ipconazole_RSS_CONF85_water

Title:	ipconazole_RSS_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436432
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_RSS_CONF85_water
Cl	4.474173	-4.963575	-0.155878
O	-0.540085	1.932137	-1.480682
N	-1.603593	3.322373	0.904168
N	-1.788688	4.064384	-0.192464
N	-3.031476	4.854246	1.491433
C	-0.919956	1.254195	-0.294526
C	-2.350041	0.686597	-0.484361
C	-0.032455	0.003484	-0.221977
C	-2.117752	-0.563440	-1.367954
C	-0.613875	-0.886544	-1.322326
C	-3.192177	0.394672	0.775198
C	-0.717608	2.172786	0.912113
C	1.471374	0.253669	-0.348686
C	-2.649838	-0.681223	1.712549
C	-4.620737	0.046291	0.359951
C	2.247234	-1.032148	-0.299793
C	-2.351330	3.804637	1.893491
C	2.778587	-1.596088	-1.455646
C	2.422495	-1.712855	0.903339
C	3.464023	-2.802507	-1.423232
C	3.103523	-2.918905	0.958235
C	-2.651206	4.964960	0.208205
C	3.618991	-3.455326	-0.211894
H	-2.922503	1.432784	-1.044965
H	-0.210898	-0.476018	0.745020
H	-2.447365	-0.386942	-2.391692
H	-2.705329	-1.409096	-1.008199
H	-0.424572	-1.942421	-1.128118
H	-0.137911	-0.655419	-2.278013
H	-3.265833	1.320746	1.353510
H	0.312674	2.533078	0.933531
H	-0.889886	1.645874	1.848897
H	1.811557	0.906844	0.459736
H	1.685367	0.769720	-1.285411
H	-1.029361	2.768500	-1.508910
H	-2.477547	-1.630340	1.200699
H	-3.368764	-0.874191	2.510911
H	-1.717785	-0.392394	2.198578
H	-5.263193	-0.057938	1.235878
H	-4.669855	-0.895758	-0.190211
H	-5.052958	0.822309	-0.274630
H	-2.365583	3.372749	2.881640
H	2.660595	-1.086950	-2.404376
H	2.025085	-1.295626	1.821079
H	3.870540	-3.222915	-2.333060
H	3.231319	-3.430669	1.902398
H	-3.018568	5.730102	-0.457042

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	1.734730
O2	C6	1.418053
O2	H35	0.969377
N3	C17	1.330582
N3	N4	1.336953
N3	C12	1.451407
N4	C22	1.309775
N5	C22	1.342958
N5	C17	1.313746
C6	C8	1.535317
C6	C12	1.529945
C6	C7	1.550273
C7	H24	1.094890
C7	C11	1.543017
C7	C9	1.548318
C8	H25	1.094005
C8	C13	1.529755
C8	C10	1.530022
C9	H27	1.090782
C9	H26	1.089879
C9	C10	1.538871
C10	H29	1.092382
C10	H28	1.090151
C11	C14	1.526535
C11	C15	1.527934
C11	H30	1.094296
C12	H32	1.088522
C12	H31	1.091673
C13	C16	1.502556
C13	H34	1.090667
C13	H33	1.093576
C14	H38	1.090123
C14	H36	1.092015
C14	H37	1.091546
C15	H40	1.092038
C15	H39	1.091266
C15	H41	1.091656
C16	C18	1.391532
C16	C19	1.393415
C17	H42	1.078503
C18	C20	1.387919
C18	H43	1.083158
C19	C21	1.386135
C19	H44	1.083633
C20	C23	1.384748
C20	H45	1.081566
C21	C23	1.386599
C21	H46	1.081517
C22	H47	1.078402

Solvation input


CPCM Dielectric	-0.03042790Eh
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	-1400.15901269	Eh
Nuclear Repulsion	2098.11414867	Eh
Electronic Energy	-3498.27316137	Eh
One Electron Energy	-6080.22059164	Eh
Two Electron Energy	2581.94743027	Eh
Potential Energy	-2795.42927319	Eh
Kinetic Energy	1395.27026050	Eh
Virial Ratio	2.00350380
Dispersion correction	-0.026841334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.53879	30.03744	-0.50135
y	9.75865	-9.81838	-0.05973
z	2.30826	-1.10122	1.20704
μ [Debye]			3.32564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15901269	Eh
Final Single Point Energy	-1400.18585403
CPCM Dielectric	-0.0304279	Eh
Nuclear Repulsion	2098.11414867	Eh
Dispersion correction	-0.026841334	Eh

Report data

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