ipconazole_RSS_CONF6_water

Title:	ipconazole_RSS_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436436
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_RSS_CONF6_water
Cl	5.279648	0.144462	-0.615908
O	-1.199789	-0.020370	-1.470907
N	-0.282556	1.624396	0.781488
N	0.599947	1.794954	-0.209669
N	1.578457	2.159833	1.769911
C	-1.795395	-0.093666	-0.193846
C	-3.279850	-0.461773	-0.401521
C	-1.250027	-1.245567	0.721792
C	-3.680345	-1.113724	0.914640
C	-2.493893	-2.026625	1.190221
C	-4.221780	0.609721	-0.976115
C	-1.657770	1.261550	0.515734
C	-0.235701	-2.183129	0.061133
C	-4.903270	1.485670	0.073247
C	-5.291522	-0.055353	-1.839730
C	1.139955	-1.606136	-0.127121
C	0.318647	1.835339	1.950545
C	1.673717	-1.372807	-1.391165
C	1.928470	-1.304455	0.981575
C	2.945979	-0.842965	-1.552989
C	3.201468	-0.776858	0.842493
C	1.699177	2.103913	0.432504
C	3.698228	-0.545741	-0.430102
H	-3.239204	-1.273775	-1.140997
H	-0.771995	-0.807426	1.603707
H	-4.624351	-1.656831	0.848857
H	-3.793810	-0.371446	1.710096
H	-2.413236	-2.334019	2.233325
H	-2.600993	-2.939457	0.596832
H	-3.634702	1.259507	-1.635140
H	-2.165914	1.247920	1.478443
H	-2.100816	2.056627	-0.085244
H	-0.628555	-2.543770	-0.891888
H	-0.150693	-3.064647	0.703909
H	-0.339191	0.418284	-1.396759
H	-4.208228	1.980950	0.750711
H	-5.596224	0.905044	0.685654
H	-5.485723	2.269955	-0.413536
H	-5.888572	-0.761259	-1.256907
H	-4.850141	-0.605757	-2.672276
H	-5.977994	0.682208	-2.259553
H	-0.197072	1.759230	2.894912
H	1.091623	-1.608672	-2.273282
H	1.546480	-1.483508	1.979882
H	3.339422	-0.664226	-2.544607
H	3.794006	-0.544665	1.716773
H	2.618337	2.315798	-0.089877

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	1.735452
O2	H35	0.968785
O2	C6	1.411029
N3	C17	1.331404
N3	N4	1.338019
N3	C12	1.446892
N4	C22	1.310018
N5	C22	1.344008
N5	C17	1.313410
C6	C12	1.535921
C6	C8	1.569298
C6	C7	1.543450
C7	H24	1.099011
C7	C9	1.522405
C7	C11	1.538015
C8	C10	1.541648
C8	C13	1.531127
C8	H25	1.094649
C9	C10	1.522170
C9	H27	1.093893
C9	H26	1.091073
C10	H28	1.090441
C10	H29	1.094003
C11	C15	1.527253
C11	H30	1.095991
C11	C14	1.527375
C12	H32	1.090693
C12	H31	1.088671
C13	H34	1.094286
C13	C16	1.503592
C13	H33	1.092083
C14	H36	1.089653
C14	H37	1.091950
C14	H38	1.091472
C15	H41	1.091555
C15	H40	1.091281
C15	H39	1.092911
C16	C18	1.391816
C16	C19	1.393547
C17	H42	1.078697
C18	C20	1.387649
C18	H43	1.082865
C19	H44	1.083787
C19	C21	1.385000
C20	H45	1.081689
C20	C23	1.383870
C21	H46	1.081379
C21	C23	1.385526
C22	H47	1.078254

Solvation input


CPCM Dielectric	-0.02950901Eh
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	-1400.15932133	Eh
Nuclear Repulsion	2213.09410860	Eh
Electronic Energy	-3613.25342993	Eh
One Electron Energy	-6310.64489223	Eh
Two Electron Energy	2697.39146229	Eh
Potential Energy	-2795.42351353	Eh
Kinetic Energy	1395.26419220	Eh
Virial Ratio	2.00350839
Dispersion correction	-0.030471455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.59340	48.19555	-2.39785
y	-5.63918	5.07821	-0.56097
z	1.50238	-0.26802	1.23437
μ [Debye]			7.00173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15932133	Eh
Final Single Point Energy	-1400.18979278
CPCM Dielectric	-0.02950901	Eh
Nuclear Repulsion	2213.0941086	Eh
Dispersion correction	-0.030471455	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License