ipconazole_RSR_CONF114_octanol

Title:	ipconazole_RSR_CONF114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208205
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_CONF114_octanol
Cl	5.087875	3.327317	-0.575503
O	-2.077104	-1.437684	1.379279
N	-0.592208	-2.911929	-0.530308
N	0.511000	-2.733725	-1.263394
N	0.903172	-4.191552	0.388149
C	-1.992197	-0.937562	0.064657
C	-3.286474	-0.202786	-0.432824
C	-0.819300	0.073013	-0.151447
C	-2.770853	1.075856	-1.108417
C	-1.484693	1.429099	-0.372870
C	-4.374214	0.030503	0.632919
C	-1.812789	-2.186578	-0.802285
C	0.251262	0.066473	0.941894
C	-4.072145	1.126282	1.653290
C	-5.706310	0.337455	-0.048892
C	1.449694	0.894867	0.566624
C	-0.342966	-3.781792	0.450700
C	2.360233	0.425130	-0.378828
C	1.686278	2.139823	1.140062
C	3.476355	1.163545	-0.736955
C	2.798073	2.896662	0.793977
C	1.379897	-3.520575	-0.677212
C	3.687296	2.398479	-0.142530
H	-3.762615	-0.839507	-1.186638
H	-0.330451	-0.200241	-1.092443
H	-3.503155	1.885063	-1.106576
H	-2.540422	0.872409	-2.157607
H	-0.851308	2.113707	-0.938917
H	-1.701135	1.915223	0.582454
H	-4.503350	-0.909339	1.178058
H	-1.798789	-1.913858	-1.856264
H	-2.652700	-2.866032	-0.647220
H	0.579916	-0.955702	1.143141
H	-0.161646	0.448257	1.879882
H	-2.077268	-0.716669	2.015893
H	-4.863227	1.166543	2.404243
H	-3.137265	0.983333	2.199098
H	-4.024527	2.112615	1.187621
H	-5.658797	1.256868	-0.636869
H	-6.502734	0.465621	0.686551
H	-6.007809	-0.468145	-0.721044
H	-1.086156	-4.089432	1.167944
H	2.199385	-0.539652	-0.845642
H	0.999288	2.534260	1.878995
H	4.174907	0.774649	-1.465602
H	2.965644	3.859700	1.257178
H	2.392745	-3.614787	-1.036703

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	1.735462
O2	C6	1.409100
O2	H35	0.961842
N3	C12	1.445657
N3	N4	1.336503
N3	C17	1.334601
N4	C22	1.310620
N5	C22	1.346280
N5	C17	1.313269
C6	C7	1.569247
C6	C8	1.563218
C6	C12	1.530953
C7	C11	1.540588
C7	C9	1.535323
C7	H24	1.095609
C8	C13	1.530209
C8	C10	1.526678
C8	H25	1.095041
C9	C10	1.523160
C9	H27	1.093293
C9	H26	1.091369
C10	H29	1.093530
C10	H28	1.090997
C11	C15	1.527601
C11	C14	1.527460
C11	H30	1.094146
C12	H32	1.091400
C12	H31	1.088781
C13	C16	1.504428
C13	H34	1.093651
C13	H33	1.092408
C14	H37	1.091944
C14	H38	1.091773
C14	H36	1.091495
C15	H39	1.092380
C15	H41	1.091642
C15	H40	1.091602
C16	C18	1.394135
C16	C19	1.390942
C17	H42	1.077689
C18	C20	1.385366
C18	H43	1.083786
C19	C21	1.388765
C19	H44	1.083309
C20	C23	1.386686
C20	H45	1.081731
C21	C23	1.384178
C21	H46	1.081701
C22	H47	1.078875

Solvation input


CPCM Dielectric	-0.02536044Eh
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	-1400.16726304	Eh
Nuclear Repulsion	2123.85914122	Eh
Electronic Energy	-3524.02640425	Eh
One Electron Energy	-6131.81184812	Eh
Two Electron Energy	2607.78544387	Eh
Potential Energy	-2795.39360032	Eh
Kinetic Energy	1395.22633729	Eh
Virial Ratio	2.00354131
Dispersion correction	-0.027647749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.21428	43.57519	-2.63909
y	-1.57349	2.31432	0.74083
z	4.26811	-4.05966	0.20845
μ [Debye]			6.98743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16726304	Eh
Final Single Point Energy	-1400.19491078
CPCM Dielectric	-0.02536044	Eh
Nuclear Repulsion	2123.85914122	Eh
Dispersion correction	-0.027647749	Eh

Report data

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