etaconazole_RS_CONF91_water

Title:	etaconazole_RS_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209282
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_CONF91_water
Cl	0.569358	-0.288300	-2.478169
Cl	3.972258	-3.749733	-0.286926
O	-1.391645	0.291105	-0.359199
O	-0.730556	0.445024	1.781976
N	-0.656680	2.904620	0.442875
N	-1.538511	3.301771	-0.478211
N	-2.014950	4.223009	1.512734
C	-0.281204	0.486363	0.449798
C	-2.391273	-0.372899	0.401911
C	-2.121119	0.159796	1.797514
C	0.314051	1.875361	0.181204
C	0.782946	-0.587618	0.235798
C	-3.760192	-0.040896	-0.145118
C	-3.985689	-0.553807	-1.558386
C	1.212301	-0.985858	-1.029562
C	1.390532	-1.192978	1.331975
C	2.187588	-1.957960	-1.199333
C	2.369522	-2.161866	1.192280
C	-0.963843	3.449183	1.621859
C	2.756485	-2.539613	-0.080738
C	-2.322002	4.089781	0.207714
H	-2.227111	-1.458903	0.370107
H	-2.694000	1.071617	2.001533
H	-2.336265	-0.567656	2.580208
H	0.656926	1.971294	-0.846375
H	1.173312	2.032513	0.832248
H	-3.903729	1.042855	-0.105946
H	-4.500609	-0.479697	0.528720
H	-3.273810	-0.120970	-2.261096
H	-3.884867	-1.639319	-1.608513
H	-4.987532	-0.301206	-1.905921
H	1.095754	-0.908020	2.331110
H	2.495579	-2.252929	-2.192586
H	2.817220	-2.610602	2.067596
H	-0.388139	3.276008	2.516673
H	-3.153405	4.598720	-0.254096

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	1.731596
Cl2	C20	1.727718
O3	C9	1.421072
O3	C8	1.387689
O4	C10	1.419599
O4	C8	1.406529
N5	C11	1.438807
N5	N6	1.335573
N5	C19	1.334504
N6	C21	1.305876
N7	C21	1.347259
N7	C19	1.309787
C8	C11	1.534857
C8	C12	1.526973
C9	C10	1.518043
C9	C13	1.511094
C9	H22	1.098802
C10	H23	1.096008
C10	H24	1.089993
C11	H26	1.089442
C11	H25	1.087513
C12	C15	1.394302
C12	C16	1.391842
C13	C14	1.520281
C13	H27	1.093917
C13	H28	1.093079
C14	H30	1.091336
C14	H31	1.090081
C14	H29	1.089918
C15	C17	1.387440
C16	C18	1.384442
C16	H32	1.079984
C17	C20	1.383192
C17	H33	1.080933
C18	C20	1.383115
C18	H34	1.080729
C19	H35	1.078015
C21	H36	1.078665

Solvation input


CPCM Dielectric	-0.02615940Eh
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	-1777.71794620	Eh
Nuclear Repulsion	2031.94482751	Eh
Electronic Energy	-3809.66277371	Eh
One Electron Energy	-6477.56189668	Eh
Two Electron Energy	2667.89912297	Eh
Potential Energy	-3550.55531846	Eh
Kinetic Energy	1772.83737226	Eh
Virial Ratio	2.00275297
Dispersion correction	-0.020614563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.37927	27.60995	0.23067
y	8.41486	-9.66359	-1.24873
z	7.87689	-6.74351	1.13337
μ [Debye]			4.32635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7179462	Eh
Final Single Point Energy	-1777.73856077
CPCM Dielectric	-0.0261594	Eh
Nuclear Repulsion	2031.94482751	Eh
Dispersion correction	-0.020614563	Eh

Report data

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