ipconazole_RSR_CONF288_water

Title:	ipconazole_RSR_CONF288_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208070
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_CONF288_water
Cl	5.405992	2.680461	-1.506744
O	-2.401649	0.498818	1.966304
N	-0.918125	-2.610515	0.621516
N	-1.489597	-3.201825	-0.430861
N	0.692590	-3.715772	-0.339147
C	-1.878882	-0.297218	0.920197
C	-2.870432	-0.215713	-0.259744
C	-0.598536	0.326430	0.328993
C	-2.454457	1.060789	-1.033595
C	-1.120301	1.530756	-0.444603
C	-4.374035	-0.219730	0.055194
C	-1.633387	-1.707584	1.495811
C	0.501550	0.653442	1.339027
C	-5.158003	-0.258074	-1.256837
C	-4.846622	-1.365102	0.943909
C	1.741508	1.160997	0.659128
C	0.377204	-2.923122	0.656779
C	2.613215	0.280788	0.021562
C	2.031255	2.520975	0.611394
C	3.740310	0.736207	-0.644408
C	3.153165	2.998208	-0.051356
C	-0.487354	-3.846969	-0.971020
C	3.999498	2.097642	-0.675819
H	-2.671065	-1.084003	-0.893777
H	-0.195732	-0.384893	-0.402560
H	-3.213719	1.839319	-0.943163
H	-2.358420	0.846949	-2.097901
H	-0.417891	1.863530	-1.208790
H	-1.269785	2.374037	0.233629
H	-4.619177	0.720808	0.559562
H	-2.566836	-2.182649	1.784620
H	-1.032963	-1.624323	2.404191
H	0.754825	-0.229707	1.932769
H	0.149177	1.410428	2.044957
H	-1.755400	0.556282	2.679214
H	-4.900421	0.564523	-1.924930
H	-4.970427	-1.190414	-1.795410
H	-6.231614	-0.198504	-1.070712
H	-4.562366	-2.337008	0.534494
H	-5.935353	-1.354774	1.021418
H	-4.458755	-1.296254	1.958886
H	1.041783	-2.581336	1.434551
H	2.418110	-0.785341	0.041304
H	1.373152	3.228854	1.099836
H	4.406077	0.035496	-1.129146
H	3.359953	4.059391	-0.075903
H	-0.617659	-4.446859	-1.858095

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	1.734457
O2	C6	1.414673
O2	H35	0.963940
N3	C12	1.446124
N3	N4	1.335562
N3	C17	1.332983
N4	C22	1.308615
N5	C22	1.344896
N5	C17	1.311347
C6	C7	1.543397
C6	C12	1.542962
C6	C8	1.541994
C7	C9	1.549625
C7	C11	1.536237
C7	H24	1.093468
C8	C13	1.528821
C8	C10	1.523513
C8	H25	1.096996
C9	C10	1.532238
C9	H26	1.091222
C9	H27	1.089816
C10	H29	1.092459
C10	H28	1.090000
C11	C14	1.528889
C11	C15	1.524805
C11	H30	1.095031
C12	H32	1.092060
C12	H31	1.086473
C13	C16	1.502455
C13	H33	1.093906
C13	H34	1.093404
C14	H37	1.092933
C14	H38	1.091252
C14	H36	1.090579
C15	H39	1.092256
C15	H40	1.091535
C15	H41	1.088742
C16	C18	1.393245
C16	C19	1.391320
C17	H42	1.078616
C18	C20	1.386097
C18	H43	1.084014
C19	C21	1.387685
C19	H44	1.082944
C20	C23	1.386243
C20	H45	1.081301
C21	C23	1.384649
C21	H46	1.081422
C22	H47	1.078772

Solvation input


CPCM Dielectric	-0.03279427Eh
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	-1400.15843032	Eh
Nuclear Repulsion	2124.52719978	Eh
Electronic Energy	-3524.68563010	Eh
One Electron Energy	-6132.96161124	Eh
Two Electron Energy	2608.27598114	Eh
Potential Energy	-2795.43709705	Eh
Kinetic Energy	1395.27866673	Eh
Virial Ratio	2.00349734
Dispersion correction	-0.027530205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.42376	42.83767	-0.58608
y	-5.56103	6.01242	0.45139
z	6.06896	-4.33875	1.73022
μ [Debye]			4.78297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15843032	Eh
Final Single Point Energy	-1400.18596052
CPCM Dielectric	-0.03279427	Eh
Nuclear Repulsion	2124.52719978	Eh
Dispersion correction	-0.027530205	Eh

Report data

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