etaconazole_RR_CONF5_octanol

Title:	etaconazole_RR_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437913
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_CONF5_octanol
Cl	0.572887	-0.023980	2.960192
Cl	3.784232	2.794449	-0.220754
O	-1.968592	-0.478878	-0.738953
O	-1.983372	-0.211655	1.478783
N	0.005766	-2.566853	-0.465757
N	1.335682	-2.587812	-0.349023
N	0.716822	-3.260202	-2.392902
C	-1.180353	-0.605363	0.412594
C	-3.092890	0.358811	-0.458589
C	-2.827952	0.806439	0.976479
C	-0.831115	-2.085760	0.602363
C	0.071972	0.262411	0.284571
C	-3.207536	1.489932	-1.459748
C	-4.448780	2.334714	-1.208640
C	0.899076	0.565171	1.364593
C	0.452709	0.750403	-0.961217
C	2.036571	1.345015	1.219884
C	1.587341	1.523653	-1.137793
C	-0.349748	-2.963998	-1.691086
C	2.368917	1.820650	-0.036181
C	1.719384	-3.011236	-1.525308
H	-3.995815	-0.261358	-0.504047
H	-2.332867	1.785618	1.012321
H	-3.723887	0.849518	1.593758
H	-1.753679	-2.666896	0.627596
H	-0.304978	-2.249423	1.540501
H	-2.312759	2.117373	-1.410613
H	-3.248580	1.072900	-2.468932
H	-4.422105	2.825253	-0.233476
H	-4.541141	3.119139	-1.959995
H	-5.358156	1.732029	-1.250680
H	-0.150500	0.523148	-1.828169
H	2.653335	1.573764	2.077913
H	1.849540	1.886482	-2.121860
H	-1.376319	-3.028616	-2.016125
H	2.762017	-3.151418	-1.767471

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	1.731888
Cl2	C20	1.727851
O3	C8	1.401207
O3	C9	1.429816
O4	C8	1.391619
O4	C10	1.414970
N5	C19	1.336243
N5	N6	1.335194
N5	C11	1.439688
N6	C21	1.307731
N7	C19	1.310669
N7	C21	1.349012
C8	C11	1.532826
C8	C12	1.528967
C9	H22	1.096335
C9	C10	1.526428
C9	C13	1.514892
C10	H24	1.088847
C10	H23	1.097809
C11	H25	1.090633
C11	H26	1.087984
C12	C15	1.393633
C12	C16	1.391073
C13	H27	1.093948
C13	H28	1.092727
C13	C14	1.522300
C14	H31	1.091770
C14	H29	1.091918
C14	H30	1.090132
C15	C17	1.386720
C16	H32	1.080329
C16	C18	1.384371
C17	C20	1.383612
C17	H33	1.081174
C18	C20	1.382974
C18	H34	1.081102
C19	H35	1.078737
C21	H36	1.079527

Solvation input


CPCM Dielectric	-0.02343585Eh
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	-1777.72678076	Eh
Nuclear Repulsion	2051.46653810	Eh
Electronic Energy	-3829.19331886	Eh
One Electron Energy	-6516.81379428	Eh
Two Electron Energy	2687.62047542	Eh
Potential Energy	-3550.52487731	Eh
Kinetic Energy	1772.79809655	Eh
Virial Ratio	2.00278017
Dispersion correction	-0.020997041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.94273	28.58741	-2.35532
y	1.74359	-0.75954	0.98405
z	-12.26529	12.29837	0.03308
μ [Debye]			6.48880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72678076	Eh
Final Single Point Energy	-1777.7477778
CPCM Dielectric	-0.02343585	Eh
Nuclear Repulsion	2051.4665381	Eh
Dispersion correction	-0.020997041	Eh

Report data

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