ipconazole_RRR_CONF10_octanol

Title:	ipconazole_RRR_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208443
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_CONF10_octanol
Cl	6.747146	-0.288419	0.062696
O	-1.664137	-0.167043	-1.527229
N	-3.421943	1.517504	0.131935
N	-4.008792	1.314416	-1.051030
N	-5.538628	1.839154	0.487222
C	-1.474473	-0.005461	-0.143306
C	-2.102996	-1.102673	0.776734
C	0.035047	-0.107868	0.142571
C	-1.055402	-1.334203	1.894623
C	0.107491	-0.372344	1.638602
C	-2.546358	-2.428873	0.128472
C	-1.988124	1.385087	0.282054
C	0.890128	1.057023	-0.357479
C	-3.830717	-2.306836	-0.687227
C	-1.469766	-3.165124	-0.664290
C	2.357874	0.749119	-0.260414
C	-4.346390	1.827513	1.039739
C	2.976974	-0.056019	-1.214388
C	3.129904	1.224513	0.795283
C	4.321608	-0.380181	-1.124486
C	4.477519	0.911174	0.904733
C	-5.277603	1.515523	-0.790632
C	5.062889	0.108036	-0.059642
H	-3.009835	-0.698460	1.238206
H	0.369666	-1.014430	-0.377249
H	-0.691945	-2.363368	1.860496
H	-1.489130	-1.199197	2.886168
H	-0.014790	0.559692	2.198996
H	1.067626	-0.790721	1.942591
H	-2.794803	-3.067976	0.985545
H	-1.517681	2.165759	-0.317685
H	-1.762333	1.589274	1.327850
H	0.677834	1.960759	0.219551
H	0.633392	1.275837	-1.397546
H	-2.548491	0.148935	-1.765745
H	-4.219312	-3.297209	-0.935088
H	-4.612035	-1.786097	-0.129448
H	-3.683951	-1.778973	-1.628642
H	-0.546660	-3.293357	-0.095983
H	-1.222171	-2.652154	-1.592293
H	-1.816847	-4.167111	-0.926134
H	-4.109220	2.036215	2.071178
H	2.403723	-0.437066	-2.051559
H	2.678735	1.856037	1.551333
H	4.783282	-1.003039	-1.878948
H	5.059097	1.292990	1.733142
H	-6.036745	1.425430	-1.551908

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	1.734608
O2	C6	1.406174
O2	H35	0.968924
N3	C12	1.447725
N3	N4	1.336055
N3	C17	1.332222
N4	C22	1.310776
N5	C22	1.343794
N5	C17	1.314094
C6	C7	1.563774
C6	C12	1.542204
C6	C8	1.539761
C7	C9	1.549431
C7	C11	1.541305
C7	H24	1.094852
C8	C13	1.529112
C8	C10	1.520955
C8	H25	1.097286
C9	C10	1.530699
C9	H26	1.091992
C9	H27	1.090646
C10	H28	1.094388
C10	H29	1.090554
C11	C14	1.526380
C11	C15	1.526299
C11	H30	1.097612
C12	H31	1.091078
C12	H32	1.089203
C13	C16	1.502832
C13	H34	1.093404
C13	H33	1.093056
C14	H36	1.092373
C14	H37	1.092128
C14	H38	1.089239
C15	H41	1.092248
C15	H39	1.091577
C15	H40	1.088867
C16	C18	1.393413
C16	C19	1.391591
C17	H42	1.078737
C18	C20	1.386075
C18	H43	1.083821
C19	C21	1.387886
C19	H44	1.083507
C20	C23	1.386271
C20	H45	1.081808
C21	C23	1.384813
C21	H46	1.081794
C22	H47	1.078867

Solvation input


CPCM Dielectric	-0.02496101Eh
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	-1400.16941066	Eh
Nuclear Repulsion	2098.80445360	Eh
Electronic Energy	-3498.97386426	Eh
One Electron Energy	-6081.58355483	Eh
Two Electron Energy	2582.60969057	Eh
Potential Energy	-2795.40568038	Eh
Kinetic Energy	1395.23626972	Eh
Virial Ratio	2.00353570
Dispersion correction	-0.027180473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.14057	29.87774	-0.26283
y	-12.60515	13.05110	0.44595
z	2.87363	-1.64907	1.22457
μ [Debye]			3.37927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16941066	Eh
Final Single Point Energy	-1400.19659113
CPCM Dielectric	-0.02496101	Eh
Nuclear Repulsion	2098.8044536	Eh
Dispersion correction	-0.027180473	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License