etaconazole_RS_CONF120_water

Title:	etaconazole_RS_CONF120_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209345
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_RS_CONF120_water
Cl	0.913071	-0.092668	2.154455
Cl	4.213178	-1.996318	-1.548244
O	-2.218621	-0.479107	-1.066994
O	-1.770176	-0.172518	1.094939
N	-0.402440	2.362868	0.348734
N	-0.706376	2.805114	1.571400
N	1.421989	3.304322	1.061441
C	-1.297666	0.102260	-0.181363
C	-2.980885	-1.469886	-0.368383
C	-2.335199	-1.469573	1.015487
C	-1.335628	1.611389	-0.447214
C	0.100398	-0.467783	-0.443281
C	-4.449958	-1.090738	-0.357471
C	-5.043055	-0.927223	-1.747649
C	1.118937	-0.565234	0.503868
C	0.411812	-0.849812	-1.747634
C	2.381329	-1.040686	0.170666
C	1.662224	-1.317423	-2.108181
C	0.867380	2.659746	0.065793
C	2.640987	-1.412418	-1.134357
C	0.414170	3.357716	1.952614
H	-2.846392	-2.433537	-0.867953
H	-3.048868	-1.590461	1.829450
H	-1.566930	-2.244851	1.108286
H	-2.338998	1.986539	-0.249931
H	-1.109517	1.791784	-1.497391
H	-4.584925	-0.172475	0.222333
H	-4.986307	-1.877660	0.179108
H	-4.571379	-0.112025	-2.296156
H	-4.928243	-1.837923	-2.338492
H	-6.109073	-0.706942	-1.689746
H	-0.345121	-0.781903	-2.515997
H	3.149690	-1.112316	0.927634
H	1.862606	-1.601977	-3.131386
H	1.331742	2.412808	-0.876239
H	0.508103	3.831098	2.917196

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	1.729201
Cl2	C20	1.727433
O3	C9	1.432043
O3	C8	1.403741
O4	C10	1.417009
O4	C8	1.388422
N5	C11	1.438434
N5	N6	1.335242
N5	C19	1.334404
N6	C21	1.306260
N7	C21	1.346380
N7	C19	1.309345
C8	C11	1.532837
C8	C12	1.532362
C9	C10	1.527091
C9	C13	1.517250
C9	H22	1.093747
C10	H24	1.095402
C10	H23	1.089253
C11	H26	1.089284
C11	H25	1.089224
C12	C16	1.394368
C12	C15	1.394277
C13	C14	1.520229
C13	H27	1.094347
C13	H28	1.093084
C14	H30	1.091628
C14	H31	1.090078
C14	H29	1.089902
C15	C17	1.389501
C16	C18	1.382818
C16	H32	1.080713
C17	C20	1.381554
C17	H33	1.080976
C18	C20	1.383956
C18	H34	1.080774
C19	H35	1.078904
C21	H36	1.078579

Solvation input


CPCM Dielectric	-0.03122766Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.71579294	Eh
Nuclear Repulsion	2064.42616418	Eh
Electronic Energy	-3842.14195712	Eh
One Electron Energy	-6542.82197886	Eh
Two Electron Energy	2700.68002174	Eh
Potential Energy	-3550.54702855	Eh
Kinetic Energy	1772.83123562	Eh
Virial Ratio	2.00275523
Dispersion correction	-0.021228260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.63186	33.04247	-1.58939
y	-1.16358	-0.41689	-1.58047
z	-8.47292	6.79247	-1.68045
μ [Debye]			7.12065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71579294	Eh
Final Single Point Energy	-1777.7370212
CPCM Dielectric	-0.03122766	Eh
Nuclear Repulsion	2064.42616418	Eh
Dispersion correction	-0.021228260	Eh

Report data

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