etaconazole_RR_CONF22_water

Title:	etaconazole_RR_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437887
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_CONF22_water
Cl	-0.461279	1.204406	-2.380624
Cl	3.718392	2.672511	0.571780
O	-2.399639	0.014998	-0.484914
O	-1.633609	-1.163392	1.274835
N	0.133899	-2.615086	-0.538859
N	0.050468	-3.587310	0.373420
N	2.191713	-3.232395	-0.202525
C	-1.287843	-0.673906	0.008768
C	-3.277465	0.298945	0.604174
C	-3.004442	-0.881951	1.517737
C	-1.012776	-1.847021	-0.949573
C	-0.054825	0.216846	0.141910
C	-3.003889	1.651281	1.241607
C	-3.091754	2.806488	0.258228
C	0.385183	1.061496	-0.875598
C	0.727784	0.150578	1.291755
C	1.537481	1.823982	-0.750738
C	1.885144	0.894495	1.441753
C	1.412685	-2.411030	-0.860459
C	2.278781	1.731419	0.413133
C	1.302553	-3.925101	0.533956
H	-4.294593	0.276045	0.207147
H	-3.135469	-0.654206	2.575918
H	-3.629446	-1.744036	1.265582
H	-0.836411	-1.485375	-1.961388
H	-1.880789	-2.504832	-0.980995
H	-3.743789	1.786531	2.035270
H	-2.026906	1.649743	1.734306
H	-2.346218	2.721823	-0.532868
H	-4.075191	2.851935	-0.214630
H	-2.927263	3.758274	0.764212
H	0.432419	-0.500172	2.101562
H	1.850243	2.474538	-1.555483
H	2.467396	0.814374	2.348716
H	1.727348	-1.677959	-1.587118
H	1.588758	-4.714274	1.211351

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	1.732635
Cl2	C20	1.727224
O3	C8	1.397999
O3	C9	1.427346
O4	C8	1.400741
O4	C10	1.420350
N5	N6	1.335827
N5	C19	1.334301
N5	C11	1.439956
N6	C21	1.306748
N7	C19	1.309352
N7	C21	1.346422
C8	C11	1.539571
C8	C12	1.526925
C9	H22	1.092110
C9	C13	1.519861
C9	C10	1.517779
C10	H23	1.090313
C10	H24	1.094259
C11	H25	1.088881
C11	H26	1.089564
C12	C16	1.392484
C12	C15	1.393687
C13	H28	1.094189
C13	H27	1.093456
C13	C14	1.519624
C14	H31	1.090401
C14	H29	1.090333
C14	H30	1.092158
C15	C17	1.387359
C16	C18	1.383978
C16	H32	1.080048
C17	C20	1.383000
C17	H33	1.081045
C18	C20	1.383275
C18	H34	1.080749
C19	H35	1.079092
C21	H36	1.078690

Solvation input


CPCM Dielectric	-0.02762393Eh
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	-1777.71630315	Eh
Nuclear Repulsion	2077.30858587	Eh
Electronic Energy	-3855.02488902	Eh
One Electron Energy	-6568.39629683	Eh
Two Electron Energy	2713.37140781	Eh
Potential Energy	-3550.53777843	Eh
Kinetic Energy	1772.82147528	Eh
Virial Ratio	2.00276104
Dispersion correction	-0.022258166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.98598	22.08003	-1.90595
y	-2.43559	3.35509	0.91950
z	9.42328	-9.11671	0.30656
μ [Debye]			5.43500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71630315	Eh
Final Single Point Energy	-1777.73856132
CPCM Dielectric	-0.02762393	Eh
Nuclear Repulsion	2077.30858587	Eh
Dispersion correction	-0.022258166	Eh

Report data

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