ipconazole_RRR_CONF20_octanol

Title:	ipconazole_RRR_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208432
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_RRR_CONF20_octanol
Cl	5.953471	1.711653	-0.446683
O	-2.441183	-1.196497	-1.404185
N	-2.565883	1.423903	0.029662
N	-2.747719	1.605646	-1.280968
N	-2.345305	3.561137	-0.281488
C	-1.849679	-0.946211	-0.145985
C	-1.767754	-2.297372	0.607789
C	-0.365457	-0.551883	-0.355784
C	-0.416437	-2.912142	0.155100
C	0.247948	-1.887059	-0.769220
C	-2.931258	-3.287055	0.426400
C	-2.658804	0.102485	0.626485
C	0.326610	0.023955	0.893161
C	-2.718179	-4.490054	1.345383
C	-4.318099	-2.710149	0.690091
C	1.736748	0.452568	0.597759
C	-2.330906	2.598245	0.613067
C	2.832317	-0.295422	1.017631
C	1.979495	1.607585	-0.144043
C	4.130949	0.082539	0.704144
C	3.267372	2.003189	-0.467517
C	-2.602351	2.900493	-1.422982
C	4.336905	1.230510	-0.041452
H	-1.708901	-2.064760	1.678402
H	-0.287355	0.191833	-1.156080
H	-0.561784	-3.863451	-0.359808
H	0.213739	-3.127868	1.019723
H	1.336669	-1.895865	-0.697861
H	0.004324	-2.098720	-1.810903
H	-2.908614	-3.646120	-0.607963
H	-2.311181	0.191068	1.654487
H	-3.710623	-0.176228	0.667070
H	0.328420	-0.706138	1.706912
H	-0.220587	0.892166	1.265374
H	-2.543656	-0.345582	-1.856741
H	-2.769964	-4.194351	2.396901
H	-3.488676	-5.246296	1.181888
H	-1.754068	-4.976852	1.190631
H	-4.390554	-2.264628	1.685968
H	-5.070234	-3.500790	0.639946
H	-4.604218	-1.958396	-0.043920
H	-2.158654	2.702908	1.673039
H	2.679736	-1.193389	1.604240
H	1.151031	2.221023	-0.479504
H	4.966634	-0.516979	1.039294
H	3.430778	2.903788	-1.043940
H	-2.685134	3.380137	-2.385827

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	1.734646
O2	C6	1.412653
O2	H35	0.969208
N3	C12	1.452920
N3	N4	1.335607
N3	C17	1.332162
N4	C22	1.310698
N5	C22	1.343701
N5	C17	1.314381
C6	C8	1.549976
C6	C7	1.549362
C6	C12	1.533348
C7	C9	1.552072
C7	C11	1.538218
C7	H24	1.097171
C8	C13	1.539614
C8	C10	1.526398
C8	H25	1.095302
C9	C10	1.531852
C9	H26	1.091442
C9	H27	1.091436
C10	H28	1.091093
C10	H29	1.090530
C11	C14	1.528770
C11	C15	1.525019
C11	H30	1.095147
C12	H32	1.088876
C12	H31	1.088796
C13	C16	1.503150
C13	H33	1.093266
C13	H34	1.091676
C14	H36	1.093532
C14	H37	1.091924
C14	H38	1.091069
C15	H39	1.093394
C15	H40	1.092399
C15	H41	1.088930
C16	C19	1.394009
C16	C18	1.391421
C17	H42	1.078965
C18	C20	1.388371
C18	H43	1.083391
C19	C21	1.385556
C19	H44	1.084063
C20	C23	1.384257
C20	H45	1.081719
C21	C23	1.386530
C21	H46	1.081686
C22	H47	1.078880

Solvation input


CPCM Dielectric	-0.02510779Eh
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	-1400.17034571	Eh
Nuclear Repulsion	2120.21146523	Eh
Electronic Energy	-3520.38181094	Eh
One Electron Energy	-6124.34478548	Eh
Two Electron Energy	2603.96297454	Eh
Potential Energy	-2795.40075485	Eh
Kinetic Energy	1395.23040914	Eh
Virial Ratio	2.00354059
Dispersion correction	-0.027037264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.47236	32.70309	-0.76927
y	-29.99797	29.19881	-0.79916
z	8.89702	-7.33251	1.56451
μ [Debye]			4.87476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17034571	Eh
Final Single Point Energy	-1400.19738298
CPCM Dielectric	-0.02510779	Eh
Nuclear Repulsion	2120.21146523	Eh
Dispersion correction	-0.027037264	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License