etaconazole_RS_CONF7_water

Title:	etaconazole_RS_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209294
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_CONF7_water
Cl	0.699771	-1.335382	2.537500
Cl	4.153607	-1.543557	-1.512534
O	-2.117355	0.431481	-0.505297
O	-1.947192	-0.857077	1.308775
N	-0.283791	2.356018	0.787606
N	1.022218	2.444990	1.055798
N	0.486285	3.762630	-0.679486
C	-1.276959	0.120612	0.562451
C	-2.786391	-0.773112	-0.870157
C	-2.910092	-1.489072	0.475140
C	-1.119134	1.374202	1.431522
C	0.079845	-0.369297	0.056234
C	-4.100549	-0.451109	-1.546073
C	-4.860835	-1.714009	-1.924039
C	1.017071	-1.002737	0.868299
C	0.457306	-0.099083	-1.255829
C	2.266840	-1.372604	0.395330
C	1.697960	-0.453875	-1.756195
C	-0.582587	3.136427	-0.252459
C	2.594443	-1.092632	-0.919210
C	1.434029	3.298302	0.156762
H	-2.155167	-1.355783	-1.553497
H	-3.901277	-1.360944	0.920001
H	-2.700969	-2.556695	0.394710
H	-0.665198	1.125628	2.387243
H	-2.101693	1.803975	1.626245
H	-3.905412	0.140005	-2.443714
H	-4.707903	0.165785	-0.878027
H	-5.126180	-2.308719	-1.048278
H	-5.788879	-1.464339	-2.437035
H	-4.276977	-2.349109	-2.592071
H	-0.231397	0.408543	-1.916203
H	2.973414	-1.865728	1.048014
H	1.954695	-0.228073	-2.781369
H	-1.579854	3.231674	-0.650058
H	2.466093	3.606963	0.104884

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	1.731347
Cl2	C20	1.728109
O3	C9	1.425404
O3	C8	1.393912
O4	C10	1.421809
O4	C8	1.400745
N5	C11	1.440968
N5	N6	1.336227
N5	C19	1.334186
N6	C21	1.306138
N7	C21	1.346525
N7	C19	1.310332
C8	C11	1.533519
C8	C12	1.528785
C9	C10	1.528962
C9	C13	1.512468
C9	H22	1.097681
C10	H23	1.093968
C10	H24	1.090881
C11	H26	1.089974
C11	H25	1.086853
C12	C15	1.392512
C12	C16	1.391762
C13	C14	1.521778
C13	H28	1.093491
C13	H27	1.092361
C14	H29	1.091350
C14	H31	1.091104
C14	H30	1.089388
C15	C17	1.386515
C16	C18	1.384004
C16	H32	1.080782
C17	C20	1.383374
C17	H33	1.080932
C18	C20	1.382836
C18	H34	1.080685
C19	H35	1.077821
C21	H36	1.078480

Solvation input


CPCM Dielectric	-0.02677691Eh
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	-1777.71772813	Eh
Nuclear Repulsion	2054.73752347	Eh
Electronic Energy	-3832.45525160	Eh
One Electron Energy	-6523.37209753	Eh
Two Electron Energy	2690.91684593	Eh
Potential Energy	-3550.54371855	Eh
Kinetic Energy	1772.82599041	Eh
Virial Ratio	2.00275929
Dispersion correction	-0.020976576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.37250	32.00573	-2.36677
y	1.17541	-2.22868	-1.05327
z	-10.59075	9.89673	-0.69402
μ [Debye]			6.81686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71772813	Eh
Final Single Point Energy	-1777.73870471
CPCM Dielectric	-0.02677691	Eh
Nuclear Repulsion	2054.73752347	Eh
Dispersion correction	-0.020976576	Eh

Report data

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