etaconazole_RR_CONF100_octanol

Title:	etaconazole_RR_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209627
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_CONF100_octanol
Cl	0.356068	1.011093	-2.443188
Cl	3.022497	4.371024	0.713691
O	-1.405327	-0.486196	-0.635918
O	-0.700971	-1.051064	1.422036
N	-0.031609	-3.056666	-0.408631
N	-0.912076	-3.428202	-1.340650
N	-0.771753	-4.980631	0.267318
C	-0.270191	-0.667485	0.149223
C	-2.593484	-0.704975	0.113145
C	-2.080913	-1.368426	1.388494
C	0.623220	-1.777493	-0.439214
C	0.550582	0.613121	0.259513
C	-3.380980	0.578763	0.323757
C	-2.656770	1.688184	1.070447
C	0.868853	1.410019	-0.838505
C	1.042664	1.011027	1.499283
C	1.623729	2.566913	-0.707068
C	1.802390	2.157010	1.657405
C	0.037527	-3.988485	0.546769
C	2.082385	2.931307	0.545685
C	-1.326791	-4.587182	-0.896972
H	-3.216292	-1.403691	-0.451659
H	-2.553683	-0.982168	2.293432
H	-2.231551	-2.451874	1.371404
H	1.537699	-1.852467	0.148251
H	0.906634	-1.551378	-1.465249
H	-3.704781	0.949708	-0.652356
H	-4.296395	0.305965	0.857052
H	-1.797962	2.059528	0.511684
H	-3.327083	2.534372	1.226336
H	-2.305354	1.375741	2.055435
H	0.824958	0.417027	2.375080
H	1.847860	3.171579	-1.574942
H	2.165265	2.437222	2.636608
H	0.686373	-3.903316	1.404296
H	-2.054212	-5.175816	-1.434564

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	1.731213
Cl2	C20	1.727664
O3	C9	1.421505
O3	C8	1.392065
O4	C10	1.416363
O4	C8	1.397411
N5	C11	1.437366
N5	C19	1.336359
N5	N6	1.334886
N6	C21	1.308462
N7	C21	1.348496
N7	C19	1.310489
C8	C11	1.541609
C8	C12	1.525052
C9	C10	1.526241
C9	C13	1.520688
C9	H22	1.093205
C10	H24	1.094003
C10	H23	1.091613
C11	H25	1.089499
C11	H26	1.088209
C12	C15	1.393552
C12	C16	1.391942
C13	C14	1.520803
C13	H28	1.093987
C13	H27	1.093272
C14	H31	1.091474
C14	H30	1.090713
C14	H29	1.089800
C15	C17	1.387630
C16	C18	1.384003
C16	H32	1.080395
C17	C20	1.382946
C17	H33	1.081231
C18	C20	1.383421
C18	H34	1.081219
C19	H35	1.078706
C21	H36	1.079183

Solvation input


CPCM Dielectric	-0.02352973Eh
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	-1777.72320564	Eh
Nuclear Repulsion	2048.02064691	Eh
Electronic Energy	-3825.74385255	Eh
One Electron Energy	-6509.70250480	Eh
Two Electron Energy	2683.95865225	Eh
Potential Energy	-3550.52580502	Eh
Kinetic Energy	1772.80259938	Eh
Virial Ratio	2.00277561
Dispersion correction	-0.021902311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.01850	20.94977	-0.06873
y	-11.12303	11.77153	0.64850
z	11.19019	-9.91693	1.27326
μ [Debye]			3.63616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72320564	Eh
Final Single Point Energy	-1777.74510795
CPCM Dielectric	-0.02352973	Eh
Nuclear Repulsion	2048.02064691	Eh
Dispersion correction	-0.021902311	Eh

Report data

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