ipconazole_RSR_CONF102_octanol

Title:	ipconazole_RSR_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208213
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
ipconazole_RSR_CONF102_octanol
Cl	5.307412	3.368310	-0.684689
O	-1.892035	-1.139280	1.452897
N	-0.884438	-2.997658	-0.475420
N	0.326726	-2.958191	-1.037229
N	0.213589	-4.629031	0.446327
C	-1.839192	-0.768600	0.095370
C	-3.064872	0.144842	-0.214460
C	-0.570543	0.082507	-0.271185
C	-2.474163	1.551690	-0.310878
C	-1.132530	1.317140	-0.980462
C	-4.274412	0.028805	0.723022
C	-1.911688	-2.028182	-0.787209
C	0.291149	0.457199	0.944292
C	-5.329925	1.070129	0.352096
C	-4.917169	-1.356065	0.706403
C	1.540095	1.192091	0.544417
C	-0.935780	-3.998108	0.409237
C	2.565127	0.528283	-0.127977
C	1.707984	2.544748	0.822730
C	3.722457	1.186887	-0.510453
C	2.860058	3.223340	0.448761
C	0.949204	-3.952396	-0.456090
C	3.860291	2.535389	-0.216518
H	-3.414244	-0.120910	-1.223177
H	0.069210	-0.481058	-0.953543
H	-2.340736	1.980975	0.688438
H	-3.107325	2.238123	-0.873616
H	-1.286834	1.102253	-2.041680
H	-0.462194	2.177027	-0.932113
H	-3.944225	0.243425	1.744071
H	-1.816115	-1.765419	-1.840275
H	-2.873631	-2.525032	-0.662850
H	0.602422	-0.443596	1.481835
H	-0.278608	1.060786	1.654256
H	-1.057986	-1.537523	1.721442
H	-6.214410	0.963056	0.983567
H	-4.972066	2.092825	0.476239
H	-5.655503	0.956430	-0.685716
H	-4.249689	-2.137257	1.067574
H	-5.243582	-1.628635	-0.301031
H	-5.802179	-1.376196	1.346284
H	-1.819857	-4.234412	0.981681
H	2.465894	-0.527010	-0.357361
H	0.930131	3.087488	1.346410
H	4.508132	0.652657	-1.027834
H	2.971004	4.274902	0.677644
H	1.970618	-4.202767	-0.697731

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	1.734099
O2	C6	1.408217
O2	H35	0.962472
N3	C12	1.446492
N3	C17	1.336471
N3	N4	1.335704
N4	C22	1.309063
N5	C22	1.346596
N5	C17	1.311674
C6	C8	1.571056
C6	C7	1.559699
C6	C12	1.539723
C7	C11	1.534707
C7	C9	1.528874
C7	H24	1.100089
C8	C13	1.536324
C8	C10	1.530759
C8	H25	1.092017
C9	C10	1.517674
C9	H26	1.095774
C9	H27	1.090302
C10	H28	1.093695
C10	H29	1.091372
C11	C14	1.528414
C11	C15	1.526852
C11	H30	1.094361
C12	H32	1.089798
C12	H31	1.089553
C13	C16	1.503274
C13	H33	1.094201
C13	H34	1.092240
C14	H38	1.093610
C14	H36	1.092032
C14	H37	1.090588
C15	H40	1.093510
C15	H41	1.092289
C15	H39	1.089144
C16	C18	1.394075
C16	C19	1.391160
C17	H42	1.079409
C18	C20	1.385446
C18	H43	1.084485
C19	C21	1.388386
C19	H44	1.083449
C20	C23	1.387031
C20	H45	1.081836
C21	C23	1.384319
C21	H46	1.081887
C22	H47	1.079056

Solvation input


CPCM Dielectric	-0.02430927Eh
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	-1400.16820984	Eh
Nuclear Repulsion	2103.96978170	Eh
Electronic Energy	-3504.13799153	Eh
One Electron Energy	-6091.82863926	Eh
Two Electron Energy	2587.69064773	Eh
Potential Energy	-2795.40054709	Eh
Kinetic Energy	1395.23233725	Eh
Virial Ratio	2.00353767
Dispersion correction	-0.026638905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.90452	44.10887	-1.79565
y	-4.60546	4.93052	0.32506
z	3.30401	-3.43844	-0.13443
μ [Debye]			4.65093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16820984	Eh
CPCM Dielectric	-0.02430927	Eh
Nuclear Repulsion	2103.9697817	Eh
Dispersion correction	-0.026638905	Eh

Report data

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