ipconazole_RSS_CONF1_octanol

Title:	ipconazole_RSS_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436457
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_RSS_CONF1_octanol
Cl	5.262213	0.084749	-0.727732
O	-1.321273	-0.099609	-1.394907
N	-0.261942	1.608304	0.766820
N	0.563404	1.719534	-0.279029
N	1.638036	2.234228	1.609029
C	-1.850283	-0.109554	-0.091223
C	-3.364312	-0.435551	-0.177959
C	-1.256322	-1.240682	0.824638
C	-3.661427	-1.104006	1.161807
C	-2.467978	-2.024826	1.351980
C	-4.327778	0.694892	-0.566238
C	-1.653516	1.262061	0.576387
C	-0.253378	-2.179560	0.149172
C	-5.773801	0.203709	-0.510077
C	-4.047634	1.266788	-1.953946
C	1.115963	-1.605174	-0.088311
C	0.394086	1.916653	1.885586
C	1.617255	-1.404160	-1.370832
C	1.936549	-1.284006	0.991084
C	2.890493	-0.893202	-1.578633
C	3.209331	-0.770231	0.806397
C	1.692331	2.091646	0.273045
C	3.675987	-0.577386	-0.483858
H	-3.450327	-1.213986	-0.950458
H	-0.754628	-0.779308	1.681332
H	-4.605287	-1.648908	1.162858
H	-3.722313	-0.361018	1.964792
H	-2.327899	-2.352164	2.383275
H	-2.617083	-2.927196	0.750858
H	-4.238599	1.506088	0.166285
H	-2.122781	1.280390	1.559516
H	-2.107032	2.054797	-0.019468
H	-0.670735	-2.557496	-0.786209
H	-0.144949	-3.050820	0.802924
H	-0.470898	0.365799	-1.391523
H	-6.080261	-0.079094	0.497424
H	-5.923759	-0.663465	-1.158962
H	-6.459700	0.984333	-0.845140
H	-4.111775	0.488744	-2.718077
H	-3.063235	1.722966	-2.041384
H	-4.783547	2.032805	-2.205665
H	-0.069883	1.903304	2.859403
H	1.009407	-1.652975	-2.232180
H	1.583168	-1.440118	2.003951
H	3.259146	-0.743780	-2.584774
H	3.825942	-0.522451	1.659809
H	2.580870	2.268804	-0.311864

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	1.736090
O2	C6	1.406962
O2	H35	0.969409
N3	C17	1.333075
N3	N4	1.336925
N3	C12	1.446592
N4	C22	1.310622
N5	C22	1.344668
N5	C17	1.313297
C6	C8	1.571955
C6	C7	1.551155
C6	C12	1.538099
C7	H24	1.100052
C7	C9	1.526461
C7	C11	1.535229
C8	C13	1.530896
C8	H25	1.094755
C8	C10	1.536581
C9	C10	1.519341
C9	H27	1.095684
C9	H26	1.089858
C10	H29	1.094464
C10	H28	1.091028
C11	H30	1.096623
C11	C14	1.528201
C11	C15	1.526853
C12	H31	1.089536
C12	H32	1.090482
C13	H34	1.094643
C13	C16	1.503799
C13	H33	1.091769
C14	H36	1.090391
C14	H38	1.091833
C14	H37	1.093403
C15	H39	1.092411
C15	H40	1.088478
C15	H41	1.091656
C16	C18	1.391604
C16	C19	1.393414
C17	H42	1.078779
C18	C20	1.387586
C18	H43	1.083194
C19	H44	1.084043
C19	C21	1.384936
C20	H45	1.081920
C20	C23	1.383934
C21	H46	1.081627
C21	C23	1.385538
C22	H47	1.078427

Solvation input


CPCM Dielectric	-0.02428475Eh
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	-1400.17012294	Eh
Nuclear Repulsion	2215.45545464	Eh
Electronic Energy	-3615.62557758	Eh
One Electron Energy	-6315.43251467	Eh
Two Electron Energy	2699.80693709	Eh
Potential Energy	-2795.41079066	Eh
Kinetic Energy	1395.24066773	Eh
Virial Ratio	2.00353305
Dispersion correction	-0.030537045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.79904	47.52309	-2.27595
y	-5.10543	4.66494	-0.44049
z	1.45938	-0.18384	1.27555
μ [Debye]			6.72544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17012294	Eh
Final Single Point Energy	-1400.20065998
CPCM Dielectric	-0.02428475	Eh
Nuclear Repulsion	2215.45545464	Eh
Dispersion correction	-0.030537045	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License