etaconazole_RS_CONF79_octanol

Title:	etaconazole_RS_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209374
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_CONF79_octanol
Cl	0.784451	-1.071889	2.678644
Cl	4.131870	-1.655298	-1.426636
O	-2.209582	0.079410	-0.488262
O	-1.913120	-0.940066	1.460172
N	-0.405234	2.270732	0.653256
N	-0.734825	2.841662	-0.506345
N	1.341143	3.429205	0.095811
C	-1.333878	-0.017747	0.586871
C	-2.764208	-1.215586	-0.702899
C	-2.640555	-1.874120	0.680294
C	-1.270614	1.331982	1.313990
C	0.051556	-0.463739	0.113519
C	-4.181547	-1.086105	-1.216879
C	-4.271826	-0.374716	-2.557785
C	1.039830	-0.944685	0.969416
C	0.384788	-0.335668	-1.232171
C	2.293954	-1.315067	0.506341
C	1.627455	-0.696278	-1.722793
C	0.837531	2.621511	0.995259
C	2.573083	-1.191430	-0.842920
C	0.339053	3.529474	-0.799808
H	-2.158824	-1.761679	-1.437598
H	-3.610183	-2.039019	1.155669
H	-2.117844	-2.832547	0.625992
H	-0.891387	1.187786	2.323859
H	-2.274304	1.750328	1.390058
H	-4.790548	-0.570137	-0.468495
H	-4.591327	-2.095697	-1.307881
H	-3.688186	-0.891420	-3.322297
H	-5.304142	-0.334052	-2.906122
H	-3.906831	0.650891	-2.497709
H	-0.346270	0.060881	-1.922477
H	3.040192	-1.689665	1.193159
H	1.848387	-0.588055	-2.775527
H	1.318961	2.277115	1.897544
H	0.403882	4.130133	-1.693862

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	1.732876
Cl2	C20	1.727922
O3	C9	1.425024
O3	C8	1.390039
O4	C10	1.417684
O4	C8	1.396012
N5	C11	1.437603
N5	C19	1.335843
N5	N6	1.333891
N6	C21	1.308595
N7	C21	1.347728
N7	C19	1.309581
C8	C11	1.534429
C8	C12	1.530490
C9	C10	1.536939
C9	C13	1.513205
C9	H22	1.097493
C10	H24	1.093050
C10	H23	1.092406
C11	H26	1.090043
C11	H25	1.088320
C12	C15	1.393038
C12	C16	1.392238
C13	C14	1.520610
C13	H27	1.094159
C13	H28	1.093379
C14	H29	1.091832
C14	H31	1.090275
C14	H30	1.090261
C15	C17	1.387245
C16	C18	1.383825
C16	H32	1.080842
C17	C20	1.383367
C17	H33	1.081163
C18	C20	1.383316
C18	H34	1.081098
C19	H35	1.079121
C21	H36	1.079040

Solvation input


CPCM Dielectric	-0.02363742Eh
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	-1777.72548030	Eh
Nuclear Repulsion	2060.86742754	Eh
Electronic Energy	-3838.59290783	Eh
One Electron Energy	-6535.52622354	Eh
Two Electron Energy	2696.93331571	Eh
Potential Energy	-3550.53586729	Eh
Kinetic Energy	1772.81038700	Eh
Virial Ratio	2.00277249
Dispersion correction	-0.021126287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.91439	30.52136	-1.39303
y	1.74610	-3.21132	-1.46522
z	-11.03631	11.09820	0.06190
μ [Debye]			5.14123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7254803	Eh
Final Single Point Energy	-1777.74660658
CPCM Dielectric	-0.02363742	Eh
Nuclear Repulsion	2060.86742754	Eh
Dispersion correction	-0.021126287	Eh

Report data

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