ipconazole_RRR_CONF42_water

Title:	ipconazole_RRR_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208374
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_CONF42_water
Cl	5.916504	1.659634	-0.514035
O	-2.475456	-1.169730	-1.324748
N	-2.548979	1.514695	-0.056467
N	-2.730370	1.646313	-1.374524
N	-2.140553	3.609577	-0.475924
C	-1.892756	-0.880172	-0.069377
C	-1.896484	-2.159219	0.797700
C	-0.388814	-0.585256	-0.267110
C	-0.571564	-2.884958	0.460121
C	0.158468	-1.985902	-0.545731
C	-3.173688	-3.019542	0.747901
C	-2.690141	0.235906	0.613677
C	0.302232	0.054075	0.949968
C	-3.276286	-3.973931	-0.439999
C	-3.302991	-3.816450	2.044332
C	1.711454	0.459812	0.626878
C	-2.195171	2.689235	0.460028
C	2.805592	-0.293019	1.040614
C	1.949089	1.598849	-0.140518
C	4.101595	0.067660	0.696822
C	3.234050	1.976629	-0.494856
C	-2.473805	2.915067	-1.576306
C	4.303342	1.200602	-0.073011
H	-1.819227	-1.804157	1.831392
H	-0.248047	0.080909	-1.124873
H	-0.727134	-3.884633	0.056459
H	0.025419	-3.014346	1.364429
H	1.244209	-2.044100	-0.454847
H	-0.084694	-2.282184	-1.566671
H	-4.030799	-2.338224	0.700617
H	-2.372011	0.383790	1.643680
H	-3.748001	-0.032358	0.642217
H	0.301014	-0.632513	1.800249
H	-0.238892	0.943794	1.276445
H	-2.520247	-0.340104	-1.823191
H	-4.268000	-4.429569	-0.466069
H	-3.115200	-3.478622	-1.394214
H	-2.558482	-4.792857	-0.363211
H	-2.447339	-4.481564	2.187067
H	-4.200293	-4.438343	2.039515
H	-3.360739	-3.162046	2.916090
H	-2.002011	2.833413	1.511256
H	2.652521	-1.178300	1.645760
H	1.116108	2.211202	-0.468061
H	4.939010	-0.531826	1.026955
H	3.396664	2.864600	-1.090350
H	-2.529896	3.353948	-2.559817

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	1.734216
O2	C6	1.413980
O2	H35	0.968881
N3	C12	1.450628
N3	N4	1.336974
N3	C17	1.330974
N4	C22	1.310068
N5	C22	1.343221
N5	C17	1.313780
C6	C8	1.545288
C6	C7	1.545250
C6	C12	1.532324
C7	C9	1.547924
C7	C11	1.540742
C7	H24	1.095699
C8	C13	1.538690
C8	C10	1.529365
C8	H25	1.095148
C9	C10	1.533945
C9	H27	1.091285
C9	H26	1.089264
C10	H28	1.091091
C10	H29	1.090518
C11	C15	1.527257
C11	C14	1.527250
C11	H30	1.095933
C12	H32	1.091718
C12	H31	1.088110
C13	C16	1.501638
C13	H33	1.092878
C13	H34	1.091331
C14	H36	1.091688
C14	H38	1.091686
C14	H37	1.087109
C15	H39	1.093110
C15	H40	1.091753
C15	H41	1.091577
C16	C19	1.393834
C16	C18	1.391068
C17	H42	1.078507
C18	C20	1.388491
C18	H43	1.083215
C19	C21	1.385423
C19	H44	1.084490
C20	C23	1.384522
C20	H45	1.081497
C21	C23	1.386923
C21	H46	1.081457
C22	H47	1.078451

Solvation input


CPCM Dielectric	-0.02926230Eh
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	-1400.15701792	Eh
Nuclear Repulsion	2119.82856094	Eh
Electronic Energy	-3519.98557886	Eh
One Electron Energy	-6123.56133417	Eh
Two Electron Energy	2603.57575532	Eh
Potential Energy	-2795.42618288	Eh
Kinetic Energy	1395.26916496	Eh
Virial Ratio	2.00350316
Dispersion correction	-0.027069249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.95944	32.12543	-0.83402
y	-30.76519	30.09758	-0.66761
z	9.33103	-7.54186	1.78916
μ [Debye]			5.29669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15701792	Eh
Final Single Point Energy	-1400.18408717
CPCM Dielectric	-0.0292623	Eh
Nuclear Repulsion	2119.82856094	Eh
Dispersion correction	-0.027069249	Eh

Report data

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