etaconazole_RS_CONF2_water

Title:	etaconazole_RS_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209331
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_CONF2_water
Cl	0.356116	-0.607854	-2.673246
Cl	4.451427	-1.725085	0.546853
O	-2.041894	-0.625100	-0.947925
O	-1.907002	0.119365	1.159052
N	-0.312305	2.407101	0.157627
N	0.925798	2.624023	-0.296927
N	0.710361	3.404166	1.795926
C	-1.261978	0.150734	-0.079503
C	-3.011485	-1.361381	-0.196807
C	-2.544904	-1.146401	1.236593
C	-1.253944	1.602635	-0.578041
C	0.162146	-0.389164	0.044146
C	-4.410088	-0.839245	-0.482377
C	-5.489040	-1.708331	0.145897
C	0.951875	-0.726221	-1.051840
C	0.754456	-0.466630	1.301071
C	2.266087	-1.143913	-0.908118
C	2.065186	-0.876241	1.475973
C	-0.418185	2.863824	1.407280
C	2.810687	-1.214436	0.361666
C	1.493572	3.224175	0.715055
H	-2.941721	-2.414685	-0.482211
H	-3.352132	-1.082869	1.964672
H	-1.846246	-1.925301	1.559155
H	-2.253237	2.025879	-0.473779
H	-0.979876	1.645343	-1.628946
H	-4.557091	-0.806529	-1.564541
H	-4.500327	0.189582	-0.120462
H	-5.444152	-2.732716	-0.227631
H	-5.402906	-1.749893	1.233026
H	-6.480493	-1.318370	-0.082813
H	0.184251	-0.196373	2.178363
H	2.855336	-1.401376	-1.776951
H	2.491055	-0.924292	2.468200
H	-1.327938	2.801381	1.982255
H	2.518983	3.555526	0.668983

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	1.731444
Cl2	C20	1.728318
O3	C9	1.430523
O3	C8	1.401551
O4	C10	1.419540
O4	C8	1.396803
N5	C11	1.440506
N5	N6	1.336628
N5	C19	1.334706
N6	C21	1.306391
N7	C21	1.346885
N7	C19	1.310203
C8	C11	1.535129
C8	C12	1.528041
C9	C10	1.522678
C9	C13	1.519956
C9	H22	1.093514
C10	H24	1.094922
C10	H23	1.088923
C11	H25	1.090226
C11	H26	1.086894
C12	C15	1.392288
C12	C16	1.391651
C13	C14	1.521242
C13	H28	1.094354
C13	H27	1.092593
C14	H30	1.091328
C14	H29	1.091285
C14	H31	1.089659
C15	C17	1.386462
C16	C18	1.384336
C16	H32	1.080654
C17	C20	1.383443
C17	H33	1.080913
C18	C20	1.382689
C18	H34	1.080827
C19	H35	1.078029
C21	H36	1.078603

Solvation input


CPCM Dielectric	-0.02712796Eh
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	-1777.71722694	Eh
Nuclear Repulsion	2053.66519467	Eh
Electronic Energy	-3831.38242161	Eh
One Electron Energy	-6521.33734967	Eh
Two Electron Energy	2689.95492806	Eh
Potential Energy	-3550.53644536	Eh
Kinetic Energy	1772.81921842	Eh
Virial Ratio	2.00276284
Dispersion correction	-0.021062783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.61484	33.24629	-2.36855
y	-0.84744	-0.35733	-1.20477
z	8.29267	-7.69769	0.59498
μ [Debye]			6.92168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71722694	Eh
Final Single Point Energy	-1777.73828973
CPCM Dielectric	-0.02712796	Eh
Nuclear Repulsion	2053.66519467	Eh
Dispersion correction	-0.021062783	Eh

Report data

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