etaconazole_RR_CONF51_octanol

Title:	etaconazole_RR_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437911
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_CONF51_octanol
Cl	0.407609	0.894285	-2.219239
Cl	2.813563	4.412462	0.975873
O	-1.327591	-0.673946	-0.380903
O	-0.557674	-1.290083	1.611188
N	0.017172	-3.106937	-0.524315
N	-0.468266	-3.376186	-1.737485
N	-1.044197	-4.983239	-0.289340
C	-0.160321	-0.820830	0.358402
C	-2.399143	-0.369581	0.507700
C	-1.846243	-0.768755	1.884127
C	0.739332	-1.890104	-0.264878
C	0.603702	0.498785	0.482334
C	-2.827890	1.084780	0.440562
C	-3.334037	1.512913	-0.926162
C	0.877311	1.323678	-0.608133
C	1.069911	0.915100	1.725196
C	1.554259	2.525113	-0.466261
C	1.748709	2.110036	1.897210
C	-0.340957	-4.067419	0.331525
C	1.978124	2.911058	0.793333
C	-1.092325	-4.509194	-1.549963
H	-3.239255	-1.007903	0.219406
H	-1.786416	0.089942	2.561657
H	-2.437705	-1.544989	2.369556
H	1.567605	-2.093779	0.414119
H	1.164568	-1.553282	-1.206973
H	-3.620464	1.219106	1.183563
H	-2.003494	1.730715	0.757555
H	-2.555613	1.440506	-1.685648
H	-4.176298	0.898938	-1.251867
H	-3.674461	2.548865	-0.904340
H	0.899332	0.294894	2.594142
H	1.746614	3.147301	-1.329232
H	2.088955	2.404143	2.880217
H	-0.059611	-4.066200	1.372301
H	-1.597568	-5.019389	-2.355545

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	1.732242
Cl2	C20	1.727858
O3	C9	1.424948
O3	C8	1.389484
O4	C10	1.416576
O4	C8	1.395550
N5	C19	1.335382
N5	C11	1.438577
N5	N6	1.334139
N6	C21	1.307028
N7	C19	1.311010
N7	C21	1.347667
C8	C11	1.530098
C8	C12	1.529861
C9	C13	1.517728
C9	C10	1.536096
C9	H22	1.093781
C10	H24	1.089958
C10	H23	1.095439
C11	H25	1.090209
C11	H26	1.087114
C12	C15	1.394428
C12	C16	1.391178
C13	H28	1.094233
C13	H27	1.094654
C13	C14	1.519018
C14	H29	1.089957
C14	H31	1.090670
C14	H30	1.091995
C15	C17	1.386302
C16	C18	1.385001
C16	H32	1.081120
C17	H33	1.081128
C17	C20	1.383905
C18	H34	1.081004
C18	C20	1.383044
C19	H35	1.078133
C21	H36	1.079135

Solvation input


CPCM Dielectric	-0.02502144Eh
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	-1777.72654484	Eh
Nuclear Repulsion	2043.50517520	Eh
Electronic Energy	-3821.23172005	Eh
One Electron Energy	-6500.59658149	Eh
Two Electron Energy	2679.36486144	Eh
Potential Energy	-3550.54203115	Eh
Kinetic Energy	1772.81548631	Eh
Virial Ratio	2.00277020
Dispersion correction	-0.021008939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.09212	21.09385	0.00173
y	-8.63464	9.89421	1.25957
z	6.91517	-5.05351	1.86166
μ [Debye]			5.71328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72654484	Eh
Final Single Point Energy	-1777.74755378
CPCM Dielectric	-0.02502144	Eh
Nuclear Repulsion	2043.5051752	Eh
Dispersion correction	-0.021008939	Eh

Report data

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