etaconazole_RR_CONF73_octanol

Title:	etaconazole_RR_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209576
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_CONF73_octanol
Cl	0.380287	1.085249	-2.187896
Cl	3.349984	4.208399	0.944480
O	-1.325260	-0.403274	-0.337218
O	-0.535111	-1.151188	1.624260
N	-0.185700	-2.971366	-0.531463
N	-0.826106	-3.159791	-1.686991
N	-1.362269	-4.767686	-0.224179
C	-0.152949	-0.687102	0.363004
C	-2.456624	-0.581202	0.509409
C	-1.827099	-0.637345	1.890859
C	0.639446	-1.813748	-0.312096
C	0.718982	0.561595	0.476896
C	-3.453320	0.540990	0.319464
C	-4.022903	0.610816	-1.088513
C	0.997815	1.400160	-0.601701
C	1.303771	0.880603	1.698468
C	1.802879	2.521390	-0.466357
C	2.110825	1.993965	1.862205
C	-0.519576	-3.933274	0.333992
C	2.349277	2.810447	0.771589
C	-1.515124	-4.247159	-1.458757
H	-2.934875	-1.539978	0.269206
H	-1.772473	0.355787	2.353950
H	-2.340045	-1.312404	2.574465
H	1.486966	-2.087903	0.316527
H	1.033601	-1.496569	-1.274754
H	-4.264230	0.384354	1.037010
H	-2.982159	1.491856	0.584799
H	-3.248439	0.829015	-1.824200
H	-4.499098	-0.329209	-1.374292
H	-4.777322	1.394579	-1.163311
H	1.126193	0.246128	2.555569
H	1.999005	3.156843	-1.318921
H	2.543707	2.213646	2.828170
H	-0.123313	-3.989737	1.335277
H	-2.147430	-4.688363	-2.213836

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	1.731047
Cl2	C20	1.727882
O3	C9	1.424226
O3	C8	1.394698
O4	C10	1.415748
O4	C8	1.397208
N5	C11	1.438425
N5	C19	1.336321
N5	N6	1.334492
N6	C21	1.307366
N7	C21	1.348516
N7	C19	1.310698
C8	C11	1.533943
C8	C12	1.527246
C9	C10	1.519164
C9	C13	1.512877
C9	H22	1.098031
C10	H23	1.097155
C10	H24	1.089098
C11	H25	1.090238
C11	H26	1.087507
C12	C15	1.394385
C12	C16	1.391396
C13	C14	1.520427
C13	H27	1.094067
C13	H28	1.093865
C14	H30	1.091823
C14	H31	1.090425
C14	H29	1.090248
C15	C17	1.386940
C16	C18	1.384818
C16	H32	1.081071
C17	C20	1.383696
C17	H33	1.081264
C18	C20	1.383093
C18	H34	1.081080
C19	H35	1.078325
C21	H36	1.079174

Solvation input


CPCM Dielectric	-0.02365261Eh
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	-1777.72736480	Eh
Nuclear Repulsion	2029.77095444	Eh
Electronic Energy	-3807.49831924	Eh
One Electron Energy	-6473.20773347	Eh
Two Electron Energy	2665.70941424	Eh
Potential Energy	-3550.53494898	Eh
Kinetic Energy	1772.80758418	Eh
Virial Ratio	2.00277514
Dispersion correction	-0.020316377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.64909	24.71248	0.06339
y	-12.15019	12.98599	0.83580
z	6.11763	-4.36633	1.75130
μ [Debye]			4.93504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7273648	Eh
Final Single Point Energy	-1777.74768117
CPCM Dielectric	-0.02365261	Eh
Nuclear Repulsion	2029.77095444	Eh
Dispersion correction	-0.020316377	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License