ipconazole_RRR_CONF59_octanol

Title:	ipconazole_RRR_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436680
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_RRR_CONF59_octanol
Cl	6.221309	0.919475	-0.258109
O	-2.279951	-0.914559	-1.363981
N	-2.726367	1.532159	0.188970
N	-2.900851	1.753545	-1.116821
N	-2.714012	3.692442	-0.029309
C	-1.846796	-0.835649	-0.026914
C	-2.078544	-2.201135	0.711416
C	-0.309201	-0.612072	0.061559
C	-0.685561	-2.745756	1.032986
C	0.146501	-1.487400	1.224214
C	-3.061175	-3.179734	0.052641
C	-2.700643	0.189935	0.741860
C	0.208772	0.827393	0.110848
C	-2.485198	-3.961292	-1.125369
C	-3.599065	-4.157470	1.096155
C	1.709023	0.878325	0.024714
C	-2.620268	2.698026	0.824396
C	2.495686	1.048352	1.159839
C	2.351980	0.724256	-1.201523
C	3.881264	1.061945	1.084530
C	3.734586	0.735502	-1.299236
C	-2.880437	3.061601	-1.203616
C	4.490180	0.903227	-0.149107
H	-2.523129	-1.942676	1.681034
H	0.087705	-1.070739	-0.852725
H	-0.278480	-3.321766	0.197983
H	-0.687406	-3.400572	1.905738
H	-0.083455	-1.010820	2.184337
H	1.220571	-1.677468	1.210092
H	-3.912021	-2.595749	-0.314207
H	-2.350923	0.282839	1.769571
H	-3.729389	-0.178160	0.782553
H	-0.109170	1.312301	1.036913
H	-0.207400	1.404261	-0.718850
H	-2.432825	-0.016314	-1.697857
H	-1.747061	-4.697257	-0.798525
H	-3.277799	-4.515502	-1.632871
H	-2.009749	-3.320405	-1.865668
H	-2.800552	-4.767740	1.525035
H	-4.326878	-4.842229	0.655881
H	-4.095628	-3.639209	1.919347
H	-2.475043	2.773826	1.890660
H	2.025079	1.175590	2.127436
H	1.765863	0.597587	-2.104361
H	4.473500	1.197492	1.979564
H	4.213789	0.618859	-2.262059
H	-2.990444	3.571793	-2.147724

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	1.734633
O2	C6	1.407693
O2	H35	0.970406
N3	C17	1.332017
N3	C12	1.451866
N3	N4	1.335869
N4	C22	1.311091
N5	C22	1.343374
N5	C17	1.313950
C6	C8	1.556282
C6	C12	1.540094
C6	C7	1.569519
C7	H24	1.097550
C7	C11	1.535319
C7	C9	1.529843
C8	H25	1.097190
C8	C10	1.525002
C8	C13	1.530616
C9	H26	1.093038
C9	H27	1.091093
C9	C10	1.520643
C10	H28	1.096287
C10	H29	1.090849
C11	C14	1.526529
C11	H30	1.095242
C11	C15	1.527814
C12	H32	1.093375
C12	H31	1.089553
C13	H33	1.092620
C13	H34	1.092874
C13	C16	1.503584
C14	H38	1.088499
C14	H37	1.092210
C14	H36	1.092391
C15	H40	1.091993
C15	H39	1.092699
C15	H41	1.092160
C16	C19	1.393122
C16	C18	1.391494
C17	H42	1.078775
C18	C20	1.387690
C18	H43	1.083469
C19	C21	1.386100
C19	H44	1.083833
C20	H45	1.081759
C20	C23	1.384858
C21	C23	1.386308
C21	H46	1.081790
C22	H47	1.078767

Solvation input


CPCM Dielectric	-0.02596362Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.16860174	Eh
Nuclear Repulsion	2101.39944783	Eh
Electronic Energy	-3501.56804956	Eh
One Electron Energy	-6086.79647607	Eh
Two Electron Energy	2585.22842651	Eh
Potential Energy	-2795.40594568	Eh
Kinetic Energy	1395.23734394	Eh
Virial Ratio	2.00353435
Dispersion correction	-0.026374197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.17016	32.23254	-0.93762
y	-27.70924	27.21320	-0.49604
z	6.41697	-4.84468	1.57229
μ [Debye]			4.82091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16860174	Eh
Final Single Point Energy	-1400.19497593
CPCM Dielectric	-0.02596362	Eh
Nuclear Repulsion	2101.39944783	Eh
Dispersion correction	-0.026374197	Eh

Report data

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