ipconazole_RSR_CONF250_octanol

Title:	ipconazole_RSR_CONF250_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208169
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_CONF250_octanol
Cl	5.495815	2.642673	-1.324694
O	-2.532556	0.521733	1.807510
N	-0.870460	-2.597490	0.745076
N	0.462330	-2.573571	0.667553
N	-0.354902	-4.257376	-0.557394
C	-1.890734	-0.289317	0.847176
C	-2.802963	-0.414098	-0.385899
C	-0.651879	0.413299	0.264254
C	-2.516619	0.848162	-1.231654
C	-1.266015	1.498293	-0.617116
C	-4.283308	-0.753312	-0.131236
C	-1.602126	-1.635921	1.535658
C	0.354431	0.921121	1.296747
C	-5.174344	0.426058	0.252098
C	-4.872561	-1.451650	-1.355576
C	1.638674	1.368082	0.656969
C	-1.342340	-3.608912	0.011493
C	2.595878	0.427357	0.281063
C	1.898181	2.709951	0.397566
C	3.780757	0.807749	-0.328442
C	3.078241	3.111466	-0.213601
C	0.726712	-3.581505	-0.124347
C	4.012427	2.153319	-0.570138
H	-2.392096	-1.260197	-0.948403
H	-0.138986	-0.305339	-0.383757
H	-3.353151	1.546426	-1.233188
H	-2.344556	0.573858	-2.273202
H	-0.568570	1.866251	-1.370448
H	-1.549042	2.356348	-0.002058
H	-4.320306	-1.472250	0.696287
H	-2.543298	-2.100387	1.833147
H	-1.031060	-1.474248	2.451472
H	0.583768	0.128635	2.014749
H	-0.074845	1.751093	1.864650
H	-1.950161	0.638558	2.566978
H	-6.164225	0.065694	0.539893
H	-4.778437	1.000290	1.086371
H	-5.322839	1.111307	-0.584995
H	-4.333913	-2.369856	-1.600520
H	-4.838256	-0.807073	-2.237651
H	-5.918048	-1.721515	-1.192032
H	-2.393740	-3.838263	-0.070344
H	2.411478	-0.623622	0.471297
H	1.172730	3.463712	0.679486
H	4.514451	0.063069	-0.607161
H	3.263724	4.160079	-0.404078
H	1.738137	-3.843423	-0.394354

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	1.734722
O2	C6	1.411375
O2	H35	0.964170
N3	C12	1.443943
N3	C17	1.335586
N3	N4	1.335257
N4	C22	1.308791
N5	C22	1.346930
N5	C17	1.311172
C6	C12	1.539690
C6	C8	1.538905
C6	C7	1.538898
C7	C9	1.546155
C7	C11	1.539916
C7	H24	1.095950
C8	C13	1.528589
C8	C10	1.526823
C8	H25	1.095179
C9	C10	1.537640
C9	H27	1.090720
C9	H26	1.089661
C10	H29	1.093005
C10	H28	1.090565
C11	C15	1.527712
C11	C14	1.527024
C11	H30	1.096830
C12	H32	1.091316
C12	H31	1.090886
C13	C16	1.502787
C13	H33	1.093689
C13	H34	1.093456
C14	H36	1.092041
C14	H38	1.091944
C14	H37	1.087426
C15	H40	1.093029
C15	H39	1.092356
C15	H41	1.092070
C16	C18	1.393739
C16	C19	1.391131
C17	H42	1.079232
C18	C20	1.385689
C18	H43	1.083858
C19	C21	1.388265
C19	H44	1.083473
C20	C23	1.386595
C20	H45	1.081915
C21	C23	1.384871
C21	H46	1.081792
C22	H47	1.079113

Solvation input


CPCM Dielectric	-0.02614497Eh
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	-1400.16907482	Eh
Nuclear Repulsion	2116.80014205	Eh
Electronic Energy	-3516.96921687	Eh
One Electron Energy	-6117.64913438	Eh
Two Electron Energy	2600.67991752	Eh
Potential Energy	-2795.41166297	Eh
Kinetic Energy	1395.24258815	Eh
Virial Ratio	2.00353092
Dispersion correction	-0.027323024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.45166	43.91117	-1.54049
y	-4.88827	5.05677	0.16850
z	2.53710	-1.32778	1.20931
μ [Debye]			4.99639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16907482	Eh
Final Single Point Energy	-1400.19639784
CPCM Dielectric	-0.02614497	Eh
Nuclear Repulsion	2116.80014205	Eh
Dispersion correction	-0.027323024	Eh

Report data

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