etaconazole_RS_CONF85_octanol

Title:	etaconazole_RS_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437774
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_CONF85_octanol
Cl	0.763693	-1.375150	2.550259
Cl	4.415702	-1.472741	-1.330049
O	-2.014379	0.090992	-0.690537
O	-1.825443	-1.205498	1.137058
N	-0.542563	2.198269	0.645643
N	0.744847	2.452845	0.892428
N	-0.032774	3.821808	-0.698843
C	-1.219657	-0.159909	0.425408
C	-2.789743	-1.072518	-0.961112
C	-2.976686	-1.645519	0.433818
C	-1.224943	1.108145	1.293271
C	0.197914	-0.541862	0.006985
C	-4.058093	-0.701414	-1.706057
C	-4.875744	0.420143	-1.081994
C	1.140114	-1.069037	0.887299
C	0.613526	-0.301409	-1.298268
C	2.434612	-1.361267	0.486139
C	1.899886	-0.582165	-1.727300
C	-0.991602	3.017019	-0.310396
C	2.802137	-1.113717	-0.824784
C	1.006366	3.433178	0.067470
H	-2.206825	-1.772662	-1.573769
H	-3.883808	-1.274839	0.921758
H	-3.007710	-2.735752	0.433949
H	-0.735915	0.928668	2.247502
H	-2.257780	1.396648	1.493315
H	-4.662093	-1.609658	-1.781108
H	-3.795546	-0.433378	-2.731912
H	-5.772018	0.603145	-1.674597
H	-5.205800	0.186444	-0.069029
H	-4.318274	1.355368	-1.041277
H	-0.081787	0.121021	-2.009556
H	3.144506	-1.771563	1.190843
H	2.186427	-0.383823	-2.750658
H	-2.006016	2.998280	-0.676114
H	1.982514	3.890749	0.019684

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	1.732292
Cl2	C20	1.728520
O3	C8	1.392791
O3	C9	1.424133
O4	C8	1.402383
O4	C10	1.418987
N5	C19	1.336412
N5	N6	1.335341
N5	C11	1.439943
N6	C21	1.307670
N7	C19	1.310697
N7	C21	1.348362
C8	C11	1.536612
C8	C12	1.526589
C9	C10	1.519575
C9	H22	1.097881
C9	C13	1.517028
C10	H23	1.094696
C10	H24	1.090674
C11	H26	1.090873
C11	H25	1.087160
C12	C15	1.393057
C12	C16	1.390768
C13	H28	1.092315
C13	H27	1.093323
C13	C14	1.521807
C14	H31	1.089530
C14	H29	1.089943
C14	H30	1.090711
C15	C17	1.386381
C16	H32	1.080665
C16	C18	1.384780
C17	H33	1.081157
C17	C20	1.383790
C18	H34	1.081067
C18	C20	1.382440
C19	H35	1.078488
C21	H36	1.079129

Solvation input


CPCM Dielectric	-0.02373723Eh
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	-1777.72506401	Eh
Nuclear Repulsion	2052.37271243	Eh
Electronic Energy	-3830.09777645	Eh
One Electron Energy	-6518.70764742	Eh
Two Electron Energy	2688.60987098	Eh
Potential Energy	-3550.52555472	Eh
Kinetic Energy	1772.80049070	Eh
Virial Ratio	2.00277785
Dispersion correction	-0.021093221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.63406	33.22861	-2.40544
y	5.44874	-6.60552	-1.15677
z	-9.21413	8.63162	-0.58252
μ [Debye]			6.94409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72506401	Eh
Final Single Point Energy	-1777.74615723
CPCM Dielectric	-0.02373723	Eh
Nuclear Repulsion	2052.37271243	Eh
Dispersion correction	-0.021093221	Eh

Report data

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