ipconazole_RSR_CONF212_water

Title:	ipconazole_RSR_CONF212_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436496
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RSR_CONF212_water
Cl	5.011802	3.403879	-0.539899
O	-2.019450	-1.372650	1.366745
N	-0.633479	-2.928015	-0.651803
N	0.471557	-2.736465	-1.379355
N	0.883783	-4.161732	0.302393
C	-1.980133	-0.943757	0.023763
C	-3.250950	-0.150903	-0.442394
C	-0.783901	0.031836	-0.146411
C	-2.702510	1.173657	-0.997301
C	-1.410094	1.420382	-0.234012
C	-4.360340	0.024102	0.612676
C	-1.843712	-2.173058	-0.886514
C	0.317687	-0.082365	0.910274
C	-4.047025	1.013162	1.731371
C	-5.663725	0.425022	-0.075060
C	1.496594	0.784849	0.567527
C	-0.368390	-3.768971	0.346972
C	2.398180	0.395013	-0.421237
C	1.708690	2.004170	1.203544
C	3.478372	1.190887	-0.768713
C	2.783907	2.816857	0.870874
C	1.347490	-3.494361	-0.769969
C	3.661211	2.400569	-0.116147
H	-3.717645	-0.713343	-1.258580
H	-0.332382	-0.177519	-1.122378
H	-3.414184	1.997437	-0.916100
H	-2.477855	1.064178	-2.061477
H	-0.757087	2.138761	-0.731600
H	-1.614168	1.811139	0.766533
H	-4.550862	-0.953113	1.072086
H	-1.843820	-1.877424	-1.934269
H	-2.694569	-2.842205	-0.740069
H	0.656614	-1.116409	1.006386
H	-0.073649	0.210820	1.886011
H	-2.812602	-1.902013	1.504974
H	-3.944676	2.031680	1.350966
H	-4.863007	1.027515	2.456516
H	-3.135558	0.764052	2.272010
H	-5.961465	-0.305846	-0.829036
H	-5.579054	1.394902	-0.570179
H	-6.477360	0.501589	0.648372
H	-1.108966	-4.087764	1.062100
H	2.257875	-0.550412	-0.932375
H	1.026361	2.332624	1.978046
H	4.168909	0.868209	-1.536011
H	2.931529	3.759626	1.379937
H	2.364014	-3.575581	-1.122162

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	1.735020
O2	H35	0.963547
O2	C6	1.410353
N3	C17	1.332303
N3	N4	1.336835
N3	C12	1.445584
N4	C22	1.308822
N5	C17	1.313083
N5	C22	1.345499
C6	C7	1.568724
C6	C12	1.535707
C6	C8	1.552969
C7	C11	1.540956
C7	H24	1.095583
C7	C9	1.537260
C8	C13	1.530726
C8	H25	1.095541
C8	C10	1.525730
C9	C10	1.521125
C9	H27	1.093127
C9	H26	1.091644
C10	H29	1.093356
C10	H28	1.090908
C11	C15	1.527262
C11	H30	1.096497
C11	C14	1.525741
C12	H32	1.092319
C12	H31	1.088664
C13	H34	1.091405
C13	H33	1.092408
C13	C16	1.503116
C14	H36	1.092045
C14	H37	1.091727
C14	H38	1.088631
C15	H41	1.091429
C15	H40	1.092236
C15	H39	1.091466
C16	C19	1.391491
C16	C18	1.393730
C17	H42	1.077724
C18	C20	1.385991
C18	H43	1.083871
C19	C21	1.388244
C19	H44	1.083194
C20	C23	1.386580
C20	H45	1.081531
C21	C23	1.384619
C21	H46	1.081550
C22	H47	1.078869

Solvation input


CPCM Dielectric	-0.03307214Eh
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	-1400.15770595	Eh
Nuclear Repulsion	2129.62575974	Eh
Electronic Energy	-3529.78346569	Eh
One Electron Energy	-6143.62828969	Eh
Two Electron Energy	2613.84482400	Eh
Potential Energy	-2795.42254811	Eh
Kinetic Energy	1395.26484216	Eh
Virial Ratio	2.00350676
Dispersion correction	-0.027797890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.26959	42.94171	-3.32788
y	-2.93673	2.72927	-0.20746
z	4.19808	-4.33625	-0.13818
μ [Debye]			8.48249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15770595	Eh
Final Single Point Energy	-1400.18550384
CPCM Dielectric	-0.03307214	Eh
Nuclear Repulsion	2129.62575974	Eh
Dispersion correction	-0.027797890	Eh

Report data

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