ipconazole_RSR_CONF2_octanol

Title:	ipconazole_RSR_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208180
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_CONF2_octanol
Cl	5.139180	0.366359	0.940512
O	-1.327216	0.147839	1.136521
N	-0.151524	-1.934572	-0.553324
N	0.618951	-1.779527	0.529165
N	1.831203	-2.569539	-1.170949
C	-1.832369	-0.140449	-0.142739
C	-3.380229	0.094833	-0.140053
C	-1.266085	0.809966	-1.256484
C	-3.576174	1.393721	-0.922921
C	-2.510128	1.307137	-1.999381
C	-4.080363	0.062406	1.224486
C	-1.562300	-1.605949	-0.517901
C	-0.428762	1.979271	-0.718500
C	-5.553477	0.441030	1.072954
C	-3.985217	-1.297027	1.911452
C	0.959733	1.592921	-0.283549
C	0.586397	-2.403913	-1.559167
C	1.378446	1.696790	1.039626
C	1.876363	1.121385	-1.221396
C	2.660190	1.329969	1.424887
C	3.160339	0.748519	-0.858988
C	1.799626	-2.166918	0.111311
C	3.540203	0.852893	0.468942
H	-3.829012	-0.705169	-0.747042
H	-0.629583	0.249961	-1.948152
H	-3.409681	2.264110	-0.278955
H	-4.581779	1.487464	-1.334495
H	-2.815403	0.575759	-2.753920
H	-2.336127	2.248230	-2.525003
H	-3.612298	0.809083	1.873257
H	-1.962272	-1.815164	-1.509637
H	-2.054203	-2.281452	0.183657
H	-0.946612	2.493052	0.093254
H	-0.336274	2.709145	-1.528755
H	-0.460476	-0.274163	1.240840
H	-6.068511	0.375644	2.033812
H	-5.688535	1.459663	0.707687
H	-6.070260	-0.230097	0.381262
H	-4.426254	-2.084896	1.294256
H	-4.531551	-1.287906	2.857391
H	-2.959281	-1.582189	2.139900
H	0.178852	-2.613647	-2.535823
H	0.695501	2.069816	1.792888
H	1.590841	1.041085	-2.263813
H	2.961571	1.413957	2.460640
H	3.851654	0.380556	-1.605081
H	2.662850	-2.159388	0.757959

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	1.736612
O2	C6	1.405274
O2	H35	0.969642
N3	C12	1.448978
N3	N4	1.337704
N3	C17	1.332865
N4	C22	1.310979
N5	C22	1.344355
N5	C17	1.314415
C6	C8	1.569839
C6	C7	1.565642
C6	C12	1.536676
C7	C11	1.534016
C7	C9	1.529178
C7	H24	1.099930
C8	C13	1.535516
C8	C10	1.531900
C8	H25	1.094141
C9	C10	1.517471
C9	H26	1.095440
C9	H27	1.090606
C10	H28	1.094274
C10	H29	1.091884
C11	C14	1.528523
C11	C15	1.526117
C11	H30	1.094310
C12	H32	1.091080
C12	H31	1.089628
C13	C16	1.505446
C13	H34	1.094433
C13	H33	1.091368
C14	H38	1.093579
C14	H36	1.092146
C14	H37	1.090538
C15	H39	1.093701
C15	H40	1.092412
C15	H41	1.089059
C16	C19	1.393597
C16	C18	1.391726
C17	H42	1.078860
C18	C20	1.387750
C18	H43	1.083036
C19	C21	1.385266
C19	H44	1.083792
C20	C23	1.384144
C20	H45	1.081974
C21	C23	1.385131
C21	H46	1.081651
C22	H47	1.078594

Solvation input


CPCM Dielectric	-0.02361150Eh
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	-1400.16894420	Eh
Nuclear Repulsion	2216.85419201	Eh
Electronic Energy	-3617.02313622	Eh
One Electron Energy	-6318.35262964	Eh
Two Electron Energy	2701.32949342	Eh
Potential Energy	-2795.39690314	Eh
Kinetic Energy	1395.22795894	Eh
Virial Ratio	2.00354135
Dispersion correction	-0.030449596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.99768	46.80025	-2.19743
y	3.62525	-3.55312	0.07213
z	-2.71671	1.31533	-1.40137
μ [Debye]			6.62710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1689442	Eh
Final Single Point Energy	-1400.1993938
CPCM Dielectric	-0.0236115	Eh
Nuclear Repulsion	2216.85419201	Eh
Dispersion correction	-0.030449596	Eh

Report data

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