ipconazole_RSS_CONF9_octanol

Title:	ipconazole_RSS_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208001
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
ipconazole_RSS_CONF9_octanol
Cl	5.294165	0.182923	-0.518154
O	-1.256878	0.044667	-1.515155
N	-0.264681	1.550415	0.799104
N	0.584540	1.740590	-0.215883
N	1.608889	2.131235	1.727781
C	-1.821510	-0.095848	-0.233134
C	-3.317854	-0.433587	-0.427664
C	-1.267960	-1.308177	0.598169
C	-3.692131	-1.201981	0.832586
C	-2.502922	-2.137390	0.998215
C	-4.265787	0.690441	-0.880199
C	-1.650275	1.212039	0.555911
C	-0.235657	-2.179150	-0.122411
C	-4.902013	1.487473	0.257559
C	-5.375018	0.110237	-1.756588
C	1.140129	-1.583387	-0.239500
C	0.362137	1.785890	1.952077
C	1.895299	-1.336937	0.905653
C	1.710018	-1.285929	-1.473624
C	3.170416	-0.801509	0.831403
C	2.987817	-0.753618	-1.571092
C	1.697757	2.078997	0.386773
C	3.706626	-0.511796	-0.413238
H	-3.303345	-1.173170	-1.240250
H	-0.804252	-0.929054	1.514315
H	-4.638706	-1.737001	0.738417
H	-3.785710	-0.536525	1.695852
H	-2.408862	-2.550566	2.003259
H	-2.617782	-2.985021	0.316079
H	-3.691157	1.383560	-1.505400
H	-2.130043	1.142368	1.530831
H	-2.102887	2.045385	0.015964
H	-0.610585	-2.458133	-1.109247
H	-0.153576	-3.112938	0.442536
H	-0.409910	0.511467	-1.442651
H	-5.578830	0.867641	0.849682
H	-5.495265	2.310093	-0.146869
H	-4.180870	1.928137	0.945671
H	-5.967681	-0.628478	-1.210685
H	-4.971634	-0.381467	-2.643625
H	-6.061284	0.888780	-2.096070
H	-0.124287	1.704424	2.911688
H	1.486604	-1.568548	1.882733
H	1.152579	-1.474061	-2.383274
H	3.734663	-0.609528	1.734286
H	3.411653	-0.528113	-2.540634
H	2.598953	2.300053	-0.163102

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	1.736065
O2	C6	1.407882
O2	H35	0.969801
N3	C12	1.446897
N3	N4	1.336990
N3	C17	1.333303
N4	C22	1.310330
N5	C22	1.344964
N5	C17	1.312997
C6	C8	1.570740
C6	C7	1.546271
C6	C12	1.537037
C7	C11	1.538442
C7	C9	1.522742
C7	H24	1.098858
C8	C10	1.540377
C8	C13	1.530843
C8	H25	1.094570
C9	C10	1.522052
C9	H27	1.093991
C9	H26	1.091384
C10	H29	1.094066
C10	H28	1.090722
C11	C15	1.528099
C11	C14	1.527919
C11	H30	1.096125
C12	H32	1.091268
C12	H31	1.088807
C13	C16	1.503805
C13	H34	1.094469
C13	H33	1.091901
C14	H36	1.092192
C14	H37	1.091885
C14	H38	1.089830
C15	H39	1.093142
C15	H41	1.091942
C15	H40	1.091479
C16	C18	1.393698
C16	C19	1.391516
C17	H42	1.078934
C18	C20	1.384962
C18	H43	1.084140
C19	C21	1.387669
C19	H44	1.083326
C20	C23	1.385852
C20	H45	1.081864
C21	C23	1.384121
C21	H46	1.081897
C22	H47	1.078602

Solvation input


CPCM Dielectric	-0.02497422Eh
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	-1400.16867566	Eh
Nuclear Repulsion	2213.19399162	Eh
Electronic Energy	-3613.36266729	Eh
One Electron Energy	-6310.84823192	Eh
Two Electron Energy	2697.48556463	Eh
Potential Energy	-2795.40557930	Eh
Kinetic Energy	1395.23690363	Eh
Virial Ratio	2.00353472
Dispersion correction	-0.030527303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.82523	48.53828	-2.28695
y	-5.60449	5.06062	-0.54388
z	1.26996	-0.16049	1.10947
μ [Debye]			6.60714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16867566	Eh
CPCM Dielectric	-0.02497422	Eh
Nuclear Repulsion	2213.19399162	Eh
Dispersion correction	-0.030527303	Eh

Report data

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