etaconazole_RS_CONF104_octanol

Title:	etaconazole_RS_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209437
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_CONF104_octanol
Cl	0.699222	-1.552391	2.411715
Cl	4.417634	-1.754058	-1.397822
O	-1.841940	0.377329	-0.771006
O	-1.828119	-1.002311	0.976696
N	-0.503059	2.373059	0.653148
N	-1.310520	3.244977	0.045702
N	0.830399	3.842852	-0.222729
C	-1.103161	0.006398	0.349614
C	-2.684337	-0.707920	-1.161171
C	-2.437800	-1.747355	-0.061563
C	-1.024619	1.202482	1.307997
C	0.289972	-0.470756	-0.069626
C	-4.118631	-0.225371	-1.292111
C	-4.696739	0.412894	-0.038970
C	1.149001	-1.161262	0.785002
C	0.765871	-0.176392	-1.344006
C	2.415589	-1.560903	0.385835
C	2.026799	-0.559909	-1.768918
C	0.770855	2.740527	0.483006
C	2.841640	-1.256547	-0.895110
C	-0.469807	4.107156	-0.462553
H	-2.348958	-1.095478	-2.128236
H	-3.350402	-2.201348	0.325277
H	-1.779673	-2.550682	-0.409407
H	-0.398991	0.971104	2.168729
H	-2.022920	1.437308	1.675127
H	-4.724336	-1.084626	-1.593828
H	-4.172963	0.484404	-2.122029
H	-4.147856	1.311953	0.242543
H	-5.732603	0.707846	-0.210311
H	-4.696137	-0.264555	0.816796
H	0.137333	0.370651	-2.032494
H	3.057341	-2.100678	1.068408
H	2.361085	-0.315160	-2.767400
H	1.604550	2.190699	0.891928
H	-0.805648	4.966207	-1.022591

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	1.732477
Cl2	C20	1.727424
O3	C9	1.428155
O3	C8	1.392542
O4	C10	1.415904
O4	C8	1.391506
N5	C11	1.439133
N5	C19	1.336727
N5	N6	1.334625
N6	C21	1.307086
N7	C21	1.348298
N7	C19	1.310240
C8	C11	1.534693
C8	C12	1.531097
C9	C10	1.533083
C9	C13	1.518946
C9	H22	1.094484
C10	H24	1.095199
C10	H23	1.090228
C11	H26	1.089281
C11	H25	1.088947
C12	C15	1.394675
C12	C16	1.391824
C13	C14	1.520511
C13	H27	1.093723
C13	H28	1.093388
C14	H31	1.091455
C14	H30	1.090582
C14	H29	1.090334
C15	C17	1.386828
C16	C18	1.384765
C16	H32	1.080894
C17	C20	1.383825
C17	H33	1.081253
C18	C20	1.383044
C18	H34	1.081025
C19	H35	1.079155
C21	H36	1.079074

Solvation input


CPCM Dielectric	-0.02344773Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.72419490	Eh
Nuclear Repulsion	2053.00879072	Eh
Electronic Energy	-3830.73298562	Eh
One Electron Energy	-6519.55752854	Eh
Two Electron Energy	2688.82454292	Eh
Potential Energy	-3550.53174142	Eh
Kinetic Energy	1772.80754652	Eh
Virial Ratio	2.00277337
Dispersion correction	-0.021449371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.49709	31.60282	-0.89427
y	6.59747	-8.21283	-1.61537
z	-5.97500	5.71513	-0.25986
μ [Debye]			4.73938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7241949	Eh
Final Single Point Energy	-1777.74564427
CPCM Dielectric	-0.02344773	Eh
Nuclear Repulsion	2053.00879072	Eh
Dispersion correction	-0.021449371	Eh

Report data

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