ipconazole_RSR_CONF69_octanol

Title:	ipconazole_RSR_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208137
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_CONF69_octanol
Cl	5.506597	1.001791	0.062459
O	-1.073656	0.369595	1.175039
N	-0.345339	-2.111361	-0.271434
N	-0.119046	-2.314300	1.029014
N	-0.517376	-4.257017	0.002144
C	-1.335714	0.192748	-0.196843
C	-2.817744	-0.189995	-0.445107
C	-1.184548	1.566763	-0.922333
C	-3.527839	1.159474	-0.363490
C	-2.619071	2.092056	-1.151762
C	-3.452404	-1.309659	0.405836
C	-0.326322	-0.776906	-0.830674
C	-0.301908	2.591799	-0.199927
C	-3.962584	-0.860551	1.773641
C	-4.593344	-1.961508	-0.372458
C	1.149671	2.208462	-0.107001
C	-0.582085	-3.276924	-0.870888
C	1.964286	2.291798	-1.235275
C	1.721581	1.751180	1.076967
C	3.300630	1.924657	-1.196296
C	3.057333	1.381995	1.138693
C	-0.235913	-3.615136	1.148714
C	3.836671	1.466427	-0.003268
H	-2.870509	-0.513099	-1.494778
H	-0.725146	1.382932	-1.898858
H	-3.592263	1.491261	0.675426
H	-4.546567	1.130175	-0.754591
H	-2.866415	2.049412	-2.214664
H	-2.727992	3.134636	-0.846301
H	-2.710020	-2.091079	0.584797
H	0.685614	-0.382231	-0.723003
H	-0.527094	-0.877705	-1.896110
H	-0.703016	2.807575	0.791373
H	-0.374265	3.524409	-0.766994
H	-0.819827	-0.480665	1.562849
H	-4.301036	-1.725643	2.347837
H	-3.199764	-0.355430	2.363698
H	-4.815748	-0.184540	1.686117
H	-5.059513	-2.761734	0.206086
H	-4.243070	-2.397933	-1.310152
H	-5.375853	-1.238731	-0.616517
H	-0.789801	-3.363489	-1.925903
H	1.552764	2.656065	-2.169867
H	1.118147	1.678420	1.971419
H	3.913983	2.000847	-2.084294
H	3.481098	1.029595	2.069727
H	-0.108952	-4.114028	2.096830

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	1.734606
O2	C6	1.407839
O2	H35	0.968384
N3	C12	1.447025
N3	N4	1.335499
N3	C17	1.331890
N4	C22	1.311549
N5	C22	1.343821
N5	C17	1.314136
C6	C8	1.561123
C6	C7	1.550658
C6	C12	1.536503
C7	C11	1.542901
C7	C9	1.527077
C7	H24	1.099541
C8	C10	1.544806
C8	C13	1.533500
C8	H25	1.094735
C9	C10	1.522150
C9	H26	1.092511
C9	H27	1.091616
C10	H28	1.092135
C10	H29	1.091853
C11	C14	1.527374
C11	C15	1.527217
C11	H30	1.092602
C12	H31	1.091502
C12	H32	1.088863
C13	C16	1.504215
C13	H34	1.093875
C13	H33	1.090927
C14	H36	1.092078
C14	H38	1.092035
C14	H37	1.088673
C15	H41	1.092837
C15	H40	1.091984
C15	H39	1.091965
C16	C18	1.394111
C16	C19	1.392109
C17	H42	1.078747
C18	C20	1.386408
C18	H43	1.084206
C19	C21	1.387206
C19	H44	1.081421
C20	C23	1.385868
C20	H45	1.081918
C21	C23	1.385125
C21	H46	1.081937
C22	H47	1.078859

Solvation input


CPCM Dielectric	-0.02264528Eh
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	-1400.16802422	Eh
Nuclear Repulsion	2165.59606376	Eh
Electronic Energy	-3565.76408798	Eh
One Electron Energy	-6215.52887232	Eh
Two Electron Energy	2649.76478434	Eh
Potential Energy	-2795.41228694	Eh
Kinetic Energy	1395.24426271	Eh
Virial Ratio	2.00352896
Dispersion correction	-0.028222438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.90903	43.70920	-1.19983
y	0.74035	-0.04387	0.69648
z	-2.32962	0.80663	-1.52299
μ [Debye]			5.23646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16802422	Eh
Final Single Point Energy	-1400.19624666
CPCM Dielectric	-0.02264528	Eh
Nuclear Repulsion	2165.59606376	Eh
Dispersion correction	-0.028222438	Eh

Report data

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