kasugamycin_CONF299_gas

Title:	kasugamycin_CONF299_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396082
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_CONF299_gas
O	-1.119409	-0.043584	-1.243318
O	0.551374	-1.242973	-0.315344
O	-2.074129	-2.417530	0.180965
O	-2.499909	2.273944	-0.751315
O	-3.921940	-1.250176	1.808660
O	-5.267486	2.066659	-0.418738
O	-6.303760	-0.292893	0.767756
O	6.516079	-1.113537	1.017405
O	7.149408	1.023867	0.923451
N	1.111238	2.097112	-1.519678
N	4.035011	-0.457762	0.387305
N	4.689507	1.811936	0.205780
C	-2.222718	-0.041826	-0.359386
C	-2.887296	-1.419834	-0.375039
C	-3.181241	1.046795	-0.815273
C	-4.181702	-1.431104	0.435639
C	-4.425160	1.045863	0.059101
C	-5.120214	-0.313403	0.005821
C	0.135675	0.050263	-0.688414
C	1.097263	0.653928	-1.717163
C	2.496678	0.090474	-1.475308
C	2.685239	-0.126435	0.027290
C	1.752448	-1.267837	0.457906
C	1.452761	-1.248160	1.944386
C	4.877080	0.491394	0.446652
C	6.303643	0.174050	0.819408
H	-1.895054	0.185153	0.665221
H	-3.140906	-1.651565	-1.422298
H	-3.490986	0.826941	-1.851337
H	-4.684186	-2.394668	0.262457
H	-4.118213	1.249458	1.097490
H	-5.427030	-0.501902	-1.029604
H	0.113931	0.706900	0.199415
H	0.750467	0.352435	-2.715193
H	3.248152	0.774523	-1.876495
H	2.633368	-0.858855	-1.997589
H	2.359336	0.794585	0.541016
H	2.252013	-2.205046	0.198536
H	-1.151191	-2.267343	-0.069610
H	-3.143645	2.970614	-0.911210
H	-3.242376	-1.886667	2.054747
H	-6.105399	1.998223	0.049117
H	-6.056145	-0.421972	1.689926
H	0.944146	-0.328771	2.243245
H	0.826174	-2.091907	2.233832
H	2.384407	-1.310342	2.506854
H	0.162085	2.451677	-1.478635
H	1.551918	2.547096	-2.310735
H	5.438482	2.456840	0.380086
H	3.781520	2.181446	-0.015729
H	7.446175	-1.230462	1.251109

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	1.413729
O1	C19	1.375486
O2	C23	1.428675
O2	C19	1.408704
O3	C14	1.402062
O3	H39	0.968069
O4	H40	0.961931
O4	C15	1.405062
O5	C16	1.409041
O5	H41	0.963061
O6	H42	0.962117
O6	C17	1.407078
O7	H43	0.963521
O7	C18	1.407745
O8	H51	0.966110
O8	C26	1.319929
O9	C26	1.203467
N10	H47	1.014047
N10	H48	1.011165
N10	C20	1.456700
N11	C22	1.435713
N11	C25	1.270236
N12	H49	1.003617
N12	C25	1.355372
N12	H50	1.005010
C13	H27	1.099410
C13	C15	1.520426
C13	C14	1.529972
C14	H28	1.102165
C14	C16	1.527355
C15	H29	1.103497
C15	C17	1.520482
C16	H30	1.100426
C16	C18	1.521448
C17	H31	1.101780
C17	C18	1.527594
C18	H32	1.096254
C19	H33	1.104484
C19	C20	1.532119
C20	C21	1.527854
C20	H34	1.098740
C21	H35	1.092514
C21	H36	1.092102
C21	C22	1.529838
C22	C23	1.535685
C22	H37	1.103814
C23	H38	1.093251
C23	C24	1.516516
C24	H46	1.090046
C24	H44	1.092375
C24	H45	1.090091
C25	C26	1.508223

Total SCF energy

	Value	Units
Total Energy	-1390.01323483	Eh
Nuclear Repulsion	2650.97225817	Eh
Electronic Energy	-4040.98549300	Eh
One Electron Energy	-7175.44877371	Eh
Two Electron Energy	3134.46328071	Eh
Potential Energy	-2774.36792274	Eh
Kinetic Energy	1384.35468791	Eh
Virial Ratio	2.00408750
Dispersion correction	-0.028955466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.26943	8.62664	0.35721
y	1.75802	-1.23006	0.52796
z	-0.47388	0.40873	-0.06515
μ [Debye]			1.62871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.01323483	Eh
Final Single Point Energy	-1390.04219029
Nuclear Repulsion	2650.97225817	Eh
Dispersion correction	-0.028955466	Eh

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