ipconazole_RSR_CONF67_water

Title:	ipconazole_RSR_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436472
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_CONF67_water
Cl	5.504035	0.903633	-0.051365
O	-1.143283	0.501524	1.193987
N	-0.316565	-2.064087	-0.043305
N	-0.143359	-2.190550	1.276300
N	-0.585513	-4.184309	0.356054
C	-1.337101	0.221793	-0.174910
C	-2.796856	-0.204319	-0.473198
C	-1.182096	1.543244	-0.983809
C	-3.539292	1.130538	-0.461943
C	-2.613616	2.076582	-1.217119
C	-3.455466	-1.313000	0.374138
C	-0.282906	-0.769590	-0.688981
C	-0.269016	2.601989	-0.355018
C	-4.002218	-0.850803	1.722926
C	-4.575333	-1.969591	-0.430721
C	1.176017	2.200192	-0.253952
C	-0.587353	-3.253795	-0.572194
C	1.748007	1.798409	0.949854
C	1.980263	2.199244	-1.392343
C	3.075099	1.400575	1.021909
C	3.308170	1.803656	-1.343070
C	-0.314652	-3.476755	1.464822
C	3.843978	1.401636	-0.130010
H	-2.789477	-0.560332	-1.513150
H	-0.752483	1.283540	-1.956425
H	-3.671651	1.478421	0.564436
H	-4.533533	1.066281	-0.907057
H	-2.844311	2.067006	-2.283475
H	-2.721804	3.109500	-0.881637
H	-2.722368	-2.095873	0.580638
H	0.716917	-0.354360	-0.558919
H	-0.427640	-0.945838	-1.753432
H	-0.650763	2.895538	0.623751
H	-0.336758	3.491708	-0.987779
H	-0.937859	-0.324339	1.654624
H	-3.248033	-0.365449	2.339940
H	-4.833987	-0.153647	1.605144
H	-4.381578	-1.707975	2.282941
H	-5.348527	-1.247219	-0.701981
H	-5.057822	-2.763646	0.142216
H	-4.198083	-2.412806	-1.354189
H	-0.767725	-3.397966	-1.625581
H	1.150863	1.788465	1.851145
H	1.566220	2.515375	-2.342532
H	3.499622	1.092376	1.967764
H	3.913987	1.812567	-2.238895
H	-0.238963	-3.917774	2.446076

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	1.734930
O2	H35	0.967696
O2	C6	1.410565
N3	N4	1.336918
N3	C12	1.446981
N3	C17	1.329833
N4	C22	1.311185
N5	C22	1.342894
N5	C17	1.314345
C6	C7	1.549655
C6	C8	1.557105
C6	C12	1.535720
C7	C9	1.527475
C7	H24	1.099227
C7	C11	1.543023
C8	H25	1.094530
C8	C10	1.545358
C8	C13	1.532982
C9	H26	1.091785
C9	H27	1.091224
C9	C10	1.523866
C10	H29	1.091408
C10	H28	1.091067
C11	H30	1.092229
C11	C14	1.527021
C11	C15	1.527420
C12	H31	1.090403
C12	H32	1.088608
C13	C16	1.503255
C13	H33	1.090821
C13	H34	1.093881
C14	H38	1.091913
C14	H36	1.088609
C14	H37	1.091668
C15	H40	1.091593
C15	H41	1.091582
C15	H39	1.092352
C16	C18	1.392031
C16	C19	1.393824
C17	H42	1.078399
C18	C20	1.387313
C18	H43	1.081205
C19	C21	1.386454
C19	H44	1.083619
C20	C23	1.384952
C20	H45	1.081595
C21	H46	1.081479
C21	C23	1.385722
C22	H47	1.078465

Solvation input


CPCM Dielectric	-0.02653591Eh
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	-1400.15622625	Eh
Nuclear Repulsion	2169.14946787	Eh
Electronic Energy	-3569.30569412	Eh
One Electron Energy	-6222.59821922	Eh
Two Electron Energy	2653.29252510	Eh
Potential Energy	-2795.43034227	Eh
Kinetic Energy	1395.27411601	Eh
Virial Ratio	2.00349903
Dispersion correction	-0.028401168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.84778	43.66630	-1.18148
y	0.77953	-0.12615	0.65338
z	-2.83337	1.14238	-1.69099
μ [Debye]			5.50007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15622625	Eh
Final Single Point Energy	-1400.18462742
CPCM Dielectric	-0.02653591	Eh
Nuclear Repulsion	2169.14946787	Eh
Dispersion correction	-0.028401168	Eh

Report data

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