etaconazole_RS_CONF67_water

Title:	etaconazole_RS_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209296
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_CONF67_water
Cl	0.604972	-1.067822	2.591159
Cl	4.240056	-1.591951	-1.266850
O	-2.113009	0.286828	-0.747419
O	-2.003115	-0.873151	1.145577
N	-0.324168	2.318748	0.697710
N	-0.506533	2.964750	-0.456298
N	1.575002	3.303808	0.314398
C	-1.329832	0.090622	0.394148
C	-2.856777	-0.907004	-1.011250
C	-2.533863	-1.788022	0.202146
C	-1.290667	1.387686	1.214247
C	0.075947	-0.368948	-0.000322
C	-4.326839	-0.561612	-1.162017
C	-5.145894	-1.750882	-1.639933
C	0.991185	-0.892005	0.911277
C	0.507426	-0.218438	-1.314791
C	2.269596	-1.272691	0.533414
C	1.778035	-0.588374	-1.721834
C	0.922130	2.515740	1.130705
C	2.649221	-1.118770	-0.788132
C	0.653151	3.540149	-0.637610
H	-2.488343	-1.368333	-1.933563
H	-3.410977	-2.263960	0.640464
H	-1.805677	-2.567192	-0.042815
H	-1.022019	1.170577	2.245828
H	-2.278238	1.847039	1.218551
H	-4.425919	0.256897	-1.879274
H	-4.713258	-0.195468	-0.206057
H	-5.103803	-2.587215	-0.939651
H	-6.194548	-1.477685	-1.754194
H	-4.793237	-2.113116	-2.607118
H	-0.163705	0.200227	-2.050243
H	2.956273	-1.678607	1.262936
H	2.076060	-0.461584	-2.752979
H	1.299262	2.089785	2.047553
H	0.841670	4.169449	-1.493180

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	1.732650
Cl2	C20	1.727376
O3	C9	1.431095
O3	C8	1.398227
O4	C10	1.417302
O4	C8	1.395283
N5	C11	1.437987
N5	N6	1.335032
N5	C19	1.333997
N6	C21	1.307220
N7	C21	1.346100
N7	C19	1.309065
C8	C11	1.535080
C8	C12	1.530695
C9	C10	1.533883
C9	C13	1.517600
C9	H22	1.095093
C10	H24	1.094242
C10	H23	1.089940
C11	H26	1.089183
C11	H25	1.087873
C12	C15	1.393651
C12	C16	1.391638
C13	C14	1.521058
C13	H28	1.094185
C13	H27	1.092809
C14	H29	1.091613
C14	H31	1.091342
C14	H30	1.089664
C15	C17	1.386375
C16	C18	1.384552
C16	H32	1.080086
C17	C20	1.383579
C17	H33	1.080970
C18	C20	1.382781
C18	H34	1.080812
C19	H35	1.079016
C21	H36	1.078683

Solvation input


CPCM Dielectric	-0.02860846Eh
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	-1777.71747964	Eh
Nuclear Repulsion	2059.09373363	Eh
Electronic Energy	-3836.81121327	Eh
One Electron Energy	-6532.02954749	Eh
Two Electron Energy	2695.21833422	Eh
Potential Energy	-3550.54366632	Eh
Kinetic Energy	1772.82618668	Eh
Virial Ratio	2.00275904
Dispersion correction	-0.021249549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.81048	32.31777	-1.49270
y	-0.65773	-0.85723	-1.51496
z	-9.71426	9.67047	-0.04379
μ [Debye]			5.40703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71747964	Eh
Final Single Point Energy	-1777.73872919
CPCM Dielectric	-0.02860846	Eh
Nuclear Repulsion	2059.09373363	Eh
Dispersion correction	-0.021249549	Eh

Report data

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