etaconazole_RS_CONF106_water

Title:	etaconazole_RS_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437766
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_CONF106_water
Cl	1.103590	0.090902	-2.335648
Cl	4.189167	-3.657091	-0.147584
O	-1.273166	0.248837	-0.587216
O	-1.056904	0.012878	1.628913
N	-0.794955	2.693638	0.733257
N	-1.289515	3.376072	-0.302311
N	-2.432247	3.853275	1.568757
C	-0.349950	0.296261	0.446707
C	-2.280378	-0.680344	-0.211064
C	-2.349273	-0.474093	1.295584
C	0.237605	1.706040	0.571055
C	0.782590	-0.713214	0.261474
C	-3.563727	-0.420372	-0.974882
C	-4.074015	1.012180	-0.923878
C	1.478676	-0.859095	-0.938032
C	1.190289	-1.503545	1.332176
C	2.521772	-1.763235	-1.073943
C	2.230954	-2.410669	1.226554
C	-1.492070	2.979439	1.834560
C	2.887350	-2.533685	0.015339
C	-2.262661	4.052525	0.247341
H	-1.941522	-1.702396	-0.426061
H	-3.101846	0.263953	1.588143
H	-2.549688	-1.402977	1.830672
H	0.826484	1.970974	-0.303695
H	0.901672	1.737747	1.434454
H	-4.316803	-1.103458	-0.573007
H	-3.417838	-0.719303	-2.015355
H	-4.248322	1.358476	0.095611
H	-3.378479	1.706358	-1.391801
H	-5.023507	1.087409	-1.454346
H	0.684708	-1.413895	2.282430
H	3.040599	-1.858920	-2.017467
H	2.520266	-3.007772	2.079717
H	-1.267384	2.559066	2.801208
H	-2.873472	4.729960	-0.328312

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	1.731044
Cl2	C20	1.727227
O3	C9	1.421036
O3	C8	1.386930
O4	C8	1.406308
O4	C10	1.420727
N5	C11	1.437998
N5	C19	1.334361
N5	N6	1.335180
N6	C21	1.306415
N7	C21	1.347071
N7	C19	1.310791
C8	C11	1.532371
C8	C12	1.528397
C9	H22	1.098015
C9	C10	1.522260
C9	C13	1.515912
C10	H23	1.093924
C10	H24	1.090555
C11	H26	1.089701
C11	H25	1.087270
C12	C15	1.394500
C12	C16	1.391849
C13	C14	1.521578
C13	H28	1.092349
C13	H27	1.093267
C14	H29	1.090716
C14	H30	1.088396
C14	H31	1.090225
C15	C17	1.387080
C16	C18	1.384563
C16	H32	1.080107
C17	H33	1.081006
C17	C20	1.383393
C18	H34	1.080796
C18	C20	1.383123
C19	H35	1.077778
C21	H36	1.078603

Solvation input


CPCM Dielectric	-0.02646217Eh
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	-1777.71783852	Eh
Nuclear Repulsion	2037.87050815	Eh
Electronic Energy	-3815.58834667	Eh
One Electron Energy	-6489.39664529	Eh
Two Electron Energy	2673.80829862	Eh
Potential Energy	-3550.54720718	Eh
Kinetic Energy	1772.82936866	Eh
Virial Ratio	2.00275744
Dispersion correction	-0.021381622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.89207	29.91617	0.02411
y	8.60814	-10.32641	-1.71827
z	6.82215	-5.86034	0.96181
μ [Debye]			5.00554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71783852	Eh
Final Single Point Energy	-1777.73922014
CPCM Dielectric	-0.02646217	Eh
Nuclear Repulsion	2037.87050815	Eh
Dispersion correction	-0.021381622	Eh

Report data

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