ipconazole_RSR_CONF37_octanol

Title:	ipconazole_RSR_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208151
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_CONF37_octanol
Cl	4.998193	3.386556	-0.478153
O	-2.095955	-1.515942	1.323264
N	-0.614826	-2.851933	-0.869047
N	-0.309605	-3.496736	0.261840
N	1.390448	-3.624063	-1.181098
C	-1.986840	-0.982854	0.025896
C	-3.279389	-0.180690	-0.333748
C	-0.795232	0.018352	-0.136030
C	-2.761379	1.126405	-0.950471
C	-1.433918	1.399997	-0.257953
C	-4.293169	0.012046	0.810390
C	-1.861699	-2.127124	-0.994780
C	0.276428	-0.070939	0.953611
C	-3.856103	0.961105	1.922308
C	-5.634296	0.471604	0.241419
C	1.465690	0.787919	0.627439
C	0.408697	-2.934198	-1.718661
C	1.596609	2.075172	1.140541
C	2.458231	0.322672	-0.232710
C	2.675897	2.881040	0.807017
C	3.544619	1.110908	-0.579015
C	0.901634	-3.943402	0.029990
C	3.642567	2.390323	-0.054863
H	-3.824077	-0.744909	-1.099524
H	-0.308104	-0.192611	-1.096254
H	-3.469599	1.951831	-0.854564
H	-2.591843	0.992382	-2.022896
H	-0.806976	2.099764	-0.812859
H	-1.595433	1.834857	0.731553
H	-4.462516	-0.970241	1.259741
H	-1.902809	-1.736553	-2.010937
H	-2.686225	-2.832642	-0.875206
H	0.615677	-1.101941	1.079569
H	-0.148741	0.234569	1.912025
H	-1.451113	-2.231026	1.427087
H	-4.601796	0.971204	2.720444
H	-2.907984	0.671271	2.372704
H	-3.761897	1.990140	1.568089
H	-5.569093	1.457196	-0.225448
H	-6.386981	0.540334	1.029564
H	-6.013926	-0.223439	-0.510659
H	0.394350	-2.488824	-2.701108
H	0.846940	2.464182	1.818818
H	2.394149	-0.681002	-0.637899
H	2.758341	3.877679	1.219457
H	4.305745	0.726999	-1.244951
H	1.446673	-4.518593	0.762125

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	1.734755
O2	C6	1.406859
O2	H35	0.968476
N3	C12	1.447705
N3	N4	1.337100
N3	C17	1.332746
N4	C22	1.311627
N5	C22	1.344489
N5	C17	1.314809
C6	C8	1.564789
C6	C7	1.563168
C6	C12	1.538439
C7	C11	1.540762
C7	C9	1.535311
C7	H24	1.096103
C8	C13	1.530930
C8	C10	1.527000
C8	H25	1.097192
C9	C10	1.522034
C9	H27	1.093984
C9	H26	1.091834
C10	H29	1.092846
C10	H28	1.091169
C11	C15	1.527594
C11	C14	1.525812
C11	H30	1.093381
C12	H32	1.091740
C12	H31	1.089408
C13	C16	1.502787
C13	H33	1.092667
C13	H34	1.092090
C14	H38	1.092364
C14	H36	1.092328
C14	H37	1.088940
C15	H39	1.092524
C15	H41	1.092165
C15	H40	1.091985
C16	C19	1.393359
C16	C18	1.391917
C17	H42	1.078780
C18	C20	1.387633
C18	H43	1.083232
C19	C21	1.386175
C19	H44	1.084272
C20	C23	1.384952
C20	H45	1.081755
C21	C23	1.386085
C21	H46	1.081744
C22	H47	1.078858

Solvation input


CPCM Dielectric	-0.02412593Eh
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	-1400.16954828	Eh
Nuclear Repulsion	2131.46349009	Eh
Electronic Energy	-3531.63303836	Eh
One Electron Energy	-6147.01135240	Eh
Two Electron Energy	2615.37831404	Eh
Potential Energy	-2795.40003124	Eh
Kinetic Energy	1395.23048296	Eh
Virial Ratio	2.00353996
Dispersion correction	-0.027752793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.19062	42.59885	-1.59177
y	-2.53984	2.48597	-0.05387
z	4.31202	-5.32192	-1.00990
μ [Debye]			4.79353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16954828	Eh
Final Single Point Energy	-1400.19730107
CPCM Dielectric	-0.02412593	Eh
Nuclear Repulsion	2131.46349009	Eh
Dispersion correction	-0.027752793	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License