ipconazole_RSR_CONF122_water

Title:	ipconazole_RSR_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208107
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_CONF122_water
Cl	5.115447	4.580867	-0.217181
O	-0.703608	-1.750769	1.344187
N	-1.504526	-3.409749	-0.850091
N	-2.466854	-3.478104	-1.775832
N	-2.818319	-5.006378	-0.173338
C	-0.792073	-1.202661	0.046586
C	-2.179508	-0.556939	-0.296620
C	0.265953	-0.092199	-0.243678
C	-1.883986	0.923096	-0.549173
C	-0.483962	0.889435	-1.145372
C	-3.343944	-0.873770	0.656127
C	-0.487147	-2.382353	-0.880020
C	0.796198	0.575600	1.034382
C	-3.396369	0.000675	1.908694
C	-4.672444	-0.759579	-0.087368
C	1.867686	1.585449	0.738789
C	-1.733848	-4.318674	0.097782
C	1.610728	2.952746	0.769392
C	3.153828	1.166623	0.402180
C	2.600289	3.881625	0.476640
C	4.155810	2.076743	0.105848
C	-3.225865	-4.443736	-1.325871
C	3.867644	3.432570	0.146160
H	-2.468764	-0.966630	-1.269406
H	1.128023	-0.523155	-0.764252
H	-1.881478	1.501612	0.378438
H	-2.617605	1.387275	-1.209516
H	-0.525642	0.501252	-2.167047
H	-0.007403	1.869167	-1.200884
H	-3.244497	-1.916283	0.975704
H	0.465250	-2.834648	-0.599586
H	-0.397602	-2.044773	-1.910757
H	1.211009	-0.188020	1.694441
H	-0.012984	1.061933	1.587509
H	-0.991923	-1.103436	1.994364
H	-4.144302	-0.381444	2.605073
H	-2.455826	0.056391	2.462458
H	-3.676969	1.027486	1.666889
H	-5.513809	-0.978833	0.572709
H	-4.719454	-1.459697	-0.923374
H	-4.823632	0.246836	-0.484818
H	-1.085756	-4.463022	0.946327
H	0.621457	3.308190	1.031358
H	3.385122	0.108376	0.374874
H	2.380462	4.940101	0.509450
H	5.148499	1.731037	-0.148783
H	-4.106027	-4.764572	-1.860692

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	1.734248
O2	C6	1.411388
O2	H35	0.961715
N3	C12	1.446201
N3	N4	1.337065
N3	C17	1.333115
N4	C22	1.308055
N5	C22	1.345731
N5	C17	1.312448
C6	C7	1.568350
C6	C8	1.561025
C6	C12	1.530768
C7	C11	1.537537
C7	C9	1.530235
C7	H24	1.094453
C8	C13	1.536409
C8	C10	1.529389
C8	H25	1.095393
C9	C10	1.522056
C9	H26	1.093229
C9	H27	1.090739
C10	H28	1.093729
C10	H29	1.090901
C11	C14	1.528505
C11	C15	1.526675
C11	H30	1.094921
C12	H31	1.090997
C12	H32	1.088300
C13	C16	1.501751
C13	H34	1.094187
C13	H33	1.091266
C14	H37	1.092877
C14	H38	1.091580
C14	H36	1.091037
C15	H41	1.092564
C15	H39	1.091636
C15	H40	1.091458
C16	C19	1.393873
C16	C18	1.391569
C17	H42	1.077445
C18	C20	1.388435
C18	H43	1.083339
C19	C21	1.385676
C19	H44	1.083572
C20	C23	1.384578
C20	H45	1.081560
C21	C23	1.386698
C21	H46	1.081564
C22	H47	1.078728

Solvation input


CPCM Dielectric	-0.02981053Eh
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	-1400.15632815	Eh
Nuclear Repulsion	2094.41076247	Eh
Electronic Energy	-3494.56709062	Eh
One Electron Energy	-6072.53642178	Eh
Two Electron Energy	2577.96933116	Eh
Potential Energy	-2795.41694360	Eh
Kinetic Energy	1395.26061545	Eh
Virial Ratio	2.00350882
Dispersion correction	-0.027346636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.48465	33.72867	0.24402
y	-9.76791	10.75314	0.98522
z	4.21903	-3.73160	0.48743
μ [Debye]			2.86199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15632815	Eh
Final Single Point Energy	-1400.18367478
CPCM Dielectric	-0.02981053	Eh
Nuclear Repulsion	2094.41076247	Eh
Dispersion correction	-0.027346636	Eh

Report data

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