ipconazole_RRR_CONF39_octanol

Title:	ipconazole_RRR_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436686
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_RRR_CONF39_octanol
Cl	6.668211	-0.496893	0.254030
O	-1.671580	0.100577	-1.711047
N	-3.424671	1.627073	0.138463
N	-4.042494	1.465277	-1.034721
N	-5.527116	1.964388	0.556167
C	-1.506645	0.110695	-0.314419
C	-2.195255	-1.062296	0.439847
C	-0.013275	-0.072916	0.004883
C	-1.301884	-1.301178	1.677909
C	0.008870	-0.522430	1.462411
C	-2.462346	-2.324421	-0.403328
C	-1.990490	1.459080	0.252962
C	0.891712	1.120068	-0.308815
C	-1.223009	-3.025446	-0.950114
C	-3.306394	-3.308711	0.403732
C	2.343652	0.753793	-0.176313
C	-4.321550	1.921194	1.077707
C	2.989810	0.045225	-1.187275
C	3.069622	1.068858	0.968324
C	4.315243	-0.341972	-1.066009
C	4.396994	0.689344	1.110847
C	-5.301402	1.673720	-0.735740
C	5.009202	-0.016782	0.089113
H	-3.187059	-0.742503	0.775606
H	0.323579	-0.906976	-0.618154
H	-1.102250	-2.364351	1.819289
H	-1.801086	-0.970911	2.589724
H	0.060349	0.344468	2.127591
H	0.888171	-1.127880	1.684071
H	-3.070483	-2.014777	-1.259335
H	-1.511381	2.284974	-0.275461
H	-1.746623	1.558568	1.310461
H	0.672050	1.954253	0.362605
H	0.695085	1.469299	-1.326139
H	-2.569156	0.402303	-1.917804
H	-1.500754	-3.970071	-1.423337
H	-0.711560	-2.432300	-1.707188
H	-0.500958	-3.266604	-0.165497
H	-2.762367	-3.712713	1.260965
H	-3.608347	-4.158509	-0.211901
H	-4.217875	-2.841707	0.783805
H	-4.055410	2.094720	2.108606
H	2.453461	-0.210476	-2.093729
H	2.598962	1.624641	1.770442
H	4.797552	-0.888609	-1.865301
H	4.942070	0.946199	2.009276
H	-6.079960	1.616406	-1.480420

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	1.734939
O2	C6	1.406370
O2	H35	0.969242
N3	C12	1.448519
N3	C17	1.331570
N3	N4	1.335756
N4	C22	1.310606
N5	C17	1.314252
N5	C22	1.343301
C6	C12	1.540834
C6	C7	1.555316
C6	C8	1.538122
C7	C9	1.545307
C7	H24	1.094841
C7	C11	1.541182
C8	C13	1.529908
C8	H25	1.094213
C8	C10	1.525431
C9	C10	1.539793
C9	H26	1.090953
C9	H27	1.090727
C10	H29	1.090355
C10	H28	1.093904
C11	C15	1.527282
C11	H30	1.094741
C11	C14	1.525243
C12	H32	1.089804
C12	H31	1.091273
C13	H33	1.093124
C13	C16	1.503278
C13	H34	1.093422
C14	H37	1.089295
C14	H38	1.093224
C14	H36	1.092428
C15	H39	1.092717
C15	H41	1.092404
C15	H40	1.091942
C16	C18	1.393425
C16	C19	1.391579
C17	H42	1.078747
C18	H43	1.083841
C18	C20	1.386146
C19	C21	1.387898
C19	H44	1.083425
C20	H45	1.081805
C20	C23	1.386230
C21	H46	1.081784
C21	C23	1.384685
C22	H47	1.078882

Solvation input


CPCM Dielectric	-0.02531774Eh
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	-1400.17120976	Eh
Nuclear Repulsion	2093.01329278	Eh
Electronic Energy	-3493.18450254	Eh
One Electron Energy	-6069.98413489	Eh
Two Electron Energy	2576.79963235	Eh
Potential Energy	-2795.41112520	Eh
Kinetic Energy	1395.23991544	Eh
Virial Ratio	2.00353437
Dispersion correction	-0.026502822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.69924	28.41889	-0.28035
y	-13.78031	14.16964	0.38933
z	3.03392	-1.92781	1.10612
μ [Debye]			3.06460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17120976	Eh
Final Single Point Energy	-1400.19771258
CPCM Dielectric	-0.02531774	Eh
Nuclear Repulsion	2093.01329278	Eh
Dispersion correction	-0.026502822	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License