ipconazole_RSR_CONF176_octanol

Title:	ipconazole_RSR_CONF176_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436550
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_CONF176_octanol
Cl	5.257655	3.305542	-0.698118
O	-1.890767	-1.154430	1.425741
N	-0.752372	-2.809708	-0.605095
N	0.417616	-2.635540	-1.225083
N	0.560545	-4.314726	0.246959
C	-1.918810	-0.722516	0.083126
C	-3.162997	0.140852	-0.228842
C	-0.715938	0.239099	-0.154185
C	-2.751669	1.526815	0.254580
C	-1.324643	1.655731	-0.261801
C	-4.522073	-0.388789	0.268255
C	-1.881983	-1.942268	-0.846644
C	0.384351	0.145675	0.911172
C	-4.875985	0.018258	1.698367
C	-5.635121	0.064590	-0.673534
C	1.603853	0.935176	0.522920
C	-0.650429	-3.809118	0.272036
C	1.923238	2.134589	1.151660
C	2.444803	0.485780	-0.494652
C	3.041048	2.871578	0.783866
C	3.567053	1.203938	-0.874866
C	1.172299	-3.560066	-0.685086
C	3.855427	2.397379	-0.229784
H	-3.219246	0.192952	-1.324960
H	-0.260685	-0.022692	-1.112042
H	-2.766325	1.574407	1.346268
H	-3.408032	2.318400	-0.111614
H	-1.336414	1.980374	-1.304561
H	-0.748054	2.401821	0.287503
H	-4.506589	-1.486287	0.228171
H	-1.844548	-1.630697	-1.889558
H	-2.786526	-2.542650	-0.723856
H	0.675526	-0.895633	1.063889
H	0.010109	0.508646	1.870470
H	-2.683504	-1.670368	1.609858
H	-5.789705	-0.486791	2.017374
H	-4.101697	-0.226408	2.425125
H	-5.061480	1.091737	1.772707
H	-5.690147	1.154750	-0.725195
H	-6.609633	-0.295171	-0.337575
H	-5.480621	-0.306711	-1.688281
H	-1.472652	-4.141316	0.885934
H	1.294454	2.507555	1.951262
H	2.221767	-0.445730	-1.002479
H	3.269439	3.801542	1.287172
H	4.208831	0.834375	-1.663463
H	2.201480	-3.696767	-0.979364

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	1.735033
O2	H35	0.963599
O2	C6	1.410656
N3	C17	1.333631
N3	N4	1.335512
N3	C12	1.444583
N4	C22	1.309920
N5	C17	1.312527
N5	C22	1.346277
C6	C12	1.534152
C6	C7	1.546198
C6	C8	1.558179
C7	H24	1.098796
C7	C9	1.524395
C7	C11	1.541010
C8	C10	1.545623
C8	C13	1.534389
C8	H25	1.092373
C9	C10	1.523047
C9	H27	1.091566
C9	H26	1.092823
C10	H29	1.091256
C10	H28	1.092190
C11	H30	1.098339
C11	C14	1.528451
C11	C15	1.526891
C12	H31	1.089104
C12	H32	1.092581
C13	H33	1.091983
C13	C16	1.503741
C13	H34	1.091814
C14	H37	1.089753
C14	H38	1.091921
C14	H36	1.091661
C15	H40	1.091774
C15	H39	1.092770
C15	H41	1.091534
C16	C19	1.394491
C16	C18	1.391371
C17	H42	1.078553
C18	C20	1.388497
C18	H43	1.083437
C19	C21	1.385554
C19	H44	1.084133
C20	H45	1.081810
C20	C23	1.384039
C21	C23	1.386936
C21	H46	1.081823
C22	H47	1.079120

Solvation input


CPCM Dielectric	-0.02895222Eh
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	-1400.16929521	Eh
Nuclear Repulsion	2111.79039046	Eh
Electronic Energy	-3511.95968567	Eh
One Electron Energy	-6107.91196660	Eh
Two Electron Energy	2595.95228093	Eh
Potential Energy	-2795.40791792	Eh
Kinetic Energy	1395.23862271	Eh
Virial Ratio	2.00353393
Dispersion correction	-0.026977307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.35649	45.12997	-3.22652
y	-4.23213	4.22314	-0.00899
z	4.73355	-4.86174	-0.12819
μ [Debye]			8.20767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16929521	Eh
Final Single Point Energy	-1400.19627252
CPCM Dielectric	-0.02895222	Eh
Nuclear Repulsion	2111.79039046	Eh
Dispersion correction	-0.026977307	Eh

Report data

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