etaconazole_RR_CONF113_octanol

Title:	etaconazole_RR_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437937
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RR_CONF113_octanol
Cl	2.015217	-0.136854	1.987864
Cl	2.717090	4.608456	-0.324195
O	-1.528949	-0.461334	-0.782619
O	-0.654110	-1.027637	1.201081
N	-0.187711	-2.955748	-0.825727
N	-0.055337	-3.877462	0.129754
N	-1.575795	-4.527167	-1.380142
C	-0.322468	-0.616876	-0.085710
C	-2.630775	-0.681934	0.101320
C	-1.968155	-0.573215	1.463195
C	0.515768	-1.702991	-0.771469
C	0.455801	0.698160	-0.104717
C	-3.770553	0.275212	-0.190570
C	-3.477933	1.755399	0.003427
C	1.496173	0.986704	0.776881
C	0.170485	1.648832	-1.081442
C	2.188824	2.188299	0.721641
C	0.853191	2.849443	-1.167952
C	-1.099272	-3.353879	-1.717732
C	1.855025	3.113011	-0.250945
C	-0.901389	-4.800821	-0.245158
H	-2.997036	-1.705237	-0.046271
H	-1.961237	0.450651	1.853084
H	-2.423133	-1.220424	2.213042
H	1.456017	-1.862884	-0.246964
H	0.753191	-1.385826	-1.786860
H	-4.105894	0.097265	-1.215512
H	-4.607745	-0.022563	0.446842
H	-4.327941	2.350593	-0.331998
H	-3.302863	2.013734	1.048140
H	-2.609958	2.082971	-0.568805
H	-0.609083	1.451616	-1.803182
H	2.981639	2.392035	1.427868
H	0.600856	3.563573	-1.939455
H	-1.370985	-2.771169	-2.583603
H	-1.037207	-5.710696	0.319004

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	1.731551
Cl2	C20	1.727680
O3	C9	1.429697
O3	C8	1.401953
O4	C8	1.390878
O4	C10	1.414891
N5	C11	1.437785
N5	N6	1.334175
N5	C19	1.336086
N6	C21	1.307270
N7	C19	1.310590
N7	C21	1.348295
C8	C12	1.528196
C8	C11	1.533803
C9	H22	1.096850
C9	C10	1.518416
C9	C13	1.516714
C10	H24	1.090025
C10	H23	1.095611
C11	H26	1.089946
C11	H25	1.088457
C12	C15	1.393860
C12	C16	1.392542
C13	C14	1.521254
C13	H27	1.092989
C13	H28	1.093551
C14	H30	1.090326
C14	H31	1.090015
C14	H29	1.090541
C15	C17	1.388037
C16	H32	1.080523
C16	C18	1.383849
C17	H33	1.081120
C17	C20	1.382909
C18	H34	1.081144
C18	C20	1.383489
C19	H35	1.078476
C21	H36	1.079165

Solvation input


CPCM Dielectric	-0.02490459Eh
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	-1777.72522372	Eh
Nuclear Repulsion	2029.08237637	Eh
Electronic Energy	-3806.80760009	Eh
One Electron Energy	-6471.71400520	Eh
Two Electron Energy	2664.90640511	Eh
Potential Energy	-3550.53213227	Eh
Kinetic Energy	1772.80690855	Eh
Virial Ratio	2.00277431
Dispersion correction	-0.020821003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.63551	27.72303	-0.91249
y	-6.23245	7.79331	1.56086
z	-5.34954	4.75359	-0.59595
μ [Debye]			4.83882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72522372	Eh
Final Single Point Energy	-1777.74604472
CPCM Dielectric	-0.02490459	Eh
Nuclear Repulsion	2029.08237637	Eh
Dispersion correction	-0.020821003	Eh

Report data

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