ipconazole_RSR_CONF88_octanol

Title:	ipconazole_RSR_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436522
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_CONF88_octanol
Cl	5.283374	1.071403	1.231564
O	-1.554925	1.374608	1.000358
N	-0.224337	-1.942273	0.062766
N	-1.081155	-2.965706	0.089693
N	0.688385	-3.468565	-1.184367
C	-1.468253	0.261442	0.134432
C	-2.854090	-0.353136	-0.150644
C	-1.029868	0.784213	-1.253795
C	-3.486367	0.672164	-1.086121
C	-2.343982	1.045740	-2.031869
C	-3.695204	-0.799312	1.059618
C	-0.470027	-0.716895	0.786358
C	-0.121040	2.019351	-1.259167
C	-4.555204	0.299725	1.682882
C	-4.585688	-1.975439	0.666488
C	1.231213	1.814565	-0.636198
C	0.826974	-2.259227	-0.697070
C	2.211058	1.086732	-1.309563
C	1.543679	2.320781	0.622317
C	3.455945	0.850375	-0.746163
C	2.785565	2.101486	1.201332
C	-0.496512	-3.854058	-0.673077
C	3.731247	1.359295	0.513312
H	-2.664646	-1.249251	-0.751683
H	-0.490320	-0.023780	-1.757421
H	-3.818512	1.550340	-0.529529
H	-4.356679	0.279139	-1.614141
H	-2.372215	0.429390	-2.932103
H	-2.415779	2.083319	-2.363930
H	-3.015148	-1.171449	1.836076
H	-0.822154	-0.993357	1.782166
H	0.490627	-0.222005	0.920895
H	-0.631345	2.858757	-0.784559
H	0.019013	2.303945	-2.306042
H	-1.850077	1.078522	1.868412
H	-3.997372	1.197354	1.950018
H	-5.357778	0.609907	1.010325
H	-5.028296	-0.066514	2.596158
H	-5.265828	-1.704923	-0.145099
H	-5.198493	-2.308791	1.506816
H	-3.988038	-2.825403	0.334126
H	1.660358	-1.591485	-0.852551
H	2.005727	0.695818	-2.299783
H	0.807314	2.895272	1.168745
H	4.199750	0.280715	-1.287184
H	3.007665	2.505267	2.180161
H	-0.940279	-4.818784	-0.865136

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	1.734320
O2	H35	0.963483
O2	C6	1.412968
N3	C17	1.335315
N3	C12	1.444126
N3	N4	1.335020
N4	C22	1.308738
N5	C17	1.311169
N5	C22	1.346849
C6	C7	1.542569
C6	C8	1.546818
C6	C12	1.542273
C7	H24	1.095518
C7	C11	1.539896
C7	C9	1.525166
C8	C10	1.549416
C8	H25	1.094351
C8	C13	1.533481
C9	H27	1.091200
C9	H26	1.091471
C9	C10	1.529393
C10	H28	1.091378
C10	H29	1.091783
C11	C15	1.526692
C11	H30	1.097201
C11	C14	1.528378
C12	H32	1.088978
C12	H31	1.091814
C13	H34	1.093872
C13	H33	1.090993
C13	C16	1.502869
C14	H36	1.090081
C14	H37	1.092095
C14	H38	1.091797
C15	H41	1.090912
C15	H40	1.092156
C15	H39	1.092906
C16	C18	1.394008
C16	C19	1.392031
C17	H42	1.079158
C18	C20	1.386733
C18	H43	1.084209
C19	C21	1.387671
C19	H44	1.082061
C20	C23	1.386026
C20	H45	1.081879
C21	C23	1.385111
C21	H46	1.081884
C22	H47	1.079126

Solvation input


CPCM Dielectric	-0.02270600Eh
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	-1400.16625075	Eh
Nuclear Repulsion	2174.58858059	Eh
Electronic Energy	-3574.75483134	Eh
One Electron Energy	-6233.05624582	Eh
Two Electron Energy	2658.30141448	Eh
Potential Energy	-2795.41090097	Eh
Kinetic Energy	1395.24465022	Eh
Virial Ratio	2.00352741
Dispersion correction	-0.029030293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.76113	43.64935	-1.11178
y	0.19211	0.78170	0.97381
z	-3.25925	3.57119	0.31195
μ [Debye]			3.83943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16625075	Eh
Final Single Point Energy	-1400.19528104
CPCM Dielectric	-0.022706	Eh
Nuclear Repulsion	2174.58858059	Eh
Dispersion correction	-0.029030293	Eh

Report data

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