ipconazole_RSR_CONF10_octanol

Title:	ipconazole_RSR_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208216
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_RSR_CONF10_octanol
Cl	5.535684	1.101139	-0.108095
O	-1.154163	0.263025	1.280536
N	-0.255468	-2.172078	-0.134113
N	-0.244568	-2.423806	1.178312
N	-0.494198	-4.323445	0.031530
C	-1.283582	0.087569	-0.109695
C	-2.684719	-0.477904	-0.546943
C	-1.196433	1.486765	-0.771986
C	-3.353584	0.655796	-1.349814
C	-2.650178	1.927459	-0.905019
C	-3.561251	-1.043111	0.587853
C	-0.154785	-0.815558	-0.633727
C	-0.318716	2.525031	-0.069369
C	-4.240629	0.006039	1.463797
C	-4.614167	-1.981937	0.002473
C	1.146822	2.193099	-0.055371
C	-0.406697	-3.313211	-0.804475
C	1.774915	1.696753	1.083874
C	1.912660	2.349588	-1.208990
C	3.121048	1.360302	1.077693
C	3.258576	2.018437	-1.236745
C	-0.392120	-3.725747	1.230562
C	3.852443	1.520970	-0.087584
H	-2.510860	-1.317840	-1.227484
H	-0.808254	1.347721	-1.789192
H	-4.436124	0.695386	-1.217383
H	-3.182582	0.506032	-2.419061
H	-2.767907	2.752303	-1.610541
H	-3.032007	2.271053	0.061078
H	-2.925029	-1.654170	1.236547
H	0.822180	-0.419919	-0.354065
H	-0.189835	-0.874523	-1.720693
H	-0.676477	2.688879	0.947539
H	-0.457953	3.473056	-0.597513
H	-0.966036	-0.593337	1.691410
H	-4.784395	-0.480130	2.276896
H	-3.531872	0.697081	1.915198
H	-4.973729	0.591074	0.904003
H	-5.284711	-1.461137	-0.685666
H	-5.234206	-2.417799	0.788576
H	-4.156502	-2.807686	-0.546736
H	-0.444315	-3.359725	-1.881515
H	1.205940	1.560027	1.994003
H	1.454728	2.741715	-2.109871
H	3.589189	0.975467	1.973947
H	3.834351	2.150726	-2.143005
H	-0.427438	-4.257926	2.168409

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	1.734929
O2	C6	1.407223
O2	H35	0.968279
N3	C12	1.449102
N3	N4	1.336393
N3	C17	1.332081
N4	C22	1.311317
N5	C22	1.343630
N5	C17	1.314205
C6	C7	1.572937
C6	C8	1.550475
C6	C12	1.537671
C7	C9	1.541836
C7	C11	1.541275
C7	H24	1.094923
C8	C13	1.530377
C8	C10	1.524888
C8	H25	1.097599
C9	C10	1.519786
C9	H27	1.093142
C9	H26	1.091329
C10	H29	1.094163
C10	H28	1.091783
C11	C15	1.527317
C11	C14	1.526286
C11	H30	1.094977
C12	H31	1.090505
C12	H32	1.089128
C13	C16	1.502723
C13	H34	1.094109
C13	H33	1.090386
C14	H36	1.092324
C14	H38	1.092278
C14	H37	1.087951
C15	H39	1.092885
C15	H41	1.092222
C15	H40	1.091962
C16	C19	1.393497
C16	C18	1.392386
C17	H42	1.078700
C18	C20	1.387556
C18	H43	1.082017
C19	C21	1.386334
C19	H44	1.083998
C20	C23	1.385144
C20	H45	1.081908
C21	C23	1.385901
C21	H46	1.081815
C22	H47	1.078897

Solvation input


CPCM Dielectric	-0.02226164Eh
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	-1400.16937525	Eh
Nuclear Repulsion	2163.86668371	Eh
Electronic Energy	-3564.03605896	Eh
One Electron Energy	-6211.97602496	Eh
Two Electron Energy	2647.93996600	Eh
Potential Energy	-2795.41348840	Eh
Kinetic Energy	1395.24411316	Eh
Virial Ratio	2.00353004
Dispersion correction	-0.028351197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.25617	44.25557	-1.00061
y	1.18219	-0.45930	0.72289
z	-2.11476	0.69952	-1.41524
μ [Debye]			4.77337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16937525	Eh
Final Single Point Energy	-1400.19772644
CPCM Dielectric	-0.02226164	Eh
Nuclear Repulsion	2163.86668371	Eh
Dispersion correction	-0.028351197	Eh

Report data

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