ipconazole_RRR_CONF21_water

Title:	ipconazole_RRR_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208386
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_CONF21_water
Cl	5.975725	1.677223	-0.275682
O	-2.490081	-0.899860	-1.545085
N	-2.610523	1.402004	0.356149
N	-2.880520	1.836696	-0.878834
N	-2.376280	3.561774	0.455240
C	-1.859216	-0.879182	-0.279114
C	-1.735929	-2.342546	0.212158
C	-0.387817	-0.429902	-0.457269
C	-0.394360	-2.842609	-0.385587
C	0.224236	-1.655846	-1.130686
C	-2.893852	-3.302851	-0.104104
C	-2.658080	-0.007087	0.697749
C	0.332985	-0.091836	0.858435
C	-2.631652	-4.645489	0.577450
C	-4.275067	-2.805801	0.309316
C	1.748054	0.351084	0.615753
C	-2.311804	2.439204	1.134610
C	2.006122	1.609793	0.076133
C	2.829440	-0.482755	0.882174
C	3.298356	2.026786	-0.199964
C	4.132151	-0.084484	0.614477
C	-2.724163	3.132865	-0.769234
C	4.354126	1.169410	0.070694
H	-1.641786	-2.304874	1.304439
H	-0.339132	0.451320	-1.105946
H	-0.544763	-3.689806	-1.057016
H	0.268532	-3.196056	0.406304
H	1.314416	-1.659280	-1.099998
H	-0.056544	-1.678680	-2.183904
H	-2.905511	-3.472536	-1.185978
H	-2.278246	-0.101668	1.713323
H	-3.701374	-0.317079	0.720545
H	0.329449	-0.950556	1.534364
H	-0.188057	0.711338	1.382868
H	-2.613712	0.018418	-1.826629
H	-2.636112	-4.536463	1.665191
H	-3.404655	-5.371286	0.318610
H	-1.672425	-5.080634	0.295040
H	-4.311205	-2.557848	1.373198
H	-5.021884	-3.583158	0.135239
H	-4.592649	-1.931269	-0.255997
H	-2.068287	2.336970	2.180358
H	1.184813	2.285109	-0.133997
H	2.659606	-1.464959	1.306385
H	3.477064	3.007561	-0.619242
H	4.959259	-0.748018	0.827279
H	-2.870374	3.793368	-1.609103

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	1.734195
O2	C6	1.414603
O2	H35	0.968394
N3	C12	1.450686
N3	N4	1.336802
N3	C17	1.330796
N4	C22	1.310158
N5	C22	1.343251
N5	C17	1.313721
C6	C8	1.548744
C6	C7	1.548542
C6	C12	1.533947
C7	C9	1.551506
C7	C11	1.537203
C7	H24	1.096978
C8	C13	1.537830
C8	C10	1.526774
C8	H25	1.095310
C9	C10	1.531744
C9	H27	1.091532
C9	H26	1.091412
C10	H28	1.090617
C10	H29	1.090242
C11	C14	1.528379
C11	C15	1.525034
C11	H30	1.095162
C12	H32	1.088612
C12	H31	1.088398
C13	C16	1.502496
C13	H33	1.092837
C13	H34	1.091606
C14	H36	1.093200
C14	H37	1.091473
C14	H38	1.090515
C15	H39	1.092992
C15	H40	1.091935
C15	H41	1.088689
C16	C18	1.393606
C16	C19	1.391281
C17	H42	1.078583
C18	C20	1.385634
C18	H43	1.083861
C19	C21	1.388286
C19	H44	1.083293
C20	C23	1.386723
C20	H45	1.081504
C21	C23	1.384638
C21	H46	1.081513
C22	H47	1.078435

Solvation input


CPCM Dielectric	-0.02956257Eh
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	-1400.15885075	Eh
Nuclear Repulsion	2120.32026688	Eh
Electronic Energy	-3520.47911762	Eh
One Electron Energy	-6124.52349127	Eh
Two Electron Energy	2604.04437365	Eh
Potential Energy	-2795.42280388	Eh
Kinetic Energy	1395.26395314	Eh
Virial Ratio	2.00350822
Dispersion correction	-0.027028107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.07889	32.37687	-0.70201
y	-30.65431	29.54853	-1.10578
z	4.09155	-2.57577	1.51578
μ [Debye]			5.09195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15885075	Eh
Final Single Point Energy	-1400.18587885
CPCM Dielectric	-0.02956257	Eh
Nuclear Repulsion	2120.32026688	Eh
Dispersion correction	-0.027028107	Eh

Report data

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