ipconazole_RSR_CONF285_octanol

Title:	ipconazole_RSR_CONF285_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208166
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_CONF285_octanol
Cl	5.360783	4.337421	-0.586954
O	-1.202790	-1.100655	1.555934
N	-1.225393	-3.268896	-0.449186
N	-1.569835	-3.790175	0.732249
N	-2.369102	-5.050220	-0.928881
C	-1.131136	-0.863313	0.169264
C	-2.512694	-0.523241	-0.490069
C	-0.281830	0.410970	-0.039834
C	-2.455672	0.987805	-0.806666
C	-1.313399	1.531982	0.038690
C	-3.763879	-0.949581	0.302594
C	-0.451216	-2.047473	-0.530436
C	0.911122	0.535620	0.897663
C	-4.107967	-0.060523	1.495634
C	-4.963567	-1.026352	-0.639019
C	1.982515	1.517265	0.487379
C	-1.710546	-4.029190	-1.429472
C	1.924693	2.306350	-0.656366
C	3.116361	1.632840	1.293649
C	2.954759	3.177343	-0.991384
C	4.154863	2.490597	0.976806
C	-2.257171	-4.854783	0.395576
C	4.064911	3.261670	-0.172629
H	-2.562360	-1.067073	-1.439190
H	0.083299	0.370996	-1.074282
H	-3.401430	1.500553	-0.626628
H	-2.223770	1.138842	-1.863834
H	-0.940166	2.492485	-0.320246
H	-1.626370	1.679200	1.076910
H	-3.598715	-1.963046	0.682824
H	0.533198	-2.237537	-0.097021
H	-0.310325	-1.831431	-1.588274
H	1.395677	-0.437962	1.017945
H	0.563874	0.806247	1.897938
H	-1.525544	-2.000967	1.708153
H	-3.278659	0.046445	2.190892
H	-4.415946	0.939490	1.183445
H	-4.947182	-0.487528	2.048773
H	-5.185633	-0.055833	-1.089934
H	-5.861741	-1.348519	-0.108179
H	-4.793544	-1.734782	-1.452554
H	-1.557358	-3.807787	-2.474157
H	1.072950	2.258005	-1.321030
H	3.195592	1.030988	2.191473
H	2.882492	3.778713	-1.887549
H	5.023888	2.552790	1.617477
H	-2.688117	-5.511100	1.135413

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	1.734413
O2	C6	1.408659
O2	H35	0.968454
N3	C12	1.448387
N3	N4	1.336473
N3	C17	1.332059
N4	C22	1.311171
N5	C22	1.343470
N5	C17	1.314074
C6	C7	1.568143
C6	C8	1.545587
C6	C12	1.534310
C7	C9	1.544909
C7	C11	1.541280
C7	H24	1.095012
C8	C10	1.525440
C8	C13	1.522358
C8	H25	1.097725
C9	C10	1.521691
C9	H27	1.092792
C9	H26	1.090771
C10	H29	1.094315
C10	H28	1.091194
C11	C14	1.527143
C11	C15	1.527017
C11	H30	1.094973
C12	H31	1.092265
C12	H32	1.088828
C13	C16	1.509915
C13	H33	1.094131
C13	H34	1.092872
C14	H38	1.092052
C14	H37	1.091943
C14	H36	1.087464
C15	H39	1.092952
C15	H41	1.092071
C15	H40	1.091925
C16	C19	1.396079
C16	C18	1.390738
C17	H42	1.078820
C18	C20	1.389929
C18	H43	1.081472
C19	C21	1.383699
C19	H44	1.083786
C20	C23	1.381994
C20	H45	1.081656
C21	C23	1.387028
C21	H46	1.081449
C22	H47	1.078807

Solvation input


CPCM Dielectric	-0.02535198Eh
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	-1400.16830868	Eh
Nuclear Repulsion	2079.92904146	Eh
Electronic Energy	-3480.09735014	Eh
One Electron Energy	-6043.79809259	Eh
Two Electron Energy	2563.70074245	Eh
Potential Energy	-2795.41040493	Eh
Kinetic Energy	1395.24209624	Eh
Virial Ratio	2.00353072
Dispersion correction	-0.026296975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.90731	38.60514	-0.30217
y	-9.84809	9.74843	-0.09965
z	2.12363	-3.05973	-0.93610
μ [Debye]			2.51306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16830868	Eh
Final Single Point Energy	-1400.19460566
CPCM Dielectric	-0.02535198	Eh
Nuclear Repulsion	2079.92904146	Eh
Dispersion correction	-0.026296975	Eh

Report data

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