kasugamycin_CONF50_gas

Title:	kasugamycin_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396081
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_CONF50_gas
O	-0.826232	0.590307	-0.941746
O	0.224256	1.447730	0.964377
O	-0.938197	-2.123125	-0.348902
O	-3.195080	2.146976	-0.456790
O	-3.195386	-2.126525	1.281908
O	-5.611044	0.821033	-0.566422
O	-5.686839	-1.945297	0.118472
O	4.945410	-2.453304	0.712338
O	6.736281	-1.235045	0.176625
N	1.561473	3.366469	-0.897968
N	3.372043	-0.353302	0.426555
N	5.261596	0.988421	-0.077325
C	-1.992354	0.080560	-0.327761
C	-2.069961	-1.392195	-0.741230
C	-3.264383	0.785800	-0.788113
C	-3.274610	-2.090584	-0.124618
C	-4.469114	0.125526	-0.125821
C	-4.558965	-1.356670	-0.481561
C	-0.193355	1.695238	-0.345352
C	0.991588	2.071130	-1.239608
C	2.061690	0.990434	-1.144708
C	2.466700	0.758231	0.314032
C	1.223275	0.454437	1.152446
C	1.528527	0.404456	2.633413
C	4.609742	-0.162200	0.228336
C	5.552052	-1.332582	0.366685
H	-1.914514	0.151397	0.764233
H	-2.192097	-1.425724	-1.836729
H	-3.355821	0.659389	-1.881077
H	-3.327863	-3.109886	-0.534970
H	-4.351875	0.223824	0.965388
H	-4.709449	-1.439740	-1.564024
H	-0.886241	2.536001	-0.262550
H	0.637911	2.130209	-2.271874
H	2.922079	1.288675	-1.747236
H	1.697077	0.048891	-1.562640
H	2.912575	1.685702	0.713601
H	0.850188	-0.531416	0.848279
H	-0.155958	-1.657360	-0.659578
H	-4.060752	2.530796	-0.628151
H	-2.354952	-2.527274	1.524020
H	-6.385488	0.364816	-0.223994
H	-5.458674	-2.140718	1.033956
H	1.921215	1.359477	2.987491
H	0.632428	0.172484	3.208725
H	2.270769	-0.367004	2.831590
H	1.627370	3.470784	0.106697
H	0.956432	4.110020	-1.218960
H	6.246291	0.954120	-0.269546
H	4.757302	1.805298	-0.368190
H	5.614829	-3.146939	0.776321

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	1.413032
O1	C19	1.406091
O2	C23	1.421281
O2	C19	1.396800
O3	C14	1.403235
O3	H39	0.961953
O4	C15	1.402633
O4	H40	0.962326
O5	C16	1.409214
O5	H41	0.962054
O6	H42	0.961849
O6	C17	1.407787
O7	H43	0.963514
O7	C18	1.406635
O8	H51	0.966098
O8	C26	1.320420
O9	C26	1.203343
N10	H48	1.010930
N10	C20	1.455812
N10	H47	1.012213
N11	C22	1.437989
N11	C25	1.267955
N12	H50	1.003097
N12	H49	1.003867
N12	C25	1.357303
C13	H27	1.097054
C13	C15	1.525564
C13	C14	1.531661
C14	H28	1.102796
C14	C16	1.522871
C15	H29	1.104043
C15	C17	1.525113
C16	H30	1.100091
C16	C18	1.521711
C17	H31	1.101882
C17	C18	1.526935
C18	H32	1.096026
C19	H33	1.092625
C19	C20	1.531365
C20	H34	1.092772
C20	C21	1.523820
C21	C22	1.531625
C21	H35	1.091905
C21	H36	1.092755
C22	H37	1.103930
C22	C23	1.530142
C23	C24	1.512924
C23	H38	1.097095
C24	H46	1.088737
C24	H45	1.089857
C24	H44	1.091623
C25	C26	1.508934

Total SCF energy

	Value	Units
Total Energy	-1390.01361369	Eh
Nuclear Repulsion	2680.87101429	Eh
Electronic Energy	-4070.88462798	Eh
One Electron Energy	-7235.45633153	Eh
Two Electron Energy	3164.57170355	Eh
Potential Energy	-2774.36412410	Eh
Kinetic Energy	1384.35051042	Eh
Virial Ratio	2.00409080
Dispersion correction	-0.029312589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.73657	5.92864	0.19207
y	6.80250	-6.64828	0.15422
z	0.65952	-0.82603	-0.16651
μ [Debye]			0.75573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.01361369	Eh
Final Single Point Energy	-1390.04292628
Nuclear Repulsion	2680.87101429	Eh
Dispersion correction	-0.029312589	Eh

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