3.098478	-0.274963
N	1.496799	3.405813	0.241340
C	-1.260571	0.074934	0.357593
C	-2.999101	-0.651158	-0.986770
C	-2.591069	-1.701429	0.040705
C	-1.186061	1.302115	1.278405
C	0.135271	-0.377563	-0.075806
C	-4.400570	-0.095673	-0.792893
C	-5.477120	-1.089238	-1.201761
C	1.037332	-0.996502	0.788406
C	0.575818	-0.115007	-1.369654
C	2.311032	-1.363028	0.381106
C	1.843650	-0.463823	-1.802694
C	0.976839	2.499879	1.029963
C	2.700784	-1.092758	-0.918592
C	0.446163	3.733238	-0.534092
H	-2.886000	-1.030621	-2.006614
H	-3.430087	-2.226443	0.495244
H	-1.907904	-2.444032	-0.384746
H	-0.805249	1.016616	2.256775
H	-2.184050	1.715370	1.417189
H	-4.501338	0.812465	-1.392063
H	-4.535845	0.198699	0.252228
H	-5.380570	-1.370432	-2.251715
H	-5.438852	-2.005518	-0.610405
H	-6.469491	-0.660352	-1.066394
H	-0.087122	0.376231	-2.066380
H	2.986829	-1.846683	1.072373
H	2.150732	-0.245472	-2.815670
H	1.484826	1.975892	1.824741
H	0.501366	4.473042	-1.317129

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	1.733125
Cl2	C20	1.727081
O3	C9	1.431198
O3	C8	1.400314
O4	C10	1.417598
O4	C8	1.394599
N5	C11	1.437955
N5	N6	1.335641
N5	C19	1.334384
N6	C21	1.307198
N7	C21	1.346231
N7	C19	1.308817
C8	C11	1.536040
C8	C12	1.530021
C9	C10	1.524882
C9	C13	1.519956
C9	H22	1.094014
C10	H24	1.095072
C10	H23	1.089127
C11	H26	1.089047
C11	H25	1.087996
C12	C15	1.394153
C12	C16	1.391783
C13	C14	1.520955
C13	H28	1.094181
C13	H27	1.092645
C14	H29	1.091236
C14	H30	1.091208
C14	H31	1.089526
C15	C17	1.386559
C16	C18	1.384411
C16	H32	1.079922
C17	C20	1.383534
C17	H33	1.080960
C18	C20	1.382705
C18	H34	1.080785
C19	H35	1.079020
C21	H36	1.078659

Solvation input


CPCM Dielectric	-0.02811495Eh
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	-1777.71702308	Eh
Nuclear Repulsion	2052.38544328	Eh
Electronic Energy	-3830.10246636	Eh
One Electron Energy	-6518.58363655	Eh
Two Electron Energy	2688.48117019	Eh
Potential Energy	-3550.54397780	Eh
Kinetic Energy	1772.82695472	Eh
Virial Ratio	2.00275834
Dispersion correction	-0.021092080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.04454	33.51418	-1.53036
y	2.41068	-3.89611	-1.48544
z	-7.46666	7.43524	-0.03142
μ [Debye]			5.42155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71702308	Eh
Final Single Point Energy	-1777.73811516
CPCM Dielectric	-0.02811495	Eh
Nuclear Repulsion	2052.38544328	Eh
Dispersion correction	-0.021092080	Eh

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