etaconazole_RR_CONF20_octanol

Title:	etaconazole_RR_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209618
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_RR_CONF20_octanol
Cl	0.512660	0.876388	-2.425086
Cl	3.072431	4.373422	0.671744
O	-1.309920	-0.563134	-0.607018
O	-0.657059	-1.045725	1.484439
N	-0.034871	-3.067255	-0.412380
N	-0.046535	-3.944001	0.594853
N	-1.393394	-4.630849	-1.057232
C	-0.190644	-0.698695	0.211908
C	-2.467420	-0.401785	0.204569
C	-2.069933	-1.169421	1.457462
C	0.694949	-1.830588	-0.332183
C	0.622765	0.590822	0.297748
C	-2.810365	1.061820	0.442917
C	-4.189133	1.220922	1.066836
C	0.976414	1.342659	-0.821634
C	1.069000	1.045900	1.535232
C	1.726820	2.504510	-0.716084
C	1.819813	2.201283	1.669564
C	-0.849096	-3.484696	-1.386132
C	2.140267	2.925042	0.535233
C	-0.869055	-4.864970	0.163123
H	-3.293557	-0.890138	-0.318486
H	-2.479321	-0.746296	2.376376
H	-2.364211	-2.222119	1.406705
H	1.550518	-1.978876	0.324701
H	1.076976	-1.584266	-1.321608
H	-2.056058	1.530576	1.082210
H	-2.779439	1.586232	-0.515268
H	-4.264045	0.718333	2.033022
H	-4.422851	2.272537	1.232735
H	-4.967319	0.809344	0.421136
H	0.823170	0.489514	2.428181
H	1.981316	3.070631	-1.601306
H	2.144897	2.525978	2.648158
H	-1.000993	-2.936831	-2.302635
H	-1.095477	-5.743733	0.746992

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	1.733071
Cl2	C20	1.727822
O3	C9	1.422854
O3	C8	1.393483
O4	C10	1.418535
O4	C8	1.399038
N5	C11	1.438198
N5	C19	1.336193
N5	N6	1.335417
N6	C21	1.308096
N7	C21	1.348707
N7	C19	1.310764
C8	C11	1.536715
C8	C12	1.527042
C9	C10	1.522170
C9	C13	1.522025
C9	H22	1.092967
C10	H24	1.094234
C10	H23	1.091346
C11	H26	1.088844
C11	H25	1.088799
C12	C15	1.394038
C12	C16	1.391973
C13	C14	1.521706
C13	H27	1.094261
C13	H28	1.092741
C14	H31	1.091741
C14	H29	1.091661
C14	H30	1.089973
C15	C17	1.387137
C16	C18	1.384440
C16	H32	1.080442
C17	C20	1.383322
C17	H33	1.081147
C18	C20	1.383194
C18	H34	1.081089
C19	H35	1.078521
C21	H36	1.079071

Solvation input


CPCM Dielectric	-0.02291339Eh
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	-1777.72629279	Eh
Nuclear Repulsion	2029.95319003	Eh
Electronic Energy	-3807.67948282	Eh
One Electron Energy	-6473.32238606	Eh
Two Electron Energy	2665.64290324	Eh
Potential Energy	-3550.52308866	Eh
Kinetic Energy	1772.79679587	Eh
Virial Ratio	2.00278063
Dispersion correction	-0.020755733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.71829	24.28580	-0.43248
y	-10.02451	11.26819	1.24368
z	10.45691	-9.98714	0.46978
μ [Debye]			3.55349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72629279	Eh
Final Single Point Energy	-1777.74704852
CPCM Dielectric	-0.02291339	Eh
Nuclear Repulsion	2029.95319003	Eh
Dispersion correction	-0.020755733	Eh

Report data

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