ipconazole_RRS_CONF3_octanol

Title:	ipconazole_RRS_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208326
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_RRS_CONF3_octanol
Cl	5.263895	3.600233	-0.054603
O	-1.675024	-1.225981	1.802936
N	-1.181104	-2.671693	-0.730293
N	-0.704142	-3.372026	0.301719
N	0.166141	-4.129439	-1.608212
C	-1.806460	-0.599389	0.550384
C	-2.922626	0.473136	0.611666
C	-0.580668	0.288403	0.222834
C	-2.588375	1.424748	-0.551651
C	-1.087701	1.247268	-0.850937
C	-4.388101	0.019295	0.618700
C	-2.164005	-1.624223	-0.540298
C	0.749725	-0.392152	-0.102663
C	-4.729674	-0.930053	1.764033
C	-5.307081	1.238960	0.685686
C	1.887526	0.592039	-0.101256
C	-0.657393	-3.138181	-1.863314
C	2.474361	0.993641	1.096864
C	2.367891	1.147511	-1.283469
C	3.508995	1.915823	1.122315
C	3.401163	2.074087	-1.280275
C	0.105708	-4.230493	-0.269742
C	3.965107	2.450550	-0.072629
H	-2.747378	1.006178	1.555823
H	-0.424394	0.866891	1.142377
H	-2.829515	2.456126	-0.295725
H	-3.189910	1.180482	-1.431274
H	-0.934503	0.823494	-1.847695
H	-0.547052	2.193832	-0.835698
H	-4.602957	-0.491409	-0.328374
H	-2.298946	-1.141112	-1.507259
H	-3.109510	-2.107551	-0.290055
H	0.705921	-0.875310	-1.080638
H	0.958173	-1.171393	0.634827
H	-1.178132	-2.050973	1.690615
H	-4.518364	-0.470945	2.732707
H	-5.793102	-1.177468	1.745582
H	-4.178499	-1.867834	1.722674
H	-5.112983	1.829359	1.585142
H	-6.354898	0.933922	0.714876
H	-5.189836	1.898831	-0.174628
H	-0.897849	-2.731285	-2.832997
H	2.126429	0.574499	2.033864
H	1.936591	0.853241	-2.232839
H	3.955696	2.208091	2.063295
H	3.760644	2.491653	-2.211251
H	0.665546	-4.954093	0.301976

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	1.734631
O2	C6	1.406691
O2	H35	0.969603
N3	C12	1.448926
N3	N4	1.335293
N3	C17	1.332524
N4	C22	1.311255
N5	C22	1.343639
N5	C17	1.313727
C6	C7	1.549158
C6	C8	1.548557
C6	C12	1.538737
C7	C9	1.539674
C7	C11	1.534157
C7	H24	1.098307
C8	C13	1.529395
C8	C10	1.526266
C8	H25	1.097556
C9	C10	1.540485
C9	H27	1.093273
C9	H26	1.089673
C10	H28	1.093883
C10	H29	1.090191
C11	C15	1.528592
C11	C14	1.526342
C11	H30	1.097238
C12	H32	1.090966
C12	H31	1.089320
C13	C16	1.504402
C13	H34	1.092959
C13	H33	1.091694
C14	H36	1.092594
C14	H37	1.091986
C14	H38	1.088548
C15	H39	1.093282
C15	H40	1.091705
C15	H41	1.090558
C16	C18	1.393252
C16	C19	1.391735
C17	H42	1.078735
C18	C20	1.386194
C18	H43	1.083838
C19	C21	1.387878
C19	H44	1.083475
C20	C23	1.386312
C20	H45	1.081853
C21	C23	1.384979
C21	H46	1.081806
C22	H47	1.078831

Solvation input


CPCM Dielectric	-0.02590692Eh
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	-1400.17087025	Eh
Nuclear Repulsion	2107.44644269	Eh
Electronic Energy	-3507.61731294	Eh
One Electron Energy	-6098.77862756	Eh
Two Electron Energy	2591.16131462	Eh
Potential Energy	-2795.39787621	Eh
Kinetic Energy	1395.22700596	Eh
Virial Ratio	2.00354341
Dispersion correction	-0.026730602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.58266	42.96239	-1.62027
y	-4.72589	4.93148	0.20559
z	2.87357	-3.97661	-1.10304
μ [Debye]			5.00949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17087025	Eh
Final Single Point Energy	-1400.19760085
CPCM Dielectric	-0.02590692	Eh
Nuclear Repulsion	2107.44644269	Eh
Dispersion correction	-0.026730602	Eh

Report data

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