ipconazole_RRR_CONF110_octanol

Title:	ipconazole_RRR_CONF110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208441
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_CONF110_octanol
Cl	5.976745	1.725945	-0.042510
O	-2.510496	-0.843771	-1.622244
N	-2.566554	1.428254	0.308491
N	-2.713828	1.877318	-0.940943
N	-2.323131	3.580945	0.446766
C	-1.887673	-0.859160	-0.352879
C	-1.776144	-2.344043	0.055007
C	-0.405813	-0.446399	-0.515384
C	-0.722064	-2.851338	-0.945334
C	0.195101	-1.653522	-1.256383
C	-3.077337	-3.165125	0.113144
C	-2.686918	0.013415	0.618329
C	0.318571	-0.164165	0.809846
C	-2.815930	-4.660176	-0.071037
C	-3.818499	-2.977671	1.436845
C	1.733366	0.302811	0.604620
C	-2.337834	2.455852	1.125253
C	1.994810	1.533265	0.003826
C	2.817564	-0.473025	1.002007
C	3.291063	1.977419	-0.200002
C	4.124487	-0.045557	0.809969
C	-2.554778	3.171487	-0.812124
C	4.349875	1.179132	0.206261
H	-1.329669	-2.375414	1.056622
H	-0.343025	0.457637	-1.128643
H	-1.202945	-3.202707	-1.859078
H	-0.169314	-3.698693	-0.539668
H	1.223603	-1.837121	-0.944305
H	0.234432	-1.466639	-2.328774
H	-3.731604	-2.842050	-0.702783
H	-2.360263	-0.119145	1.648672
H	-3.743854	-0.250067	0.570432
H	0.326152	-1.055813	1.441016
H	-0.210716	0.604346	1.377972
H	-2.598613	0.081831	-1.895119
H	-3.747436	-5.222272	0.022432
H	-2.397697	-4.898416	-1.048663
H	-2.129420	-5.044161	0.687810
H	-3.213533	-3.336399	2.273699
H	-4.749992	-3.547308	1.442871
H	-4.083792	-1.943370	1.650746
H	-2.193873	2.341650	2.188403
H	1.175260	2.169409	-0.310576
H	2.647718	-1.431485	1.477363
H	3.470477	2.936159	-0.667563
H	4.951748	-0.665197	1.129243
H	-2.608813	3.839062	-1.657926

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	1.734243
O2	C6	1.414013
O2	H35	0.969002
N3	C12	1.453360
N3	N4	1.335827
N3	C17	1.332430
N4	C22	1.310254
N5	C22	1.343920
N5	C17	1.313924
C6	C8	1.546832
C6	C7	1.543919
C6	C12	1.530825
C7	C11	1.539694
C7	C9	1.539193
C7	H24	1.097067
C8	C10	1.538611
C8	C13	1.536432
C8	H25	1.094217
C9	C10	1.540359
C9	H26	1.090704
C9	H27	1.090004
C10	H28	1.090375
C10	H29	1.089263
C11	C14	1.528867
C11	C15	1.528609
C11	H30	1.094614
C12	H32	1.090335
C12	H31	1.088982
C13	C16	1.503938
C13	H34	1.092484
C13	H33	1.092460
C14	H38	1.092973
C14	H36	1.091967
C14	H37	1.089692
C15	H39	1.093158
C15	H40	1.091880
C15	H41	1.088996
C16	C18	1.394031
C16	C19	1.391159
C17	H42	1.078914
C18	C20	1.385312
C18	H43	1.084062
C19	C21	1.388400
C19	H44	1.083262
C20	C23	1.386865
C20	H45	1.081658
C21	C23	1.383881
C21	H46	1.081781
C22	H47	1.078868

Solvation input


CPCM Dielectric	-0.02565427Eh
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	-1400.16871236	Eh
Nuclear Repulsion	2115.60078949	Eh
Electronic Energy	-3515.76950185	Eh
One Electron Energy	-6115.11981749	Eh
Two Electron Energy	2599.35031564	Eh
Potential Energy	-2795.40939544	Eh
Kinetic Energy	1395.24068308	Eh
Virial Ratio	2.00353203
Dispersion correction	-0.026639631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.17261	32.37003	-0.80258
y	-31.24278	30.19168	-1.05110
z	3.32895	-1.96472	1.36423
μ [Debye]			4.82948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16871236	Eh
Final Single Point Energy	-1400.19535199
CPCM Dielectric	-0.02565427	Eh
Nuclear Repulsion	2115.60078949	Eh
Dispersion correction	-0.026639631	Eh

Report data

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