ipconazole_RRR_CONF165_water

Title:	ipconazole_RRR_CONF165_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208394
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_CONF165_water
Cl	6.123895	0.675407	-0.289475
O	-2.269056	-0.776201	-1.369093
N	-2.832518	1.596891	0.223398
N	-2.377927	2.603759	0.976239
N	-2.977934	3.358234	-1.047135
C	-1.972727	-0.784213	0.008980
C	-2.225910	-2.143795	0.750897
C	-0.460029	-0.561962	0.170582
C	-0.990979	-2.359081	1.652365
C	-0.180939	-1.065788	1.578520
C	-2.582998	-3.344416	-0.140188
C	-2.877270	0.238938	0.723408
C	0.103686	0.822397	-0.150556
C	-1.479218	-3.809603	-1.085359
C	-3.042753	-4.507633	0.735603
C	1.606224	0.805098	-0.191093
C	-3.187343	2.064074	-0.973762
C	2.285016	0.324338	-1.308676
C	2.358867	1.240183	0.895985
C	3.670265	0.279271	-1.348783
C	3.745905	1.202908	0.877552
C	-2.479403	3.630390	0.172151
C	4.390439	0.721306	-0.249802
H	-3.098442	-2.002721	1.398594
H	0.004829	-1.273643	-0.525577
H	-0.378790	-3.182780	1.279936
H	-1.271317	-2.619472	2.672874
H	-0.520761	-0.336135	2.320226
H	0.881227	-1.228687	1.763328
H	-3.444955	-3.056042	-0.753697
H	-2.647837	0.291030	1.785912
H	-3.908938	-0.113619	0.645662
H	-0.218416	1.547074	0.597189
H	-0.278512	1.165370	-1.116021
H	-3.180019	-1.061655	-1.502469
H	-1.840831	-4.632682	-1.704983
H	-1.144863	-3.021137	-1.756882
H	-0.606949	-4.182075	-0.545375
H	-2.229714	-4.890039	1.356831
H	-3.402453	-5.338318	0.125838
H	-3.856043	-4.212422	1.401476
H	-3.612840	1.451293	-1.750277
H	1.725988	-0.017771	-2.171577
H	1.857965	1.619204	1.778550
H	4.178701	-0.092591	-2.227939
H	4.311648	1.547836	1.732386
H	-2.188327	4.621130	0.484025

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	1.734517
O2	C6	1.409596
O2	H35	0.963912
N3	C12	1.447774
N3	N4	1.336864
N3	C17	1.333174
N4	C22	1.307986
N5	C22	1.345088
N5	C17	1.313044
C6	C7	1.569397
C6	C12	1.541247
C6	C8	1.537454
C7	C9	1.544036
C7	C11	1.537217
C7	H24	1.095776
C8	C13	1.528841
C8	C10	1.521191
C8	H25	1.098736
C9	C10	1.527817
C9	H26	1.091769
C9	H27	1.089877
C10	H28	1.094532
C10	H29	1.090361
C11	C15	1.526911
C11	C14	1.525804
C11	H30	1.096596
C12	H32	1.093014
C12	H31	1.088241
C13	C16	1.503184
C13	H34	1.093539
C13	H33	1.089967
C14	H36	1.091859
C14	H38	1.091408
C14	H37	1.088308
C15	H39	1.092333
C15	H41	1.091777
C15	H40	1.091437
C16	C18	1.393155
C16	C19	1.391944
C17	H42	1.076812
C18	C20	1.386562
C18	H43	1.083582
C19	C21	1.387661
C19	H44	1.083273
C20	C23	1.386292
C20	H45	1.081528
C21	C23	1.385024
C21	H46	1.081564
C22	H47	1.078683

Solvation input


CPCM Dielectric	-0.03351072Eh
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	-1400.15552270	Eh
Nuclear Repulsion	2112.36128854	Eh
Electronic Energy	-3512.51681124	Eh
One Electron Energy	-6108.82492547	Eh
Two Electron Energy	2596.30811423	Eh
Potential Energy	-2795.41544033	Eh
Kinetic Energy	1395.25991763	Eh
Virial Ratio	2.00350874
Dispersion correction	-0.026949754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.70513	29.70945	-1.99567
y	-28.17121	26.01728	-2.15393
z	5.28344	-4.62783	0.65561
μ [Debye]			7.64737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1555227	Eh
Final Single Point Energy	-1400.18247245
CPCM Dielectric	-0.03351072	Eh
Nuclear Repulsion	2112.36128854	Eh
Dispersion correction	-0.026949754	Eh

Report data

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