ipconazole_RSR_CONF98_octanol

Title:	ipconazole_RSR_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436521
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_CONF98_octanol
Cl	5.320683	0.958466	1.131706
O	-1.624041	1.281066	1.178304
N	-0.200543	-1.869024	0.043737
N	-1.030186	-2.909136	-0.071051
N	0.846525	-3.281730	-1.231841
C	-1.519940	0.270344	0.193963
C	-2.888453	-0.358778	-0.140252
C	-1.066893	0.843509	-1.176350
C	-3.529439	0.691901	-1.044384
C	-2.378034	1.144713	-1.947455
C	-3.739567	-0.886895	1.026642
C	-0.525699	-0.709106	0.838617
C	-0.152976	2.073517	-1.126242
C	-4.574821	0.169455	1.746211
C	-4.648394	-2.010002	0.532085
C	1.215279	1.826419	-0.556220
C	0.915759	-2.109380	-0.649064
C	1.545245	2.187756	0.747458
C	2.193407	1.203497	-1.329431
C	2.802302	1.926361	1.273397
C	3.455465	0.932180	-0.822604
C	-0.365460	-3.726885	-0.846993
C	3.748002	1.293942	0.483029
H	-2.667192	-1.217984	-0.782667
H	-0.531949	0.053607	-1.712115
H	-3.918561	1.534894	-0.465060
H	-4.375053	0.296727	-1.608925
H	-2.389911	0.596926	-2.890804
H	-2.459448	2.203174	-2.202704
H	-3.064077	-1.332110	1.765824
H	-0.920064	-1.058751	1.793485
H	0.410912	-0.196366	1.053156
H	-0.644009	2.883885	-0.583078
H	-0.041335	2.429933	-2.154098
H	-2.274961	1.933761	0.900243
H	-5.341974	0.594064	1.094430
H	-5.094233	-0.277692	2.596489
H	-3.975898	0.991436	2.136741
H	-4.064041	-2.833940	0.118758
H	-5.332117	-1.661805	-0.246654
H	-5.259117	-2.413159	1.342794
H	1.741188	-1.415162	-0.689842
H	0.808032	2.673334	1.373623
H	1.972227	0.922395	-2.352784
H	3.036254	2.213233	2.289935
H	4.198587	0.447235	-1.441521
H	-0.767211	-4.683711	-1.143172

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	1.733970
O2	C6	1.414681
O2	H35	0.962822
N3	C12	1.443250
N3	C17	1.335618
N3	N4	1.335409
N4	C22	1.308686
N5	C22	1.347286
N5	C17	1.311040
C6	C8	1.552909
C6	C7	1.542829
C6	C12	1.537341
C7	H24	1.095394
C7	C11	1.537838
C7	C9	1.527169
C8	C10	1.550618
C8	H25	1.094146
C8	C13	1.533191
C9	H26	1.094381
C9	H27	1.090840
C9	C10	1.531767
C10	H28	1.090926
C10	H29	1.091842
C11	C15	1.527063
C11	C14	1.526861
C11	H30	1.095853
C12	H31	1.090664
C12	H32	1.089114
C13	H34	1.093611
C13	H33	1.092171
C13	C16	1.502699
C14	H37	1.092109
C14	H38	1.089438
C14	H36	1.092536
C15	H41	1.092139
C15	H40	1.093230
C15	H39	1.091413
C16	C19	1.393780
C16	C18	1.392486
C17	H42	1.079321
C18	C20	1.387491
C18	H43	1.082290
C19	C21	1.386823
C19	H44	1.084062
C20	C23	1.385274
C20	H45	1.081840
C21	C23	1.386047
C21	H46	1.081878
C22	H47	1.079186

Solvation input


CPCM Dielectric	-0.02334037Eh
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	-1400.16588196	Eh
Nuclear Repulsion	2176.97385175	Eh
Electronic Energy	-3577.13973371	Eh
One Electron Energy	-6237.82651275	Eh
Two Electron Energy	2660.68677904	Eh
Potential Energy	-2795.40336927	Eh
Kinetic Energy	1395.23748731	Eh
Virial Ratio	2.00353230
Dispersion correction	-0.029209960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.69841	44.30351	-1.39490
y	1.11148	0.53172	1.64320
z	-3.58021	3.16371	-0.41650
μ [Debye]			5.58000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16588196	Eh
Final Single Point Energy	-1400.19509192
CPCM Dielectric	-0.02334037	Eh
Nuclear Repulsion	2176.97385175	Eh
Dispersion correction	-0.029209960	Eh

Report data

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