ipconazole_RSS_CONF33_water

Title:	ipconazole_RSS_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207991
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
ipconazole_RSS_CONF33_water
Cl	5.323278	-3.028018	0.845319
O	-1.911180	1.053557	-1.770102
N	-0.889303	2.660517	0.421325
N	0.103248	2.584673	1.313285
N	0.645541	4.004007	-0.335134
C	-1.981556	0.604160	-0.430900
C	-3.169815	-0.376463	-0.207369
C	-0.704666	-0.232408	-0.099606
C	-2.597030	-1.438190	0.729546
C	-1.200893	-1.652981	0.167963
C	-4.525051	0.215598	0.197953
C	-2.065593	1.820432	0.506398
C	0.420184	-0.143128	-1.132025
C	-5.527055	-0.897068	0.496295
C	-5.102754	1.125812	-0.885337
C	1.651844	-0.861301	-0.658633
C	-0.548298	3.503080	-0.553617
C	2.472856	-0.292545	0.313758
C	1.994450	-2.115746	-1.153446
C	3.599713	-0.948799	0.782518
C	3.119184	-2.790559	-0.698334
C	0.996339	3.401681	0.816255
C	3.913079	-2.198407	0.269405
H	-3.319094	-0.873806	-1.176516
H	-0.302852	0.137999	0.847790
H	-3.191288	-2.351482	0.743402
H	-2.548807	-1.066428	1.759230
H	-0.541186	-2.202720	0.839340
H	-1.264304	-2.224482	-0.763690
H	-4.403746	0.800089	1.117019
H	-2.161240	1.507706	1.544928
H	-2.929454	2.444624	0.278100
H	0.671933	0.901840	-1.330335
H	0.092577	-0.573369	-2.080565
H	-2.772955	1.392796	-2.031667
H	-5.229589	-1.505624	1.350370
H	-5.643992	-1.563496	-0.362337
H	-6.509919	-0.480599	0.723595
H	-6.098013	1.475933	-0.607059
H	-5.199766	0.591806	-1.834212
H	-4.509497	2.024190	-1.068154
H	-1.195696	3.743276	-1.381007
H	2.231237	0.684972	0.715676
H	1.377488	-2.580047	-1.913258
H	4.224804	-0.488508	1.535696
H	3.369006	-3.764317	-1.097474
H	1.937726	3.578385	1.313026

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	1.734529
O2	C6	1.414345
O2	H35	0.962370
N3	C12	1.447977
N3	N4	1.336601
N3	C17	1.332932
N4	C22	1.308492
N5	C22	1.345939
N5	C17	1.312979
C6	C8	1.562066
C6	C7	1.556775
C6	C12	1.537826
C7	C11	1.533456
C7	C9	1.527467
C7	H24	1.099491
C8	C13	1.529427
C8	C10	1.528353
C8	H25	1.093716
C9	C10	1.520102
C9	H27	1.095802
C9	H26	1.089696
C10	H29	1.094811
C10	H28	1.090034
C11	C15	1.528315
C11	C14	1.526776
C11	H30	1.095914
C12	H32	1.089950
C12	H31	1.088802
C13	C16	1.502285
C13	H33	1.093006
C13	H34	1.091862
C14	H37	1.093183
C14	H38	1.091391
C14	H36	1.090078
C15	H40	1.093132
C15	H41	1.091998
C15	H39	1.091130
C16	C18	1.393947
C16	C19	1.391349
C17	H42	1.077679
C18	C20	1.385717
C18	H43	1.084185
C19	C21	1.388354
C19	H44	1.083297
C20	C23	1.386724
C20	H45	1.081612
C21	C23	1.384714
C21	H46	1.081632
C22	H47	1.078988

Solvation input


CPCM Dielectric	-0.03196612Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.15974230	Eh
Nuclear Repulsion	2124.06295269	Eh
Electronic Energy	-3524.22269499	Eh
One Electron Energy	-6132.40993874	Eh
Two Electron Energy	2608.18724375	Eh
Potential Energy	-2795.42456874	Eh
Kinetic Energy	1395.26482645	Eh
Virial Ratio	2.00350823
Dispersion correction	-0.027573088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.42320	45.00120	-3.42199
y	3.80784	-4.08805	-0.28022
z	-3.84457	3.65351	-0.19105
μ [Debye]			8.74063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1597423	Eh
CPCM Dielectric	-0.03196612	Eh
Nuclear Repulsion	2124.06295269	Eh
Dispersion correction	-0.027573088	Eh

Report data

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