kasugamycin_CONF602_octanol

Title:	kasugamycin_CONF602_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396069
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H25N3O9
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
kasugamycin_CONF602_octanol
O	-0.826805	0.463018	-0.778685
O	0.306916	1.258867	1.095323
O	-1.086263	-2.090520	0.371837
O	-3.138749	2.078837	-0.938488
O	-3.578990	-1.708409	1.564281
O	-5.646950	0.784814	-1.181566
O	-5.841111	-1.858195	-0.079310
O	5.189240	-2.357432	0.582871
O	6.920556	-1.059506	0.035615
N	1.443357	3.335625	-0.802452
N	3.522857	-0.343182	0.359851
N	5.335578	1.116831	-0.083087
C	-2.069757	0.067389	-0.230901
C	-2.145600	-1.463701	-0.305303
C	-3.222544	0.676905	-1.026678
C	-3.493537	-1.986267	0.183926
C	-4.567022	0.172790	-0.502436
C	-4.635394	-1.346793	-0.595649
C	-0.181303	1.556376	-0.182842
C	0.939193	2.008795	-1.124504
C	2.072716	0.988342	-1.105388
C	2.551455	0.721461	0.325832
C	1.357389	0.298206	1.182176
C	1.705065	0.169043	2.648787
C	4.750382	-0.075884	0.163332
C	5.742931	-1.212128	0.248184
H	-2.150082	0.386470	0.817211
H	-2.042490	-1.754629	-1.356361
H	-3.117607	0.352549	-2.076826
H	-3.518888	-3.070757	0.006034
H	-4.676118	0.477232	0.543640
H	-4.513501	-1.631254	-1.654303
H	-0.881755	2.381891	-0.021189
H	0.525047	2.059468	-2.134753
H	2.893259	1.354230	-1.726913
H	1.738755	0.044240	-1.543409
H	2.960226	1.651342	0.753305
H	1.013461	-0.674026	0.811271
H	-1.169505	-1.905461	1.314843
H	-3.906157	2.454155	-1.382689
H	-4.383384	-2.108380	1.910954
H	-5.614153	0.533934	-2.113782
H	-6.571830	-1.345119	-0.441813
H	0.834042	-0.132439	3.233187
H	2.473967	-0.589202	2.790106
H	2.078612	1.111545	3.055342
H	1.700665	3.391188	0.175964
H	0.705428	4.017643	-0.931092
H	6.311469	1.152551	-0.323455
H	4.783748	1.914434	-0.349108
H	5.867383	-3.049839	0.621198

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C13	1.414751
O1	C19	1.402545
O2	C23	1.426151
O2	C19	1.400205
O3	H39	0.964591
O3	C14	1.404854
O4	C15	1.407200
O4	H40	0.962857
O5	C16	1.410634
O5	H41	0.962917
O6	H42	0.965942
O6	C17	1.414933
O7	C18	1.407797
O7	H43	0.963642
O8	H51	0.969935
O8	C26	1.315413
O9	C26	1.206350
N10	H48	1.013033
N10	C20	1.455464
N10	H47	1.013209
N11	C22	1.441612
N11	C25	1.271568
N12	H50	1.005711
N12	H49	1.005692
N12	C25	1.351202
C13	H27	1.098546
C13	C15	1.527642
C13	C14	1.534772
C14	H28	1.095442
C14	C16	1.526222
C15	H29	1.104097
C15	C17	1.528588
C16	H30	1.099276
C16	C18	1.523319
C17	H31	1.094926
C17	C18	1.523974
C18	H32	1.102962
C19	H33	1.094641
C19	C20	1.531967
C20	H34	1.093018
C20	C21	1.525308
C21	C22	1.532582
C21	H35	1.092455
C21	H36	1.093033
C22	H37	1.102046
C22	C23	1.529138
C23	C24	1.512782
C23	H38	1.095943
C24	H45	1.089090
C24	H44	1.091373
C24	H46	1.092307
C25	C26	1.511094

Solvation input


CPCM Dielectric	-0.07238182Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1390.06165779	Eh
Nuclear Repulsion	2660.92554006	Eh
Electronic Energy	-4050.98719785	Eh
One Electron Energy	-7197.23847881	Eh
Two Electron Energy	3146.25128096	Eh
Potential Energy	-2774.24991450	Eh
Kinetic Energy	1384.18825670	Eh
Virial Ratio	2.00424321
Dispersion correction	-0.029034226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.05532	6.36844	-1.68688
y	6.56099	-6.13717	0.42382
z	0.01678	-1.29114	-1.27436
μ [Debye]			5.48060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.06165779	Eh
Final Single Point Energy	-1390.09069202
CPCM Dielectric	-0.07238182	Eh
Nuclear Repulsion	2660.92554006	Eh
Dispersion correction	-0.029034226	Eh

Report data

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