ipconazole_RSR_CONF235_octanol

Title:	ipconazole_RSR_CONF235_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208177
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_CONF235_octanol
Cl	5.395210	2.988237	-0.894630
O	-2.404752	-0.047826	1.999997
N	-0.788290	-2.774560	0.117102
N	0.535937	-2.685665	-0.030086
N	-0.319307	-4.092087	-1.544768
C	-1.829695	-0.577698	0.823543
C	-2.843598	-0.443173	-0.339891
C	-0.638101	0.279499	0.358804
C	-2.445711	0.847674	-1.098370
C	-1.325395	1.482650	-0.275874
C	-4.331138	-0.566765	0.041622
C	-1.486587	-2.044977	1.148298
C	0.383652	0.605596	1.446631
C	-4.965046	0.702706	0.608253
C	-5.137823	-1.030955	-1.169555
C	1.636539	1.211717	0.879822
C	-1.282713	-3.620205	-0.791061
C	1.862826	2.583956	0.914417
C	2.596183	0.401158	0.275804
C	3.012398	3.140181	0.369908
C	3.750932	0.936561	-0.271886
C	0.771948	-3.487353	-1.037162
C	3.949721	2.307843	-0.218537
H	-2.636949	-1.282098	-1.011719
H	-0.123819	-0.266789	-0.439335
H	-3.282097	1.529328	-1.252936
H	-2.072600	0.591875	-2.092112
H	-0.648862	2.090337	-0.878578
H	-1.737070	2.131236	0.502914
H	-4.415574	-1.349107	0.805014
H	-2.408426	-2.585756	1.368866
H	-0.869345	-2.097182	2.047532
H	0.652598	-0.306071	1.988845
H	-0.051639	1.292878	2.176991
H	-1.782932	-0.148728	2.729592
H	-5.084233	1.472925	-0.156750
H	-5.966078	0.482811	0.985611
H	-4.393618	1.133271	1.426939
H	-5.052169	-0.325666	-2.000526
H	-6.199249	-1.118197	-0.927479
H	-4.805416	-2.006210	-1.531868
H	-2.330770	-3.868479	-0.856799
H	1.133990	3.238799	1.376931
H	2.438439	-0.670471	0.233590
H	3.171709	4.209498	0.409418
H	4.487167	0.290227	-0.730840
H	1.769454	-3.647159	-1.416458

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	1.734784
O2	C6	1.412621
O2	H35	0.963924
N3	C12	1.443356
N3	C17	1.335788
N3	N4	1.335344
N4	C22	1.308666
N5	C22	1.346924
N5	C17	1.311067
C6	C7	1.549088
C6	C12	1.541459
C6	C8	1.539696
C7	C9	1.549158
C7	C11	1.540650
C7	H24	1.094464
C8	C13	1.527641
C8	C10	1.524061
C8	H25	1.095419
C9	C10	1.528006
C9	H27	1.091865
C9	H26	1.089993
C10	H29	1.093915
C10	H28	1.090978
C11	C14	1.527896
C11	C15	1.527469
C11	H30	1.096337
C12	H32	1.091941
C12	H31	1.091274
C13	C16	1.502791
C13	H33	1.094287
C13	H34	1.093280
C14	H37	1.092162
C14	H36	1.092095
C14	H38	1.087273
C15	H39	1.093290
C15	H41	1.092194
C15	H40	1.092171
C16	C19	1.393829
C16	C18	1.391202
C17	H42	1.079067
C18	C20	1.388305
C18	H43	1.083485
C19	C21	1.385664
C19	H44	1.083999
C20	C23	1.384785
C20	H45	1.081841
C21	C23	1.386643
C21	H46	1.081863
C22	H47	1.079084

Solvation input


CPCM Dielectric	-0.02591807Eh
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	-1400.16849889	Eh
Nuclear Repulsion	2114.87357791	Eh
Electronic Energy	-3515.04207680	Eh
One Electron Energy	-6113.82735209	Eh
Two Electron Energy	2598.78527529	Eh
Potential Energy	-2795.40763312	Eh
Kinetic Energy	1395.23913423	Eh
Virial Ratio	2.00353299
Dispersion correction	-0.027150783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.27602	43.78733	-1.48869
y	-5.38425	5.19039	-0.19386
z	3.64129	-2.35919	1.28210
μ [Debye]			5.01808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16849889	Eh
Final Single Point Energy	-1400.19564967
CPCM Dielectric	-0.02591807	Eh
Nuclear Repulsion	2114.87357791	Eh
Dispersion correction	-0.027150783	Eh

Report data

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