ipconazole_RRR_CONF37_octanol

Title:	ipconazole_RRR_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208424
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_CONF37_octanol
Cl	6.718088	-0.358821	-0.033501
O	-1.691008	0.151215	-1.653936
N	-3.428582	1.548269	0.299352
N	-4.069634	1.443009	-0.867716
N	-5.532988	1.740161	0.791258
C	-1.494602	0.106382	-0.262661
C	-2.112326	-1.119630	0.467194
C	0.010281	-0.079845	0.001729
C	-1.306298	-1.139170	1.775566
C	0.098162	-0.599371	1.440671
C	-2.062153	-2.404039	-0.397125
C	-1.988285	1.423971	0.365392
C	0.888322	1.136019	-0.298238
C	-1.866502	-3.683879	0.409471
C	-3.343154	-2.529908	-1.220402
C	2.350078	0.791933	-0.235899
C	-4.313377	1.720919	1.279850
C	2.963230	0.115005	-1.288541
C	3.121657	1.104403	0.879092
C	4.301387	-0.242077	-1.236599
C	4.462934	0.754906	0.952011
C	-5.329115	1.562870	-0.525118
C	5.042185	0.081376	-0.110107
H	-3.168452	-0.948483	0.703868
H	0.325221	-0.880613	-0.677412
H	-1.276459	-2.122194	2.241296
H	-1.791917	-0.490230	2.507719
H	0.382117	0.198933	2.131226
H	0.864035	-1.369721	1.534029
H	-1.223373	-2.338941	-1.097104
H	-1.549848	2.275114	-0.158066
H	-1.709278	1.508359	1.414638
H	0.681320	1.940396	0.412610
H	0.647653	1.520310	-1.293223
H	-2.587967	0.473308	-1.830490
H	-1.941344	-4.554868	-0.245167
H	-0.887717	-3.733339	0.888289
H	-2.625467	-3.798914	1.187394
H	-3.563094	-1.630805	-1.795064
H	-4.202864	-2.718931	-0.571749
H	-3.279134	-3.359950	-1.926955
H	-4.030055	1.828150	2.315324
H	2.389710	-0.137556	-2.172894
H	2.676021	1.636690	1.710866
H	4.759191	-0.763392	-2.066806
H	5.044936	1.010129	1.827516
H	-6.124524	1.521757	-1.252828

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	1.734443
O2	C6	1.405785
O2	H35	0.969253
N3	C12	1.447158
N3	N4	1.335693
N3	C17	1.331933
N4	C22	1.310737
N5	C22	1.343816
N5	C17	1.313980
C6	C7	1.554792
C6	C12	1.540849
C6	C8	1.539239
C7	C11	1.548958
C7	C9	1.536848
C7	H24	1.095768
C8	C10	1.532379
C8	C13	1.529464
C8	H25	1.096198
C9	C10	1.541443
C9	H27	1.092244
C9	H26	1.088178
C10	H28	1.093063
C10	H29	1.090283
C11	C15	1.527937
C11	C14	1.525407
C11	H30	1.094422
C12	H31	1.091183
C12	H32	1.088983
C13	C16	1.503001
C13	H34	1.093433
C13	H33	1.093242
C14	H38	1.092898
C14	H36	1.092142
C14	H37	1.090749
C15	H40	1.093427
C15	H41	1.091918
C15	H39	1.089494
C16	C18	1.393643
C16	C19	1.391466
C17	H42	1.078877
C18	C20	1.385954
C18	H43	1.083878
C19	C21	1.387980
C19	H44	1.083406
C20	C23	1.386502
C20	H45	1.081942
C21	C23	1.384655
C21	H46	1.081838
C22	H47	1.078855

Solvation input


CPCM Dielectric	-0.02571063Eh
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	-1400.16938559	Eh
Nuclear Repulsion	2092.12313617	Eh
Electronic Energy	-3492.29252176	Eh
One Electron Energy	-6068.15899222	Eh
Two Electron Energy	2575.86647046	Eh
Potential Energy	-2795.40546090	Eh
Kinetic Energy	1395.23607531	Eh
Virial Ratio	2.00353582
Dispersion correction	-0.026490940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.88794	29.71575	-0.17219
y	-13.81167	14.16697	0.35530
z	3.36707	-2.20537	1.16170
μ [Debye]			3.11869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16938559	Eh
Final Single Point Energy	-1400.19587653
CPCM Dielectric	-0.02571063	Eh
Nuclear Repulsion	2092.12313617	Eh
Dispersion correction	-0.026490940	Eh

Report data

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