ipconazole_RSR_CONF109_water

Title:	ipconazole_RSR_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436515
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_RSR_CONF109_water
Cl	5.139520	3.418836	-0.822600
O	-2.046757	-1.078934	1.559782
N	-0.757518	-2.769357	-0.547804
N	-0.532297	-3.413835	0.601874
N	1.184874	-3.710937	-0.806094
C	-1.939522	-0.699337	0.203868
C	-3.167767	0.182589	-0.186857
C	-0.712015	0.228436	-0.000668
C	-2.656227	1.643203	-0.174047
C	-1.244541	1.601033	0.392715
C	-4.448358	-0.019352	0.640840
C	-1.915649	-1.922575	-0.724916
C	0.555255	-0.143191	0.779430
C	-5.565416	0.873321	0.098657
C	-4.956347	-1.459353	0.646390
C	1.711842	0.738969	0.402018
C	0.275739	-2.946576	-1.367710
C	2.045799	1.861701	1.153666
C	2.465186	0.463011	-0.736752
C	3.095109	2.691616	0.785592
C	3.518278	1.278347	-1.122068
C	0.642861	-3.958973	0.397609
C	3.822993	2.391340	-0.354015
H	-3.431815	-0.074459	-1.219648
H	-0.475976	0.239603	-1.072932
H	-3.295373	2.302496	0.413147
H	-2.644840	2.045355	-1.188178
H	-0.620802	2.417487	0.028132
H	-1.269035	1.681831	1.483766
H	-4.247430	0.283006	1.674328
H	-1.906021	-1.593641	-1.762558
H	-2.808270	-2.532027	-0.585010
H	0.852026	-1.178577	0.610396
H	0.360882	-0.048681	1.849490
H	-1.434478	-1.808003	1.728553
H	-6.478679	0.742565	0.682265
H	-5.318203	1.934502	0.126371
H	-5.801416	0.617208	-0.937664
H	-5.153340	-1.810136	-0.369368
H	-5.897825	-1.526547	1.194804
H	-4.263515	-2.152970	1.115640
H	0.317443	-2.520020	-2.357088
H	1.482455	2.097892	2.048156
H	2.235356	-0.410212	-1.337106
H	3.339867	3.558085	1.384920
H	4.093888	1.044431	-2.007232
H	1.122080	-4.564838	1.149975

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	1.734521
O2	C6	1.412125
O2	H35	0.966908
N3	C17	1.330892
N3	N4	1.337100
N3	C12	1.445571
N4	C22	1.311448
N5	C22	1.343205
N5	C17	1.313844
C6	C12	1.536073
C6	C7	1.561744
C6	C8	1.552215
C7	C11	1.538108
C7	C9	1.547653
C7	H24	1.096564
C8	H25	1.097993
C8	C13	1.533829
C8	C10	1.523928
C9	H27	1.091017
C9	H26	1.089941
C9	C10	1.521793
C10	H29	1.094313
C10	H28	1.090215
C11	H30	1.095395
C11	C14	1.529263
C11	C15	1.526986
C12	H32	1.089852
C12	H31	1.088573
C13	H33	1.090261
C13	H34	1.091669
C13	C16	1.502777
C14	H37	1.089948
C14	H38	1.093275
C14	H36	1.091671
C15	H41	1.086884
C15	H40	1.091629
C15	H39	1.092529
C16	C18	1.391772
C16	C19	1.393010
C17	H42	1.078220
C18	C20	1.387548
C18	H43	1.083169
C19	C21	1.386450
C19	H44	1.084327
C20	H45	1.081605
C20	C23	1.385166
C21	C23	1.386185
C21	H46	1.081461
C22	H47	1.078322

Solvation input


CPCM Dielectric	-0.02914550Eh
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	-1400.15978591	Eh
Nuclear Repulsion	2120.66848598	Eh
Electronic Energy	-3520.82827189	Eh
One Electron Energy	-6125.34242151	Eh
Two Electron Energy	2604.51414962	Eh
Potential Energy	-2795.42557625	Eh
Kinetic Energy	1395.26579035	Eh
Virial Ratio	2.00350757
Dispersion correction	-0.027246872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.91810	44.39154	-1.52656
y	-5.69591	5.79695	0.10104
z	3.74260	-4.78828	-1.04567
μ [Debye]			4.71025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15978591	Eh
Final Single Point Energy	-1400.18703278
CPCM Dielectric	-0.0291455	Eh
Nuclear Repulsion	2120.66848598	Eh
Dispersion correction	-0.027246872	Eh

Report data

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