etaconazole_RS_CONF107_octanol

Title:	etaconazole_RS_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437814
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_RS_CONF107_octanol
Cl	0.616360	-1.514895	2.449247
Cl	4.453701	-1.585596	-1.244452
O	-1.923265	0.238488	-0.842472
O	-1.904788	-1.083279	0.948486
N	-0.503454	2.268334	0.627428
N	-1.133567	3.099053	-0.205237
N	1.027422	3.659552	-0.025544
C	-1.197413	-0.072535	0.305373
C	-2.717457	-0.888173	-1.217149
C	-2.463102	-1.882299	-0.078324
C	-1.175642	1.149138	1.231947
C	0.222286	-0.508370	-0.067391
C	-4.164771	-0.463650	-1.397875
C	-4.802475	0.186333	-0.180049
C	1.089972	-1.135875	0.825824
C	0.719180	-0.218060	-1.334700
C	2.388290	-1.472980	0.472717
C	2.010241	-0.542508	-1.715028
C	0.784958	2.611018	0.720861
C	2.836068	-1.171900	-0.801353
C	-0.179292	3.915093	-0.569667
H	-2.345412	-1.294230	-2.163036
H	-3.368778	-2.355481	0.301689
H	-1.769120	-2.672573	-0.383486
H	-0.671328	0.908024	2.166269
H	-2.197375	1.442512	1.470624
H	-4.728984	-1.354134	-1.689255
H	-4.224555	0.219041	-2.249896
H	-5.847002	0.424479	-0.384101
H	-4.789462	-0.461535	0.698135
H	-4.305986	1.120283	0.084310
H	0.084093	0.282370	-2.052060
H	3.037930	-1.961119	1.186018
H	2.360418	-0.300836	-2.708801
H	1.491467	2.084173	1.343822
H	-0.360395	4.733208	-1.249566

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	1.733051
Cl2	C20	1.727489
O3	C8	1.393250
O3	C9	1.428457
O4	C8	1.391250
O4	C10	1.415799
N5	C19	1.336476
N5	C11	1.438708
N5	N6	1.334342
N6	C21	1.307429
N7	C19	1.309707
N7	C21	1.348158
C8	C11	1.533460
C8	C12	1.531160
C9	H22	1.094533
C9	C13	1.519078
C9	C10	1.532940
C10	H24	1.095111
C10	H23	1.090211
C11	H25	1.088773
C11	H26	1.089483
C12	C15	1.394444
C12	C16	1.391853
C13	H27	1.093709
C13	C14	1.520607
C13	H28	1.093426
C14	H31	1.090252
C14	H29	1.090590
C14	H30	1.091380
C15	C17	1.387067
C16	H32	1.080912
C16	C18	1.384469
C17	H33	1.081254
C17	C20	1.383622
C18	H34	1.081025
C18	C20	1.383086
C19	H35	1.079259
C21	H36	1.079061

Solvation input


CPCM Dielectric	-0.02382022Eh
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	-1777.72452734	Eh
Nuclear Repulsion	2057.75989468	Eh
Electronic Energy	-3835.48442202	Eh
One Electron Energy	-6529.15838395	Eh
Two Electron Energy	2693.67396194	Eh
Potential Energy	-3550.53346652	Eh
Kinetic Energy	1772.80893917	Eh
Virial Ratio	2.00277277
Dispersion correction	-0.021560658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.86934	31.80249	-1.06685
y	5.03640	-6.64372	-1.60733
z	-6.84557	6.63575	-0.20982
μ [Debye]			4.93246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72452734	Eh
Final Single Point Energy	-1777.746088
CPCM Dielectric	-0.02382022	Eh
Nuclear Repulsion	2057.75989468	Eh
Dispersion correction	-0.021560658	Eh

Report data

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