ipconazole_RRR_CONF5_water

Title:	ipconazole_RRR_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208371
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_CONF5_water
Cl	6.854824	-0.081549	-0.004749
O	-1.611525	0.068784	-1.663382
N	-3.341025	1.392679	0.224341
N	-4.167511	1.082890	1.228679
N	-5.336087	1.751946	-0.564833
C	-1.360587	-0.045615	-0.279943
C	-1.972369	-1.314103	0.426623
C	0.159992	-0.149328	-0.003590
C	-0.788340	-1.957288	1.174006
C	0.238799	-0.848730	1.342126
C	-2.722487	-2.312436	-0.469727
C	-1.906837	1.249346	0.330557
C	0.961020	1.145964	-0.139390
C	-3.055167	-3.579704	0.318294
C	-4.019284	-1.751243	-1.048755
C	2.439165	0.878749	-0.106709
C	-4.051886	1.781054	-0.833234
C	3.109391	0.467672	-1.256635
C	3.167250	0.987903	1.074363
C	4.463643	0.171254	-1.236528
C	4.523083	0.695267	1.116542
C	-5.345223	1.310622	0.705320
C	5.160080	0.286861	-0.043654
H	-2.692813	-0.972692	1.176863
H	0.548332	-0.854636	-0.752140
H	-0.347570	-2.750660	0.562334
H	-1.090141	-2.412144	2.116949
H	-0.042309	-0.166991	2.151340
H	1.235927	-1.225760	1.570943
H	-2.065038	-2.612236	-1.297768
H	-1.460724	2.113685	-0.162412
H	-1.655730	1.311998	1.387728
H	0.702069	1.840039	0.663405
H	0.703403	1.635616	-1.082508
H	-1.354157	-0.752747	-2.095665
H	-3.609714	-4.283792	-0.304080
H	-2.167876	-4.099555	0.678334
H	-3.679494	-3.347323	1.185073
H	-4.526916	-2.508507	-1.649643
H	-3.860743	-0.884808	-1.685588
H	-4.705044	-1.459550	-0.249293
H	-3.601661	2.093507	-1.761033
H	2.568654	0.378918	-2.191403
H	2.673580	1.308280	1.983659
H	4.966310	-0.142858	-2.141146
H	5.071395	0.787354	2.044146
H	-6.250693	1.161135	1.272408

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	1.734761
O2	C6	1.410660
O2	H35	0.963338
N3	C12	1.445241
N3	N4	1.337065
N3	C17	1.332150
N4	C22	1.308729
N5	C22	1.344671
N5	C17	1.312272
C6	C7	1.575619
C6	C8	1.548963
C6	C12	1.532326
C7	C9	1.540842
C7	C11	1.537137
C7	H24	1.094742
C8	C13	1.529009
C8	C10	1.518659
C8	H25	1.099361
C9	C10	1.520585
C9	H26	1.094468
C9	H27	1.089550
C10	H28	1.094814
C10	H29	1.090309
C11	C14	1.528928
C11	C15	1.527054
C11	H30	1.098986
C12	H31	1.090466
C12	H32	1.088389
C13	C16	1.502459
C13	H34	1.093434
C13	H33	1.092372
C14	H38	1.093202
C14	H36	1.091152
C14	H37	1.089568
C15	H41	1.092928
C15	H39	1.091882
C15	H40	1.086923
C16	C18	1.393024
C16	C19	1.391745
C17	H42	1.077562
C18	C20	1.386458
C18	H43	1.083543
C19	C21	1.387695
C19	H44	1.083130
C20	C23	1.386123
C20	H45	1.081515
C21	C23	1.385141
C21	H46	1.081469
C22	H47	1.078801

Solvation input


CPCM Dielectric	-0.03111714Eh
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	-1400.15991622	Eh
Nuclear Repulsion	2088.99324237	Eh
Electronic Energy	-3489.15315859	Eh
One Electron Energy	-6061.70576905	Eh
Two Electron Energy	2572.55261046	Eh
Potential Energy	-2795.42300423	Eh
Kinetic Energy	1395.26308801	Eh
Virial Ratio	2.00350961
Dispersion correction	-0.027008713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.44324	33.41162	0.96838
y	-15.08714	14.49126	-0.59588
z	1.32318	-1.40860	-0.08542
μ [Debye]			2.89824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15991622	Eh
Final Single Point Energy	-1400.18692494
CPCM Dielectric	-0.03111714	Eh
Nuclear Repulsion	2088.99324237	Eh
Dispersion correction	-0.027008713	Eh

Report data

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