ipconazole_RRR_CONF38_water

Title:	ipconazole_RRR_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208378
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_RRR_CONF38_water
Cl	6.671651	-0.476845	0.190973
O	-1.681110	0.176399	-1.754799
N	-3.406278	1.655862	0.182453
N	-4.059053	1.589803	-0.982779
N	-5.512549	1.753692	0.713113
C	-1.512523	0.143487	-0.355691
C	-2.225459	-1.032957	0.359525
C	-0.023417	-0.074442	-0.039686
C	-1.414005	-1.196759	1.656023
C	-0.002595	-0.635728	1.385569
C	-2.394223	-2.322522	-0.465844
C	-1.972020	1.484515	0.251637
C	0.886402	1.136732	-0.256985
C	-1.109853	-3.068758	-0.813555
C	-3.352541	-3.264246	0.260982
C	2.336367	0.758573	-0.144675
C	-4.283893	1.740039	1.178231
C	3.063891	1.010965	1.014240
C	2.980805	0.110710	-1.196877
C	4.395094	0.634369	1.128360
C	4.309359	-0.273192	-1.104076
C	-5.313988	1.653372	-0.611040
C	5.006880	-0.006131	0.064030
H	-3.249059	-0.739094	0.615218
H	0.317251	-0.851483	-0.728036
H	-1.382893	-2.234410	1.990764
H	-1.889870	-0.638778	2.464425
H	0.243478	0.148965	2.105550
H	0.766326	-1.400957	1.492905
H	-2.878404	-2.041582	-1.405927
H	-1.500987	2.316270	-0.272991
H	-1.698864	1.565275	1.303544
H	0.664638	1.919411	0.472561
H	0.699481	1.559913	-1.247723
H	-2.582504	0.473818	-1.946301
H	-1.347726	-4.015943	-1.301699
H	-0.474446	-2.514049	-1.502284
H	-0.518695	-3.307433	0.073633
H	-2.942705	-3.610246	1.212818
H	-3.558509	-4.150623	-0.341769
H	-4.308620	-2.780306	0.470751
H	-3.988821	1.797665	2.214106
H	2.590764	1.515805	1.847602
H	2.440234	-0.096388	-2.112908
H	4.943924	0.843828	2.036418
H	4.792562	-0.770306	-1.934266
H	-6.116820	1.631428	-1.330868

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	1.734690
O2	C6	1.409613
O2	H35	0.968319
N3	C12	1.446113
N3	N4	1.337253
N3	C17	1.329988
N4	C22	1.310379
N5	C22	1.342711
N5	C17	1.313818
C6	C7	1.550430
C6	C12	1.542187
C6	C8	1.537787
C7	C11	1.540355
C7	C9	1.538244
C7	H24	1.095213
C8	C10	1.531936
C8	C13	1.530337
C8	H25	1.092553
C9	C10	1.542718
C9	H27	1.091469
C9	H26	1.090752
C10	H28	1.093009
C10	H29	1.090108
C11	C15	1.527578
C11	C14	1.525574
C11	H30	1.094127
C12	H31	1.090377
C12	H32	1.089791
C13	C16	1.502670
C13	H34	1.093427
C13	H33	1.092704
C14	H38	1.092491
C14	H36	1.091800
C14	H37	1.088941
C15	H39	1.092554
C15	H41	1.091919
C15	H40	1.091511
C16	C19	1.393613
C16	C18	1.391430
C17	H42	1.078622
C18	C20	1.388146
C18	H43	1.083146
C19	C21	1.386019
C19	H44	1.083614
C20	C23	1.384674
C20	H45	1.081507
C21	C23	1.386481
C21	H46	1.081584
C22	H47	1.078505

Solvation input


CPCM Dielectric	-0.03039791Eh
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	-1400.15935708	Eh
Nuclear Repulsion	2097.02040844	Eh
Electronic Energy	-3497.17976551	Eh
One Electron Energy	-6077.90999991	Eh
Two Electron Energy	2580.73023440	Eh
Potential Energy	-2795.42855598	Eh
Kinetic Energy	1395.26919890	Eh
Virial Ratio	2.00350481
Dispersion correction	-0.026728800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.68276	28.45022	-0.23254
y	-13.88411	14.23249	0.34838
z	3.03565	-1.84446	1.19119
μ [Debye]			3.20950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15935708	Eh
Final Single Point Energy	-1400.18608588
CPCM Dielectric	-0.03039791	Eh
Nuclear Repulsion	2097.02040844	Eh
Dispersion correction	-0.026728800	Eh

Report data

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