ipconazole_RRR_CONF79_water

Title:	ipconazole_RRR_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436647
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_CONF79_water
Cl	6.780966	-0.275902	0.050092
O	-1.675530	-0.136237	-1.545162
N	-3.395708	1.463021	0.065019
N	-4.234825	1.347037	1.099158
N	-5.382164	1.612442	-0.808670
C	-1.418360	-0.033929	-0.161493
C	-2.046536	-1.149240	0.745040
C	0.094529	-0.113929	0.139851
C	-0.925607	-1.565770	1.719338
C	0.155733	-0.497009	1.609619
C	-2.712377	-2.365601	0.075289
C	-1.961783	1.347789	0.223421
C	0.928249	1.101422	-0.265056
C	-4.056119	-2.030643	-0.563198
C	-1.835608	-3.166033	-0.891955
C	2.398382	0.800073	-0.195757
C	-4.094236	1.614164	-1.059890
C	3.151550	1.122929	0.929281
C	3.033616	0.138626	-1.244641
C	4.497817	0.796839	1.014888
C	4.377809	-0.194962	-1.180252
C	-5.406697	1.438750	0.525320
C	5.099434	0.137363	-0.044279
H	-2.839415	-0.690492	1.339835
H	0.465147	-0.977076	-0.433135
H	-0.503092	-2.529574	1.424713
H	-1.301650	-1.688915	2.735236
H	-0.069052	0.368465	2.241242
H	1.138202	-0.860855	1.911473
H	-2.925945	-3.035348	0.916291
H	-1.501517	2.120123	-0.392960
H	-1.736645	1.583315	1.261631
H	0.701211	1.949201	0.386268
H	0.667538	1.402229	-1.283396
H	-1.283887	-0.949429	-1.878692
H	-3.946588	-1.363305	-1.417510
H	-4.552747	-2.936651	-0.916721
H	-4.727619	-1.549980	0.150983
H	-2.197317	-4.191606	-0.966204
H	-0.792593	-3.226207	-0.577034
H	-1.854717	-2.775166	-1.911181
H	-3.636122	1.742752	-2.026643
H	2.685209	1.640724	1.758776
H	2.471964	-0.122773	-2.133767
H	5.066259	1.057062	1.897535
H	4.853447	-0.706130	-2.006491
H	-6.319852	1.388880	1.097494

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	1.734141
O2	C6	1.411079
O2	H35	0.962241
N3	N4	1.336792
N3	C12	1.447242
N3	C17	1.332744
N4	C22	1.308046
N5	C17	1.312202
N5	C22	1.345474
C6	C12	1.533823
C6	C7	1.568543
C6	C8	1.544682
C7	H24	1.092194
C7	C11	1.539950
C7	C9	1.542477
C8	C13	1.528436
C8	H25	1.100315
C8	C10	1.520103
C9	H27	1.090239
C9	C10	1.524331
C9	H26	1.092813
C10	H29	1.090296
C10	H28	1.094770
C11	C14	1.524961
C11	H30	1.096110
C11	C15	1.531332
C12	H32	1.088136
C12	H31	1.090078
C13	H33	1.092931
C13	C16	1.502300
C13	H34	1.093376
C14	H38	1.091789
C14	H36	1.089581
C14	H37	1.092002
C15	H39	1.090021
C15	H41	1.091771
C15	H40	1.091181
C16	C19	1.393267
C16	C18	1.391836
C17	H42	1.077504
C18	C20	1.387839
C18	H43	1.083350
C19	H44	1.083664
C19	C21	1.386464
C20	H45	1.081623
C20	C23	1.385167
C21	H46	1.081756
C21	C23	1.386224
C22	H47	1.078760

Solvation input


CPCM Dielectric	-0.03018087Eh
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	-1400.15655541	Eh
Nuclear Repulsion	2099.09990662	Eh
Electronic Energy	-3499.25646203	Eh
One Electron Energy	-6081.91174665	Eh
Two Electron Energy	2582.65528461	Eh
Potential Energy	-2795.42567095	Eh
Kinetic Energy	1395.26911554	Eh
Virial Ratio	2.00350287
Dispersion correction	-0.027592472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.99196	31.01321	1.02125
y	-13.32879	12.74520	-0.58359
z	1.03312	-0.93403	0.09909
μ [Debye]			3.00034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15655541	Eh
Final Single Point Energy	-1400.18414789
CPCM Dielectric	-0.03018087	Eh
Nuclear Repulsion	2099.09990662	Eh
Dispersion correction	-0.027592472	Eh

Report data

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