ipconazole_RSR_CONF184_water

Title:	ipconazole_RSR_CONF184_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208085
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_CONF184_water
Cl	5.384307	2.961286	-1.381040
O	-2.210689	0.457397	1.984217
N	-0.979176	-2.717352	0.540525
N	-1.708508	-3.406769	-0.340002
N	0.466034	-3.908892	-0.568136
C	-1.807453	-0.356781	0.898551
C	-2.801656	-0.261221	-0.284659
C	-0.529671	0.275423	0.323146
C	-2.367958	1.012889	-1.054182
C	-1.053637	1.492252	-0.429153
C	-4.302810	-0.239718	0.046241
C	-1.557813	-1.770109	1.465551
C	0.570470	0.577214	1.340877
C	-5.109593	-0.229709	-1.251447
C	-4.788934	-1.403937	0.907438
C	1.784372	1.170599	0.684040
C	0.308870	-3.027349	0.388937
C	2.685434	0.366418	-0.010225
C	2.022776	2.541194	0.721773
C	3.792628	0.905248	-0.647354
C	3.123671	3.101540	0.089971
C	-0.801074	-4.101342	-0.977293
C	4.001384	2.274560	-0.591160
H	-2.626831	-1.132046	-0.923317
H	-0.131149	-0.422178	-0.424078
H	-3.131899	1.790257	-0.997917
H	-2.235291	0.788009	-2.112877
H	-0.344334	1.855160	-1.173017
H	-1.229875	2.316300	0.266399
H	-4.522845	0.695410	0.576203
H	-2.472993	-2.209714	1.855462
H	-0.870931	-1.692322	2.308874
H	0.861475	-0.335346	1.869120
H	0.195018	1.266540	2.098882
H	-3.092418	0.194997	2.269259
H	-4.962166	-1.159697	-1.806246
H	-6.176935	-0.137094	-1.043556
H	-4.836073	0.594470	-1.910858
H	-4.518637	-2.365679	0.466857
H	-5.876413	-1.376962	0.996153
H	-4.403936	-1.388038	1.928486
H	1.088879	-2.614267	1.009372
H	2.530515	-0.705430	-0.056362
H	1.339618	3.190102	1.255909
H	4.483523	0.263174	-1.176528
H	3.291448	4.169075	0.133252
H	-1.066805	-4.784335	-1.768682

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	1.734353
O2	C6	1.415682
O2	H35	0.963093
N3	C12	1.444909
N3	N4	1.335121
N3	C17	1.333469
N4	C22	1.308437
N5	C22	1.345366
N5	C17	1.310651
C6	C7	1.548405
C6	C12	1.543148
C6	C8	1.537368
C7	C9	1.550360
C7	C11	1.537342
C7	H24	1.093976
C8	C13	1.528779
C8	C10	1.523538
C8	H25	1.097183
C9	C10	1.532283
C9	H26	1.091363
C9	H27	1.090416
C10	H29	1.092661
C10	H28	1.090021
C11	C14	1.528068
C11	C15	1.527541
C11	H30	1.097151
C12	H32	1.090436
C12	H31	1.087583
C13	C16	1.502364
C13	H33	1.093842
C13	H34	1.091195
C14	H36	1.092893
C14	H37	1.091336
C14	H38	1.090370
C15	H39	1.091842
C15	H40	1.091425
C15	H41	1.091336
C16	C18	1.393063
C16	C19	1.391686
C17	H42	1.078884
C18	C20	1.386416
C18	H43	1.083968
C19	C21	1.387491
C19	H44	1.083092
C20	C23	1.386273
C20	H45	1.081490
C21	C23	1.384997
C21	H46	1.081505
C22	H47	1.078605

Solvation input


CPCM Dielectric	-0.02958617Eh
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	-1400.15812418	Eh
Nuclear Repulsion	2116.63358861	Eh
Electronic Energy	-3516.79171279	Eh
One Electron Energy	-6117.22687334	Eh
Two Electron Energy	2600.43516056	Eh
Potential Energy	-2795.42670614	Eh
Kinetic Energy	1395.26858196	Eh
Virial Ratio	2.00350437
Dispersion correction	-0.027313466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.79963	42.11276	-1.68686
y	-6.80254	7.01127	0.20873
z	5.24746	-3.97762	1.26984
μ [Debye]			5.39291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15812418	Eh
Final Single Point Energy	-1400.18543765
CPCM Dielectric	-0.02958617	Eh
Nuclear Repulsion	2116.63358861	Eh
Dispersion correction	-0.027313466	Eh

Report data

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