etaconazole_RR_CONF13_water

Title:	etaconazole_RR_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209561
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_RR_CONF13_water
Cl	0.010032	0.287751	-1.923648
Cl	3.686826	2.936625	0.846841
O	-2.073618	-0.485464	-0.057809
O	-1.756788	-0.601134	2.142497
N	0.026362	-2.586208	-0.343956
N	1.352301	-2.457675	-0.446741
N	0.482802	-3.209949	-2.373927
C	-1.107213	-0.757385	0.911044
C	-3.044668	0.408220	0.498413
C	-2.640467	0.492757	1.972383
C	-0.687258	-2.229848	0.851878
C	0.093839	0.187542	0.821149
C	-3.063564	1.757942	-0.190876
C	-3.569416	1.709792	-1.622834
C	0.632371	0.690857	-0.361564
C	0.731972	0.543235	2.007844
C	1.731320	1.539495	-0.358318
C	1.833274	1.379487	2.039677
C	-0.474586	-3.023845	-1.500127
C	2.319960	1.879196	0.845156
C	1.573749	-2.837591	-1.677589
H	-4.022650	-0.071392	0.391118
H	-2.140992	1.441759	2.200065
H	-3.480825	0.375009	2.654097
H	-1.579776	-2.852080	0.916682
H	-0.054332	-2.461713	1.707203
H	-3.710706	2.412022	0.401371
H	-2.064161	2.201140	-0.151712
H	-4.589610	1.324348	-1.668699
H	-3.576597	2.706420	-2.064885
H	-2.943570	1.076519	-2.251218
H	0.357271	0.159805	2.946514
H	2.122043	1.923539	-1.290072
H	2.296585	1.634661	2.982143
H	-1.525915	-3.209365	-1.651379
H	2.571313	-2.862180	-2.087412

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	1.729135
Cl2	C20	1.728144
O3	C9	1.432129
O3	C8	1.395190
O4	C10	1.416483
O4	C8	1.401013
N5	C11	1.437451
N5	N6	1.336114
N5	C19	1.333869
N6	C21	1.307043
N7	C21	1.346738
N7	C19	1.309486
C8	C11	1.532322
C8	C12	1.530847
C9	C10	1.530723
C9	C13	1.515660
C9	H22	1.094527
C10	H23	1.096321
C10	H24	1.088485
C11	H25	1.089936
C11	H26	1.089008
C12	C15	1.393611
C12	C16	1.393548
C13	C14	1.519443
C13	H27	1.094244
C13	H28	1.093967
C14	H29	1.091543
C14	H30	1.090288
C14	H31	1.089763
C15	C17	1.388483
C16	C18	1.383184
C16	H32	1.080981
C17	C20	1.382116
C17	H33	1.080888
C18	C20	1.383276
C18	H34	1.080747
C19	H35	1.078234
C21	H36	1.078746

Solvation input


CPCM Dielectric	-0.02873121Eh
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	-1777.71659325	Eh
Nuclear Repulsion	2093.64806520	Eh
Electronic Energy	-3871.36465845	Eh
One Electron Energy	-6601.61770213	Eh
Two Electron Energy	2730.25304368	Eh
Potential Energy	-3550.53511632	Eh
Kinetic Energy	1772.81852307	Eh
Virial Ratio	2.00276287
Dispersion correction	-0.022096489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.15103	24.09131	-2.05972
y	-1.03622	1.80141	0.76519
z	4.13809	-2.25528	1.88282
μ [Debye]			7.35496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71659325	Eh
Final Single Point Energy	-1777.73868974
CPCM Dielectric	-0.02873121	Eh
Nuclear Repulsion	2093.6480652	Eh
Dispersion correction	-0.022096489	Eh

Report data

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