ipconazole_RSR_CONF12_octanol

Title:	ipconazole_RSR_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208202
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_CONF12_octanol
Cl	5.195617	0.495958	0.752015
O	-1.423997	-0.284652	1.319308
N	0.046267	-1.925319	-0.653832
N	0.811031	-1.821479	0.437912
N	2.066589	-2.327404	-1.337831
C	-1.864362	-0.434822	-0.006646
C	-3.423976	-0.491254	-0.052684
C	-1.434381	0.733389	-0.960941
C	-3.780580	0.216281	-1.364439
C	-2.737140	1.312092	-1.530602
C	-4.160411	0.033249	1.193471
C	-1.391158	-1.789688	-0.562747
C	-0.578542	1.837927	-0.335408
C	-4.058998	1.533396	1.441969
C	-5.630179	-0.380600	1.137713
C	0.854096	1.483528	-0.047696
C	0.809072	-2.227435	-1.704236
C	1.358618	1.470781	1.249401
C	1.730964	1.195839	-1.091586
C	2.690790	1.178617	1.505888
C	3.063118	0.897152	-0.857882
C	2.014876	-2.062159	-0.020858
C	3.532134	0.890533	0.445644
H	-3.720945	-1.544202	-0.124125
H	-0.864739	0.308485	-1.794494
H	-4.801221	0.603950	-1.374546
H	-3.717337	-0.489407	-2.197532
H	-2.618286	1.625895	-2.569344
H	-3.027760	2.202605	-0.968594
H	-3.722802	-0.475159	2.056829
H	-1.791069	-1.950408	-1.563822
H	-1.763391	-2.595652	0.073361
H	-1.055651	2.212662	0.571633
H	-0.581110	2.675953	-1.040038
H	-0.502451	-0.578507	1.381224
H	-4.558019	2.112908	0.662034
H	-4.545275	1.791161	2.385457
H	-3.027779	1.878303	1.510862
H	-6.161675	0.095609	0.310562
H	-6.149112	-0.097874	2.055902
H	-5.741655	-1.460777	1.021066
H	0.409051	-2.370439	-2.695987
H	0.707176	1.699243	2.084373
H	1.377469	1.210055	-2.116088
H	3.060552	1.175221	2.522660
H	3.722868	0.671613	-1.684740
H	2.880575	-2.049130	0.622334

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	1.736873
O2	C6	1.405214
O2	H35	0.969243
N3	C12	1.446680
N3	N4	1.336994
N3	C17	1.332852
N4	C22	1.310587
N5	C22	1.344413
N5	C17	1.313619
C6	C8	1.568528
C6	C7	1.561314
C6	C12	1.539101
C7	C11	1.539592
C7	C9	1.532473
C7	H24	1.096355
C8	C10	1.535119
C8	C13	1.530933
C8	H25	1.095375
C9	C10	1.522228
C9	H27	1.093636
C9	H26	1.091832
C10	H29	1.092395
C10	H28	1.091597
C11	C15	1.527939
C11	C14	1.523967
C11	H30	1.093329
C12	H32	1.092140
C12	H31	1.089913
C13	C16	1.503605
C13	H34	1.094896
C13	H33	1.091230
C14	H36	1.092316
C14	H37	1.092281
C14	H38	1.089550
C15	H39	1.092448
C15	H41	1.092161
C15	H40	1.091923
C16	C19	1.393330
C16	C18	1.391821
C17	H42	1.078905
C18	C20	1.387742
C18	H43	1.083397
C19	C21	1.385087
C19	H44	1.083866
C20	C23	1.383824
C20	H45	1.081925
C21	C23	1.385352
C21	H46	1.081588
C22	H47	1.078564

Solvation input


CPCM Dielectric	-0.02395057Eh
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	-1400.16560119	Eh
Nuclear Repulsion	2221.48179827	Eh
Electronic Energy	-3621.64739946	Eh
One Electron Energy	-6327.56636360	Eh
Two Electron Energy	2705.91896414	Eh
Potential Energy	-2795.40429166	Eh
Kinetic Energy	1395.23869047	Eh
Virial Ratio	2.00353123
Dispersion correction	-0.031083249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.28960	48.11632	-2.17328
y	5.57090	-5.58752	-0.01662
z	-2.22020	0.92206	-1.29814
μ [Debye]			6.43461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16560119	Eh
Final Single Point Energy	-1400.19668444
CPCM Dielectric	-0.02395057	Eh
Nuclear Repulsion	2221.48179827	Eh
Dispersion correction	-0.031083249	Eh

Report data

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