etaconazole_RR_CONF58_octanol

Title:	etaconazole_RR_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437909
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_CONF58_octanol
Cl	2.261900	-0.488854	1.749195
Cl	3.046642	4.509452	0.086022
O	-1.551547	-0.215161	-0.653075
O	-0.608584	-1.010223	1.223127
N	-0.430839	-2.773953	-0.983941
N	-1.271828	-2.945008	-2.006620
N	-1.474993	-4.622369	-0.537432
C	-0.325945	-0.510393	-0.049828
C	-2.617867	-0.482722	0.255705
C	-1.890795	-0.535643	1.586451
C	0.387154	-1.596918	-0.866918
C	0.536878	0.748275	0.015543
C	-3.692147	0.577458	0.161134
C	-4.376411	0.627417	-1.195864
C	1.698735	0.834296	0.782249
C	0.188353	1.867193	-0.735214
C	2.473490	1.984528	0.810809
C	0.943342	3.027573	-0.726365
C	-0.569441	-3.776383	-0.111259
C	2.084555	3.075066	0.053536
C	-1.873492	-4.064501	-1.698700
H	-3.050439	-1.463276	0.017840
H	-1.830986	0.454286	2.056918
H	-2.335714	-1.231574	2.296581
H	1.335116	-1.870297	-0.406688
H	0.601380	-1.227377	-1.868440
H	-4.432967	0.358616	0.935803
H	-3.263652	1.553193	0.407915
H	-3.681644	0.899851	-1.990988
H	-4.816198	-0.337455	-1.455716
H	-5.180175	1.364339	-1.197337
H	-0.700891	1.839802	-1.347840
H	3.367664	2.024432	1.417350
H	0.638934	3.877976	-1.320425
H	0.009180	-3.853264	0.795658
H	-2.623340	-4.501589	-2.339826

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	1.732878
Cl2	C20	1.727463
O3	C9	1.426362
O3	C8	1.397558
O4	C8	1.396470
O4	C10	1.414672
N5	C19	1.336282
N5	C11	1.438130
N5	N6	1.335064
N6	C21	1.307700
N7	C21	1.348541
N7	C19	1.310473
C8	C12	1.527410
C8	C11	1.535149
C9	H22	1.097809
C9	C10	1.517340
C9	C13	1.512284
C10	H24	1.089292
C10	H23	1.097668
C11	H26	1.088807
C11	H25	1.088660
C12	C16	1.391791
C12	C15	1.394686
C13	H28	1.093877
C13	H27	1.093992
C13	C14	1.520578
C14	H29	1.090479
C14	H31	1.090455
C14	H30	1.091748
C15	C17	1.387117
C16	C18	1.384402
C16	H32	1.080192
C17	H33	1.081218
C17	C20	1.383476
C18	C20	1.383065
C18	H34	1.081091
C19	H35	1.078523
C21	H36	1.079055

Solvation input


CPCM Dielectric	-0.02274843Eh
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	-1777.72787648	Eh
Nuclear Repulsion	2020.46642027	Eh
Electronic Energy	-3798.19429675	Eh
One Electron Energy	-6454.40254149	Eh
Two Electron Energy	2656.20824474	Eh
Potential Energy	-3550.53275637	Eh
Kinetic Energy	1772.80487989	Eh
Virial Ratio	2.00277695
Dispersion correction	-0.020250342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.48030	31.10827	-0.37203
y	-7.35851	8.61851	1.26000
z	-6.22942	6.77478	0.54536
μ [Debye]			3.61564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72787648	Eh
Final Single Point Energy	-1777.74812682
CPCM Dielectric	-0.02274843	Eh
Nuclear Repulsion	2020.46642027	Eh
Dispersion correction	-0.020250342	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License