ipconazole_RRR_CONF53_octanol

Title:	ipconazole_RRR_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436682
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_RRR_CONF53_octanol
Cl	6.173079	0.755524	-0.258016
O	-2.314454	-0.814822	-1.358186
N	-2.773434	1.588836	0.265157
N	-2.929665	1.865036	-1.032831
N	-2.702790	3.754638	0.131388
C	-1.931284	-0.786689	-0.005638
C	-2.199397	-2.168611	0.692538
C	-0.407236	-0.580053	0.166410
C	-0.904364	-2.523049	1.446165
C	-0.103076	-1.227598	1.509539
C	-2.752848	-3.287967	-0.203091
C	-2.806291	0.226693	0.760850
C	0.152774	0.832242	-0.013365
C	-1.779005	-3.825070	-1.248876
C	-3.252286	-4.438150	0.669628
C	1.655594	0.832387	-0.072931
C	-2.643869	2.726416	0.946859
C	2.319380	0.503682	-1.252727
C	2.423489	1.134000	1.047976
C	3.703813	0.476480	-1.319908
C	3.810207	1.111329	1.002786
C	-2.873295	3.174864	-1.068382
C	4.440079	0.781447	-0.185708
H	-2.977175	-1.997309	1.445869
H	0.047029	-1.212827	-0.607640
H	-0.324923	-3.268542	0.896509
H	-1.104681	-2.946580	2.430791
H	-0.443829	-0.588903	2.331671
H	0.962407	-1.400078	1.665918
H	-3.619758	-2.880215	-0.732130
H	-2.521895	0.267687	1.811564
H	-3.842393	-0.118693	0.721856
H	-0.163682	1.474515	0.811064
H	-0.235965	1.272422	-0.935291
H	-2.474006	0.093096	-1.660649
H	-1.359759	-3.040830	-1.876413
H	-0.948928	-4.370238	-0.794747
H	-2.291106	-4.528609	-1.909141
H	-3.997071	-4.102831	1.394745
H	-2.436717	-4.904816	1.227438
H	-3.715521	-5.219114	0.063522
H	-2.507207	2.756657	2.016335
H	1.749925	0.270053	-2.144702
H	1.937044	1.397646	1.979513
H	4.199342	0.225282	-2.248110
H	4.387431	1.352400	1.885368
H	-2.961865	3.724355	-1.992410

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	1.734702
O2	C6	1.406057
O2	H35	0.970183
N3	C17	1.332514
N3	C12	1.449905
N3	N4	1.336214
N4	C22	1.311522
N5	C22	1.343376
N5	C17	1.313661
C6	C12	1.542752
C6	C7	1.571319
C6	C8	1.547586
C7	H24	1.096262
C7	C11	1.536690
C7	C9	1.539705
C8	H25	1.098141
C8	C10	1.521783
C8	C13	1.529872
C9	H26	1.092535
C9	H27	1.090410
C9	C10	1.524556
C10	H28	1.095420
C10	H29	1.090623
C11	H30	1.094384
C11	C14	1.526603
C11	C15	1.527743
C12	H32	1.092849
C12	H31	1.089294
C13	H33	1.091944
C13	H34	1.093080
C13	C16	1.504000
C14	H36	1.088394
C14	H38	1.092321
C14	H37	1.092002
C15	H41	1.091722
C15	H39	1.092217
C15	H40	1.092741
C16	C18	1.393046
C16	C19	1.391785
C17	H42	1.078596
C18	C20	1.386329
C18	H43	1.083735
C19	C21	1.387639
C19	H44	1.083466
C20	C23	1.386183
C20	H45	1.081762
C21	H46	1.081783
C21	C23	1.384947
C22	H47	1.078709

Solvation input


CPCM Dielectric	-0.02578106Eh
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	-1400.16877304	Eh
Nuclear Repulsion	2107.33389829	Eh
Electronic Energy	-3507.50267134	Eh
One Electron Energy	-6098.69562848	Eh
Two Electron Energy	2591.19295714	Eh
Potential Energy	-2795.40163700	Eh
Kinetic Energy	1395.23286396	Eh
Virial Ratio	2.00353770
Dispersion correction	-0.026572262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.57714	30.52975	-1.04739
y	-27.15772	26.63422	-0.52350
z	5.71229	-4.17248	1.53980
μ [Debye]			4.91696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16877304	Eh
Final Single Point Energy	-1400.19534531
CPCM Dielectric	-0.02578106	Eh
Nuclear Repulsion	2107.33389829	Eh
Dispersion correction	-0.026572262	Eh

Report data

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