ipconazole_RRR_CONF39_water

Title:	ipconazole_RRR_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208377
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RRR_CONF39_water
Cl	6.663343	-0.492420	0.241188
O	-1.691281	0.137905	-1.760256
N	-3.405552	1.657474	0.147136
N	-4.058700	1.569549	-1.016624
N	-5.511155	1.782027	0.675166
C	-1.513510	0.134608	-0.361811
C	-2.220036	-1.027723	0.383286
C	-0.021930	-0.075252	-0.051860
C	-1.387510	-1.185396	1.668712
C	0.007446	-0.590184	1.389257
C	-2.412371	-2.325894	-0.423115
C	-1.970596	1.486247	0.220402
C	0.887920	1.127836	-0.309590
C	-1.135508	-3.065776	-0.808694
C	-3.342073	-3.263783	0.344469
C	2.337194	0.753469	-0.176015
C	-4.282317	1.768446	1.139955
C	2.985630	0.060458	-1.196448
C	3.059107	1.051122	0.975614
C	4.311502	-0.326276	-1.078713
C	4.387390	0.672282	1.114619
C	-5.312572	1.653181	-0.645688
C	5.002203	-0.015892	0.082500
H	-3.236558	-0.723746	0.654348
H	0.311947	-0.875250	-0.717680
H	-1.327104	-2.226615	1.987180
H	-1.866170	-0.650905	2.490745
H	0.222881	0.226416	2.083096
H	0.800707	-1.324980	1.527861
H	-2.930668	-2.055735	-1.347953
H	-1.500077	2.308677	-0.319164
H	-1.698023	1.586613	1.271039
H	0.663372	1.934591	0.392392
H	0.704453	1.516963	-1.314747
H	-2.592964	0.433883	-1.953016
H	-1.379792	-4.033510	-1.250836
H	-0.546656	-2.524191	-1.546810
H	-0.495468	-3.262725	0.053798
H	-2.896481	-3.606577	1.280843
H	-3.573464	-4.152030	-0.245829
H	-4.288102	-2.777469	0.589830
H	-3.985134	1.846626	2.173818
H	2.450850	-0.181757	-2.107239
H	2.584619	1.592871	1.784658
H	4.796357	-0.859811	-1.884889
H	4.930377	0.916782	2.017394
H	-6.114813	1.620073	-1.365869

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	C23	1.735410
O2	C6	1.409703
O2	H35	0.968396
N3	C12	1.446992
N3	N4	1.337412
N3	C17	1.329181
N4	C22	1.310261
N5	C22	1.341899
N5	C17	1.313871
C6	C7	1.550923
C6	C12	1.541048
C6	C8	1.537830
C7	C11	1.540300
C7	C9	1.539571
C7	H24	1.095077
C8	C10	1.530633
C8	C13	1.530252
C8	H25	1.093063
C9	C10	1.542166
C9	H27	1.091116
C9	H26	1.090508
C10	H28	1.093005
C10	H29	1.090137
C11	C15	1.527471
C11	C14	1.525279
C11	H30	1.094049
C12	H31	1.090372
C12	H32	1.090049
C13	C16	1.502793
C13	H34	1.093353
C13	H33	1.092728
C14	H38	1.091940
C14	H36	1.091638
C14	H37	1.088520
C15	H39	1.092180
C15	H41	1.091638
C15	H40	1.091319
C16	C18	1.393563
C16	C19	1.391404
C17	H42	1.078565
C18	C20	1.386132
C18	H43	1.083604
C19	C21	1.388228
C19	H44	1.083136
C20	C23	1.386298
C20	H45	1.081510
C21	C23	1.384503
C21	H46	1.081489
C22	H47	1.078586

Solvation input


CPCM Dielectric	-0.03034670Eh
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	-1400.15945804	Eh
Nuclear Repulsion	2097.17459988	Eh
Electronic Energy	-3497.33405793	Eh
One Electron Energy	-6078.21391024	Eh
Two Electron Energy	2580.87985231	Eh
Potential Energy	-2795.43676018	Eh
Kinetic Energy	1395.27730214	Eh
Virial Ratio	2.00349906
Dispersion correction	-0.026726147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.63669	28.40876	-0.22794
y	-13.72978	14.10690	0.37712
z	3.05607	-1.87852	1.17755
μ [Debye]			3.19580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15945804	Eh
Final Single Point Energy	-1400.18618419
CPCM Dielectric	-0.0303467	Eh
Nuclear Repulsion	2097.17459988	Eh
Dispersion correction	-0.026726147	Eh

Report data

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