ipconazole_RSR_CONF212_octanol

Title:	ipconazole_RSR_CONF212_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208179
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_CONF212_octanol
Cl	5.022816	3.430637	-0.536674
O	-2.004847	-1.347112	1.376468
N	-0.629600	-2.936672	-0.612680
N	0.482631	-2.755846	-1.330514
N	0.838282	-4.258756	0.287962
C	-1.970895	-0.933694	0.030403
C	-3.244667	-0.148209	-0.444419
C	-0.777748	0.044320	-0.149766
C	-2.703047	1.181256	-0.995517
C	-1.408636	1.430887	-0.236916
C	-4.363701	0.017521	0.602903
C	-1.829661	-2.172489	-0.867197
C	0.328777	-0.063489	0.902412
C	-4.061970	0.999097	1.731689
C	-5.664168	0.417912	-0.091038
C	1.503522	0.809368	0.558168
C	-0.401082	-3.830290	0.350931
C	2.385369	0.440506	-0.456253
C	1.734556	2.010877	1.220662
C	3.466220	1.236947	-0.799468
C	2.810220	2.824562	0.891440
C	1.334121	-3.569290	-0.756768
C	3.669824	2.427653	-0.118658
H	-3.701888	-0.712920	-1.264782
H	-0.330314	-0.167646	-1.127444
H	-3.416487	2.002894	-0.907841
H	-2.483917	1.079740	-2.061682
H	-0.759964	2.151850	-0.736563
H	-1.610972	1.821843	0.764001
H	-4.556857	-0.963802	1.054126
H	-1.813360	-1.886370	-1.917918
H	-2.687615	-2.834389	-0.727501
H	0.672791	-1.095912	0.995915
H	-0.060230	0.223870	1.880682
H	-2.811192	-1.848609	1.537830
H	-3.958978	2.021370	1.361352
H	-4.883353	1.007078	2.451255
H	-3.155125	0.747371	2.278799
H	-5.954870	-0.307429	-0.853417
H	-5.582629	1.392605	-0.577579
H	-6.484179	0.484204	0.626676
H	-1.154829	-4.146022	1.054608
H	2.228974	-0.488949	-0.991765
H	1.067519	2.325332	2.014535
H	4.142411	0.928417	-1.585610
H	2.971642	3.753540	1.421890
H	2.349094	-3.670747	-1.109611

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	1.735310
O2	C6	1.408530
O2	H35	0.963187
N3	C12	1.445303
N3	N4	1.336054
N3	C17	1.333911
N4	C22	1.309928
N5	C22	1.346358
N5	C17	1.312849
C6	C7	1.570012
C6	C8	1.553246
C6	C12	1.536309
C7	C11	1.541618
C7	C9	1.537706
C7	H24	1.095876
C8	C13	1.530718
C8	C10	1.525838
C8	H25	1.095893
C9	C10	1.520951
C9	H27	1.093175
C9	H26	1.091683
C10	H29	1.093445
C10	H28	1.090968
C11	C15	1.527443
C11	C14	1.526005
C11	H30	1.097227
C12	H32	1.092571
C12	H31	1.089103
C13	C16	1.503466
C13	H33	1.092239
C13	H34	1.091290
C14	H36	1.092153
C14	H37	1.092021
C14	H38	1.088606
C15	H40	1.092427
C15	H41	1.091754
C15	H39	1.091718
C16	C18	1.393830
C16	C19	1.391366
C17	H42	1.078417
C18	C20	1.385768
C18	H43	1.084029
C19	C21	1.388353
C19	H44	1.083538
C20	C23	1.386628
C20	H45	1.081871
C21	C23	1.384469
C21	H46	1.081866
C22	H47	1.079334

Solvation input


CPCM Dielectric	-0.02808852Eh
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	-1400.16796005	Eh
Nuclear Repulsion	2124.73972094	Eh
Electronic Energy	-3524.90768099	Eh
One Electron Energy	-6133.84263986	Eh
Two Electron Energy	2608.93495886	Eh
Potential Energy	-2795.40333354	Eh
Kinetic Energy	1395.23537349	Eh
Virial Ratio	2.00353531
Dispersion correction	-0.027620405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.33450	43.11901	-3.21548
y	-2.97654	2.81753	-0.15901
z	4.09620	-4.20762	-0.11142
μ [Debye]			8.18800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16796005	Eh
Final Single Point Energy	-1400.19558046
CPCM Dielectric	-0.02808852	Eh
Nuclear Repulsion	2124.73972094	Eh
Dispersion correction	-0.027620405	Eh

Report data

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