ipconazole_RSR_CONF148_water

Title:	ipconazole_RSR_CONF148_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208101
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_RSR_CONF148_water
Cl	5.363700	2.826275	-1.476600
O	-2.323358	0.402503	1.985383
N	-0.903189	-2.685777	0.715042
N	-1.439297	-3.315351	-0.332852
N	0.740408	-3.815353	-0.154398
C	-1.853001	-0.378197	0.900407
C	-2.801434	-0.350443	-0.312383
C	-0.578838	0.243590	0.298231
C	-2.552456	1.037718	-0.929062
C	-1.119048	1.431129	-0.510828
C	-4.268601	-0.760095	-0.118399
C	-1.648282	-1.759955	1.533078
C	0.504454	0.613121	1.307418
C	-5.115109	0.157516	0.762547
C	-4.933377	-0.913044	-1.485665
C	1.726676	1.167596	0.632666
C	0.391920	-2.991992	0.803771
C	2.622565	0.323818	-0.021076
C	1.980530	2.535600	0.613305
C	3.740306	0.822402	-0.671931
C	3.092692	3.055871	-0.033420
C	-0.419037	-3.975493	-0.818288
C	3.965694	2.190538	-0.671367
H	-2.387368	-1.083185	-1.011968
H	-0.159153	-0.479071	-0.411254
H	-3.272920	1.776497	-0.570844
H	-2.667580	1.009108	-2.011939
H	-0.483867	1.650873	-1.367878
H	-1.129548	2.337388	0.101015
H	-4.268487	-1.752710	0.346418
H	-2.607163	-2.214926	1.782244
H	-1.098846	-1.654427	2.469499
H	0.789291	-0.264629	1.894540
H	0.114088	1.344464	2.017403
H	-2.674282	1.235418	1.652124
H	-5.103889	1.192022	0.412481
H	-6.157034	-0.166819	0.743466
H	-4.798611	0.152184	1.803140
H	-4.373022	-1.591429	-2.132319
H	-5.015967	0.045156	-2.003780
H	-5.943607	-1.314390	-1.385762
H	1.032057	-2.617392	1.586843
H	2.453961	-0.747318	-0.024545
H	1.301625	3.214584	1.114522
H	4.427066	0.150865	-1.169148
H	3.273019	4.122317	-0.034359
H	-0.517108	-4.607603	-1.686708

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	1.734065
O2	C6	1.417004
O2	H35	0.963305
N3	C12	1.442738
N3	N4	1.334862
N3	C17	1.333772
N4	C22	1.308574
N5	C22	1.345625
N5	C17	1.310517
C6	C8	1.540366
C6	C7	1.539856
C6	C12	1.533440
C7	C9	1.539245
C7	C11	1.535586
C7	H24	1.094432
C8	C10	1.535139
C8	C13	1.525953
C8	H25	1.096241
C9	C10	1.544134
C9	H26	1.092329
C9	H27	1.089355
C10	H29	1.093512
C10	H28	1.089163
C11	C15	1.527985
C11	C14	1.527957
C11	H30	1.096056
C12	H32	1.090826
C12	H31	1.090200
C13	C16	1.502185
C13	H33	1.093750
C13	H34	1.091479
C14	H36	1.092188
C14	H37	1.091405
C14	H38	1.087673
C15	H40	1.092434
C15	H39	1.091955
C15	H41	1.091615
C16	C18	1.393541
C16	C19	1.391493
C17	H42	1.078565
C18	C20	1.386197
C18	H43	1.084330
C19	C21	1.387746
C19	H44	1.083120
C20	C23	1.386577
C20	H45	1.081585
C21	C23	1.384886
C21	H46	1.081585
C22	H47	1.078580

Solvation input


CPCM Dielectric	-0.02922476Eh
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	-1400.15741326	Eh
Nuclear Repulsion	2120.83911581	Eh
Electronic Energy	-3520.99652907	Eh
One Electron Energy	-6125.50084022	Eh
Two Electron Energy	2604.50431115	Eh
Potential Energy	-2795.42982155	Eh
Kinetic Energy	1395.27240829	Eh
Virial Ratio	2.00350111
Dispersion correction	-0.027562956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.31797	42.89763	-1.42035
y	-3.98022	4.88531	0.90509
z	3.98890	-3.17946	0.80944
μ [Debye]			4.74968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15741326	Eh
Final Single Point Energy	-1400.18497622
CPCM Dielectric	-0.02922476	Eh
Nuclear Repulsion	2120.83911581	Eh
Dispersion correction	-0.027562956	Eh

Report data

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