etaconazole_RS_CONF32_water

Title:	etaconazole_RS_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437749
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_CONF32_water
Cl	-0.078973	0.704972	-1.848356
Cl	4.269935	-2.175637	-0.838686
O	-2.070297	0.046516	0.111917
O	-1.655847	-1.148379	1.931145
N	-0.327360	2.172066	1.178880
N	0.994764	2.355282	1.120440
N	-0.067617	3.880466	-0.137650
C	-1.106703	-0.173417	1.081918
C	-2.605994	-1.233318	-0.207301
C	-2.474491	-1.988286	1.124701
C	-0.919727	1.090551	1.920527
C	0.224591	-0.670301	0.511433
C	-4.021567	-1.096182	-0.717992
C	-4.122706	-0.312370	-2.016809
C	0.746281	-0.330093	-0.734486
C	1.012471	-1.478567	1.328880
C	1.983261	-0.798854	-1.158314
C	2.254189	-1.945691	0.939835
C	-0.940986	3.077286	0.415881
C	2.726423	-1.602040	-0.314776
C	1.096633	3.384400	0.321668
H	-1.985298	-1.709821	-0.977141
H	-3.435175	-2.119385	1.627164
H	-2.016397	-2.970254	0.989515
H	-0.283590	0.876763	2.777315
H	-1.890018	1.417076	2.294543
H	-4.642739	-0.637584	0.056935
H	-4.411367	-2.106492	-0.867675
H	-3.793842	0.719828	-1.895515
H	-3.513136	-0.764018	-2.801022
H	-5.153134	-0.289813	-2.372515
H	0.650136	-1.754960	2.309192
H	2.360032	-0.528999	-2.134903
H	2.835359	-2.567771	1.605562
H	-2.012795	3.125964	0.311225
H	2.056805	3.804456	0.066692

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	1.730061
Cl2	C20	1.727983
O3	C8	1.384841
O3	C9	1.423674
O4	C10	1.423367
O4	C8	1.404741
N5	C11	1.438963
N5	N6	1.336037
N5	C19	1.333465
N6	C21	1.306713
N7	C21	1.346303
N7	C19	1.309301
C8	C11	1.528346
C8	C12	1.531238
C9	C10	1.536717
C9	H22	1.097712
C9	C13	1.511112
C10	H24	1.091965
C10	H23	1.092048
C11	H25	1.088330
C11	H26	1.089941
C12	C16	1.393653
C12	C15	1.392916
C13	H27	1.093928
C13	H28	1.093195
C13	C14	1.520367
C14	H29	1.090090
C14	H31	1.090329
C14	H30	1.091124
C15	C17	1.389060
C16	C18	1.382543
C16	H32	1.081060
C17	H33	1.080974
C17	C20	1.381649
C18	H34	1.080710
C18	C20	1.383889
C19	H35	1.078006
C21	H36	1.078606

Solvation input


CPCM Dielectric	-0.02783663Eh
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	-1777.71661648	Eh
Nuclear Repulsion	2083.46811891	Eh
Electronic Energy	-3861.18473539	Eh
One Electron Energy	-6581.10080588	Eh
Two Electron Energy	2719.91607049	Eh
Potential Energy	-3550.55359838	Eh
Kinetic Energy	1772.83698190	Eh
Virial Ratio	2.00275244
Dispersion correction	-0.021646321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.28523	27.47426	-1.81097
y	-2.93370	1.04496	-1.88874
z	4.62328	-3.78243	0.84086
μ [Debye]			6.98601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71661648	Eh
Final Single Point Energy	-1777.7382628
CPCM Dielectric	-0.02783663	Eh
Nuclear Repulsion	2083.46811891	Eh
Dispersion correction	-0.021646321	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License