ipconazole_RSR_CONF35_water

Title:	ipconazole_RSR_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436482
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_CONF35_water
Cl	4.959592	4.670256	-0.673254
O	-1.064216	-1.194725	1.572643
N	-1.249175	-3.447188	-0.313782
N	-1.649811	-3.919920	0.873107
N	-2.812463	-4.887579	-0.778838
C	-0.906265	-1.049020	0.178088
C	-2.222625	-0.640537	-0.569117
C	0.061462	0.130520	-0.062934
C	-2.003727	0.818404	-1.023003
C	-0.859545	1.341265	-0.166364
C	-3.531660	-0.872197	0.210622
C	-0.320680	-2.340139	-0.411156
C	1.192226	0.262118	0.958136
C	-3.830812	0.172420	1.283385
C	-4.700860	-0.959142	-0.766948
C	2.151302	1.354136	0.575747
C	-1.959537	-4.023816	-1.280897
C	3.145516	1.131499	-0.374288
C	2.048390	2.626919	1.130262
C	4.012480	2.141229	-0.763893
C	2.904230	3.652105	0.753691
C	-2.583313	-4.777478	0.539891
C	3.881445	3.398214	-0.194519
H	-2.299137	-1.260983	-1.467835
H	0.513669	-0.020403	-1.051914
H	-2.905006	1.428871	-0.952618
H	-1.702469	0.836570	-2.072871
H	-0.365242	2.210412	-0.602415
H	-1.213941	1.632631	0.827358
H	-3.471540	-1.847320	0.706751
H	0.606160	-2.616147	0.094236
H	-0.095442	-2.206840	-1.467715
H	1.735359	-0.683466	1.039107
H	0.778695	0.475490	1.944612
H	-1.525914	-2.025706	1.751182
H	-4.044109	1.150514	0.847762
H	-4.715950	-0.117898	1.852840
H	-3.011811	0.292316	1.989143
H	-4.806905	-0.040778	-1.349553
H	-5.643305	-1.120264	-0.240240
H	-4.571881	-1.785012	-1.469969
H	-1.815356	-3.803153	-2.326606
H	3.254287	0.149757	-0.819820
H	1.286993	2.828916	1.873828
H	4.780639	1.946370	-1.499896
H	2.807179	4.633460	1.197831
H	-3.115938	-5.348159	1.284081

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	1.734843
O2	C6	1.411015
O2	H35	0.967249
N3	N4	1.338914
N3	C17	1.331325
N3	C12	1.448151
N4	C22	1.310673
N5	C17	1.313633
N5	C22	1.343011
C6	C8	1.544636
C6	C12	1.535287
C6	C7	1.567794
C7	C11	1.541179
C7	C9	1.543515
C7	H24	1.094761
C8	H25	1.097884
C8	C13	1.529225
C8	C10	1.524748
C9	H26	1.090838
C9	H27	1.092387
C9	C10	1.521961
C10	H29	1.094520
C10	H28	1.090822
C11	C14	1.526937
C11	C15	1.526509
C11	H30	1.095730
C12	H31	1.091162
C12	H32	1.088493
C13	H34	1.090720
C13	H33	1.093471
C13	C16	1.502848
C14	H38	1.087765
C14	H36	1.091756
C14	H37	1.091803
C15	H40	1.091597
C15	H39	1.092734
C15	H41	1.092216
C16	C18	1.393052
C16	C19	1.392140
C17	H42	1.078419
C18	C20	1.386713
C18	H43	1.083581
C19	H44	1.083244
C19	C21	1.387542
C20	H45	1.081545
C20	C23	1.386134
C21	H46	1.081544
C21	C23	1.385104
C22	H47	1.078511

Solvation input


CPCM Dielectric	-0.02978444Eh
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	-1400.15973852	Eh
Nuclear Repulsion	2094.36904492	Eh
Electronic Energy	-3494.52878345	Eh
One Electron Energy	-6072.72559228	Eh
Two Electron Energy	2578.19680883	Eh
Potential Energy	-2795.42489358	Eh
Kinetic Energy	1395.26515506	Eh
Virial Ratio	2.00350800
Dispersion correction	-0.027178915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.84583	34.78410	-0.06173
y	-11.18393	10.92776	-0.25616
z	1.10249	-2.16359	-1.06110
μ [Debye]			2.77902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15973852	Eh
Final Single Point Energy	-1400.18691744
CPCM Dielectric	-0.02978444	Eh
Nuclear Repulsion	2094.36904492	Eh
Dispersion correction	-0.027178915	Eh

Report data

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