ipconazole_RSR_CONF241_octanol

Title:	ipconazole_RSR_CONF241_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436544
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_CONF241_octanol
Cl	5.021558	3.765837	-0.473874
O	-1.910777	-1.189035	1.482768
N	-0.834768	-2.940815	-0.535279
N	0.138840	-3.034352	-1.444341
N	0.535159	-4.421620	0.265790
C	-1.869305	-0.760388	0.138806
C	-3.033463	0.183036	-0.244699
C	-0.642580	0.148610	-0.121748
C	-2.636886	1.520465	0.389941
C	-1.097871	1.536717	0.375645
C	-4.481180	-0.276494	-0.009106
C	-1.939927	-2.025878	-0.709634
C	0.678361	-0.293569	0.515092
C	-4.888216	-0.476751	1.449214
C	-5.439848	0.708232	-0.678382
C	1.775272	0.708424	0.278906
C	-0.585210	-3.771198	0.479110
C	2.357689	0.840810	-0.980261
C	2.225528	1.541864	1.298127
C	3.352976	1.774981	-1.221430
C	3.220422	2.484147	1.078276
C	0.937215	-3.932396	-0.922628
C	3.775869	2.593666	-0.185194
H	-2.935924	0.314034	-1.330502
H	-0.502288	0.194485	-1.207341
H	-3.013790	1.604190	1.412464
H	-3.061294	2.362621	-0.156317
H	-0.703874	2.326541	-0.263369
H	-0.705015	1.735299	1.376014
H	-4.610589	-1.237592	-0.519993
H	-1.970629	-1.766804	-1.766053
H	-2.859483	-2.567258	-0.480905
H	0.995342	-1.254259	0.109112
H	0.543713	-0.432129	1.589479
H	-1.932803	-0.425778	2.070053
H	-4.356015	-1.297368	1.924958
H	-4.724357	0.421666	2.048222
H	-5.954312	-0.704720	1.509832
H	-5.432377	1.681131	-0.181737
H	-6.465879	0.337213	-0.644422
H	-5.186081	0.871508	-1.728074
H	-1.236633	-3.876054	1.331516
H	2.036534	0.199732	-1.793277
H	1.798490	1.457389	2.290199
H	3.795108	1.859254	-2.205215
H	3.555770	3.120342	1.886440
H	1.839048	-4.250731	-1.422460

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	1.734665
O2	H35	0.963302
O2	C6	1.411273
N3	N4	1.335311
N3	C17	1.334466
N3	C12	1.445298
N4	C22	1.309989
N5	C17	1.312928
N5	C22	1.346598
C6	C12	1.525222
C6	C7	1.546735
C6	C8	1.548877
C7	C11	1.537061
C7	H24	1.098018
C7	C9	1.532566
C8	C13	1.531657
C8	H25	1.095581
C8	C10	1.543221
C9	H26	1.092987
C9	C10	1.539167
C9	H27	1.089838
C10	H29	1.092936
C10	H28	1.089676
C11	C15	1.528614
C11	H30	1.096112
C11	C14	1.527245
C12	H31	1.088156
C12	H32	1.091326
C13	C16	1.504323
C13	H34	1.091621
C13	H33	1.090056
C14	H36	1.087650
C14	H38	1.091881
C14	H37	1.092160
C15	H39	1.092357
C15	H41	1.092204
C15	H40	1.091581
C16	C19	1.391461
C16	C18	1.393642
C17	H42	1.077934
C18	C20	1.386158
C18	H43	1.084028
C19	C21	1.387821
C19	H44	1.083376
C20	C23	1.386675
C20	H45	1.081857
C21	C23	1.384512
C21	H46	1.081819
C22	H47	1.079107

Solvation input


CPCM Dielectric	-0.02610769Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.16825683	Eh
Nuclear Repulsion	2106.07213107	Eh
Electronic Energy	-3506.24038790	Eh
One Electron Energy	-6096.11489668	Eh
Two Electron Energy	2589.87450878	Eh
Potential Energy	-2795.40476344	Eh
Kinetic Energy	1395.23650661	Eh
Virial Ratio	2.00353471
Dispersion correction	-0.026858959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.58342	43.19056	-2.39286
y	-4.47386	5.41845	0.94459
z	4.38834	-4.18248	0.20586
μ [Debye]			6.55982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16825683	Eh
Final Single Point Energy	-1400.19511579
CPCM Dielectric	-0.02610769	Eh
Nuclear Repulsion	2106.07213107	Eh
Dispersion correction	-0.026858959	Eh

Report data

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