ipconazole_RSR_CONF17_octanol

Title:	ipconazole_RSR_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208186
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_CONF17_octanol
Cl	5.360697	3.016432	-0.968544
O	-1.985980	-0.948042	1.603051
N	-0.797205	-2.885318	-0.274612
N	-0.456047	-3.217346	0.974610
N	1.089017	-3.944319	-0.463828
C	-1.931020	-0.734025	0.214071
C	-3.158747	0.135466	-0.207892
C	-0.662008	0.081666	-0.232001
C	-2.574302	1.529400	-0.439129
C	-1.219241	1.242836	-1.059839
C	-4.378465	0.109283	0.722921
C	-1.969606	-2.074870	-0.538528
C	0.198952	0.559005	0.946783
C	-5.433057	1.104683	0.239517
C	-5.016169	-1.272215	0.838035
C	1.487683	1.182192	0.485375
C	0.135030	-3.322968	-1.120614
C	2.524851	0.386359	0.000215
C	1.685036	2.559437	0.514982
C	3.714418	0.937653	-0.447353
C	2.869432	3.133243	0.072091
C	0.681231	-3.849887	0.812879
C	3.875778	2.314250	-0.409672
H	-3.495519	-0.232307	-1.187818
H	-0.018423	-0.537849	-0.863709
H	-2.462880	2.060873	0.512237
H	-3.202625	2.147433	-1.081067
H	-1.354823	0.930369	-2.099216
H	-0.555861	2.109105	-1.081167
H	-4.060720	0.424133	1.721419
H	-1.996111	-1.900986	-1.613471
H	-2.858373	-2.649066	-0.273048
H	0.441077	-0.286099	1.595148
H	-0.354033	1.272064	1.562313
H	-1.397719	-1.684299	1.831351
H	-5.755880	0.880140	-0.780795
H	-6.318827	1.066305	0.876726
H	-5.074691	2.134342	0.254068
H	-4.348304	-2.007775	1.283133
H	-5.332955	-1.646313	-0.139218
H	-5.906949	-1.230126	1.468836
H	0.078446	-3.167258	-2.186309
H	2.415019	-0.691412	-0.025372
H	0.905114	3.207347	0.896349
H	4.505530	0.298580	-0.815761
H	2.999560	4.206444	0.107360
H	1.230532	-4.255117	1.647973

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	1.735045
O2	C6	1.406446
O2	H35	0.969663
N3	C12	1.449483
N3	N4	1.336857
N3	C17	1.332786
N4	C22	1.311360
N5	C22	1.343573
N5	C17	1.314358
C6	C8	1.573125
C6	C7	1.562492
C6	C12	1.538103
C7	C11	1.534539
C7	C9	1.529084
C7	H24	1.099512
C8	C13	1.535785
C8	C10	1.531059
C8	H25	1.094100
C9	C10	1.517758
C9	H26	1.095434
C9	H27	1.090339
C10	H28	1.093765
C10	H29	1.091307
C11	C14	1.528615
C11	C15	1.525927
C11	H30	1.094116
C12	H32	1.090911
C12	H31	1.089239
C13	C16	1.504024
C13	H33	1.092338
C13	H34	1.092302
C14	H36	1.093467
C14	H37	1.091832
C14	H38	1.090337
C15	H40	1.093310
C15	H41	1.092323
C15	H39	1.088671
C16	C18	1.394435
C16	C19	1.391628
C17	H42	1.078496
C18	C20	1.385392
C18	H43	1.083655
C19	C21	1.388596
C19	H44	1.083285
C20	C23	1.386534
C20	H45	1.081664
C21	C23	1.384044
C21	H46	1.081637
C22	H47	1.078575

Solvation input


CPCM Dielectric	-0.02426934Eh
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	-1400.17125454	Eh
Nuclear Repulsion	2114.89737618	Eh
Electronic Energy	-3515.06863072	Eh
One Electron Energy	-6113.90512600	Eh
Two Electron Energy	2598.83649527	Eh
Potential Energy	-2795.40015451	Eh
Kinetic Energy	1395.22889997	Eh
Virial Ratio	2.00354233
Dispersion correction	-0.026815536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.78067	45.14347	-1.63720
y	-3.68453	3.61088	-0.07365
z	2.77529	-3.77531	-1.00002
μ [Debye]			4.87991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17125454	Eh
Final Single Point Energy	-1400.19807008
CPCM Dielectric	-0.02426934	Eh
Nuclear Repulsion	2114.89737618	Eh
Dispersion correction	-0.026815536	Eh

Report data

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