etaconazole_RR_CONF3_water

Title:	etaconazole_RR_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437882
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_RR_CONF3_water
Cl	-0.492575	1.027808	-2.398965
Cl	3.698804	2.579045	0.497683
O	-2.466125	-0.029899	-0.406946
O	-1.688118	-1.177488	1.359575
N	0.114174	-2.598666	-0.509362
N	1.247457	-2.320589	-1.160934
N	1.665491	-3.623016	0.617467
C	-1.354430	-0.719535	0.075944
C	-3.228412	0.432824	0.705864
C	-2.947256	-0.643051	1.746844
C	-1.121215	-1.933835	-0.838330
C	-0.100620	0.150204	0.163164
C	-2.850137	1.836954	1.148839
C	-3.003259	2.875605	0.050617
C	0.351641	0.943134	-0.888485
C	0.681858	0.118427	1.313562
C	1.509975	1.699038	-0.793390
C	1.849312	0.852434	1.434033
C	0.382853	-3.361869	0.551678
C	2.249810	1.645165	0.374353
C	2.140953	-2.956820	-0.451651
H	-4.275487	0.421656	0.395432
H	-2.876867	-0.244457	2.760163
H	-3.705792	-1.429451	1.734921
H	-1.072465	-1.637444	-1.882915
H	-1.950611	-2.632109	-0.725664
H	-3.505307	2.090138	1.987123
H	-1.831111	1.852954	1.546268
H	-2.765199	3.872248	0.424550
H	-2.341510	2.675392	-0.792574
H	-4.027194	2.903177	-0.329341
H	0.377112	-0.494165	2.149184
H	1.831280	2.312971	-1.623122
H	2.430654	0.801608	2.343725
H	-0.376369	-3.718699	1.228450
H	3.184818	-2.948537	-0.723040

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	1.732461
Cl2	C20	1.728272
O3	C8	1.394506
O3	C9	1.426022
O4	C8	1.403131
O4	C10	1.421629
N5	C19	1.334344
N5	N6	1.336489
N5	C11	1.440974
N6	C21	1.306219
N7	C19	1.310605
N7	C21	1.346438
C8	C11	1.537794
C8	C12	1.528428
C9	H22	1.092181
C9	C13	1.520164
C9	C10	1.523219
C10	H23	1.091168
C10	H24	1.092677
C11	H25	1.086914
C11	H26	1.090036
C12	C16	1.391653
C12	C15	1.392567
C13	H28	1.093901
C13	H27	1.093650
C13	C14	1.519320
C14	H29	1.090778
C14	H31	1.092507
C14	H30	1.090398
C15	C17	1.386424
C16	C18	1.384279
C16	H32	1.080001
C17	C20	1.383431
C17	H33	1.081021
C18	C20	1.382658
C18	H34	1.080778
C19	H35	1.077853
C21	H36	1.078599

Solvation input


CPCM Dielectric	-0.02734958Eh
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	-1777.71626912	Eh
Nuclear Repulsion	2091.78606672	Eh
Electronic Energy	-3869.50233584	Eh
One Electron Energy	-6597.75097339	Eh
Two Electron Energy	2728.24863755	Eh
Potential Energy	-3550.53864049	Eh
Kinetic Energy	1772.82237137	Eh
Virial Ratio	2.00276051
Dispersion correction	-0.022695918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.07169	21.58290	-2.48879
y	-1.45785	1.83654	0.37869
z	10.63921	-9.43375	1.20546
μ [Debye]			7.09459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71626912	Eh
Final Single Point Energy	-1777.73896504
CPCM Dielectric	-0.02734958	Eh
Nuclear Repulsion	2091.78606672	Eh
Dispersion correction	-0.022695918	Eh

Report data

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