ipconazole_RSR_CONF9_octanol

Title:	ipconazole_RSR_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208130
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_CONF9_octanol
Cl	5.165226	0.398753	0.820067
O	-1.347757	-0.290290	1.258740
N	-0.022295	-1.936301	-0.782975
N	0.786171	-1.890838	0.281611
N	1.966620	-2.314724	-1.565269
C	-1.846505	-0.394813	-0.049722
C	-3.402767	-0.336376	-0.056013
C	-1.391117	0.778440	-0.991614
C	-3.687363	0.211098	-1.455877
C	-2.684183	1.342151	-1.597160
C	-3.992546	0.512143	1.097845
C	-1.449406	-1.762602	-0.636682
C	-0.562863	1.878709	-0.322169
C	-5.339926	1.141602	0.751831
C	-4.165515	-0.339070	2.355210
C	0.863511	1.511794	-0.019003
C	0.697862	-2.186806	-1.877143
C	1.756954	1.259607	-1.058464
C	1.339889	1.428324	1.285948
C	3.077812	0.923490	-0.812631
C	2.659816	1.095490	1.554490
C	1.968861	-2.118928	-0.234337
C	3.518319	0.841712	0.498818
H	-3.818054	-1.347229	0.043129
H	-0.791832	0.364357	-1.809705
H	-4.721498	0.516696	-1.607718
H	-3.490369	-0.560250	-2.206274
H	-2.545438	1.678867	-2.625603
H	-3.021030	2.211693	-1.023328
H	-3.306329	1.332337	1.332400
H	-1.889373	-1.909209	-1.621670
H	-1.824074	-2.557763	0.011257
H	-1.063186	2.221884	0.585419
H	-0.556399	2.734689	-1.004619
H	-0.438171	-0.624474	1.277385
H	-5.752646	1.646508	1.627869
H	-5.271695	1.890706	-0.038042
H	-6.070676	0.391246	0.438398
H	-4.489468	0.271182	3.201307
H	-3.247512	-0.845377	2.645906
H	-4.929808	-1.105339	2.197017
H	0.262287	-2.273270	-2.860619
H	1.422383	1.328210	-2.087449
H	0.672502	1.627952	2.115625
H	3.752628	0.726407	-1.634912
H	3.008624	1.032960	2.576862
H	2.860472	-2.146507	0.372148

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	1.735430
O2	C6	1.404189
O2	H35	0.969213
N3	C12	1.445067
N3	N4	1.337545
N3	C17	1.333635
N4	C22	1.310337
N5	C22	1.345259
N5	C17	1.312774
C6	C8	1.571961
C6	C7	1.557371
C6	C12	1.540473
C7	C11	1.548939
C7	C9	1.529818
C7	H24	1.097322
C8	C10	1.535082
C8	C13	1.531259
C8	H25	1.095390
C9	C10	1.518424
C9	H27	1.094020
C9	H26	1.088982
C10	H29	1.094921
C10	H28	1.091019
C11	C15	1.528217
C11	C14	1.526885
C11	H30	1.094819
C12	H32	1.092008
C12	H31	1.088699
C13	C16	1.503688
C13	H34	1.094752
C13	H33	1.091700
C14	H38	1.093284
C14	H36	1.092113
C14	H37	1.090739
C15	H41	1.093772
C15	H39	1.092352
C15	H40	1.087925
C16	C18	1.393671
C16	C19	1.391690
C17	H42	1.079086
C18	C20	1.384946
C18	H43	1.084184
C19	C21	1.387480
C19	H44	1.083338
C20	C23	1.385869
C20	H45	1.081834
C21	C23	1.384151
C21	H46	1.082045
C22	H47	1.078682

Solvation input


CPCM Dielectric	-0.02323496Eh
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	-1400.16545195	Eh
Nuclear Repulsion	2221.61583777	Eh
Electronic Energy	-3621.78128972	Eh
One Electron Energy	-6327.78833947	Eh
Two Electron Energy	2706.00704975	Eh
Potential Energy	-2795.39842457	Eh
Kinetic Energy	1395.23297262	Eh
Virial Ratio	2.00353524
Dispersion correction	-0.030689006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.54050	47.35411	-2.18639
y	5.64880	-5.51139	0.13741
z	-1.26865	-0.05430	-1.32296
μ [Debye]			6.50491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16545195	Eh
Final Single Point Energy	-1400.19614095
CPCM Dielectric	-0.02323496	Eh
Nuclear Repulsion	2221.61583777	Eh
Dispersion correction	-0.030689006	Eh

Report data

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