ipconazole_RSR_CONF61_octanol

Title:	ipconazole_RSR_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436528
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RSR_CONF61_octanol
Cl	5.191580	4.496674	-0.330303
O	-0.837209	-1.563649	1.499649
N	-1.545187	-3.463053	-0.539969
N	-2.461929	-3.626091	-1.497714
N	-2.783273	-5.109599	0.145571
C	-0.824262	-1.163105	0.150456
C	-2.140659	-0.462625	-0.360173
C	0.331069	-0.169367	-0.177360
C	-1.664918	0.848778	-1.007518
C	-0.210242	0.602277	-1.375049
C	-3.269321	-0.257881	0.664534
C	-0.522180	-2.447966	-0.630927
C	0.678030	0.740701	1.011908
C	-4.370755	0.618907	0.069130
C	-3.898975	-1.566121	1.137889
C	1.798266	1.689429	0.694310
C	-1.749887	-4.353556	0.432965
C	3.116232	1.238084	0.654585
C	1.557220	3.030219	0.409317
C	4.163043	2.090202	0.340578
C	2.590968	3.900545	0.092536
C	-3.182388	-4.620932	-1.044396
C	3.889233	3.420199	0.060077
H	-2.562524	-1.085946	-1.156077
H	1.240699	-0.721566	-0.439002
H	-1.733108	1.678021	-0.295818
H	-2.272203	1.129581	-1.868534
H	-0.146630	-0.010657	-2.278441
H	0.342427	1.519003	-1.586528
H	-2.872449	0.281149	1.536824
H	0.409833	-2.879492	-0.261908
H	-0.380673	-2.229257	-1.687941
H	0.974669	0.119829	1.859621
H	-0.195660	1.313345	1.336672
H	-1.198891	-0.860216	2.047952
H	-4.791722	0.163402	-0.831220
H	-5.187745	0.744449	0.782348
H	-4.022580	1.617023	-0.196282
H	-4.314897	-2.119646	0.292833
H	-4.720736	-1.367179	1.829160
H	-3.197052	-2.219428	1.650750
H	-1.127517	-4.421009	1.310852
H	3.337851	0.201408	0.880152
H	0.543895	3.412738	0.438240
H	5.179433	1.720319	0.319993
H	2.380776	4.939424	-0.123767
H	-4.023067	-5.012714	-1.596033

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	1.734158
O2	C6	1.407453
O2	H35	0.962428
N3	N4	1.335767
N3	C17	1.334728
N3	C12	1.444028
N4	C22	1.309300
N5	C22	1.346889
N5	C17	1.312282
C6	C8	1.558771
C6	C12	1.533845
C6	C7	1.576171
C7	H24	1.095428
C7	C9	1.537909
C7	C11	1.538123
C8	C13	1.537194
C8	C10	1.524110
C8	H25	1.095813
C9	H26	1.094902
C9	H27	1.090410
C9	C10	1.520501
C10	H28	1.093550
C10	H29	1.091125
C11	H30	1.099523
C11	C14	1.528535
C11	C15	1.527096
C12	H31	1.091347
C12	H32	1.088640
C13	H33	1.091831
C13	H34	1.093950
C13	C16	1.501959
C14	H38	1.089911
C14	H37	1.091748
C14	H36	1.093311
C15	H39	1.092475
C15	H41	1.087443
C15	H40	1.092119
C16	C18	1.393673
C16	C19	1.391777
C17	H42	1.078230
C18	C20	1.385828
C18	H43	1.083832
C19	H44	1.083506
C19	C21	1.387967
C20	H45	1.081797
C20	C23	1.386559
C21	C23	1.384658
C21	H46	1.081775
C22	H47	1.079137

Solvation input


CPCM Dielectric	-0.02658757Eh
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	-1400.16805646	Eh
Nuclear Repulsion	2092.36625997	Eh
Electronic Energy	-3492.53431643	Eh
One Electron Energy	-6068.44874056	Eh
Two Electron Energy	2575.91442413	Eh
Potential Energy	-2795.39325459	Eh
Kinetic Energy	1395.22519814	Eh
Virial Ratio	2.00354270
Dispersion correction	-0.027282784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.75821	33.97308	0.21487
y	-9.77654	10.84428	1.06774
z	2.21838	-1.83430	0.38408
μ [Debye]			2.93548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16805646	Eh
Final Single Point Energy	-1400.19533924
CPCM Dielectric	-0.02658757	Eh
Nuclear Repulsion	2092.36625997	Eh
Dispersion correction	-0.027282784	Eh

Report data

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