kasugamycin_CONF50_water

Title:	kasugamycin_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396063
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_water
O	-0.850414	0.588522	-0.902941
O	0.253120	1.397070	1.000572
O	-0.950273	-2.123256	-0.238217
O	-3.212635	2.142375	-0.423463
O	-3.288946	-2.054106	1.362825
O	-5.643335	0.798381	-0.725397
O	-5.742764	-1.972152	-0.010152
O	5.061888	-2.405173	0.641065
O	6.821808	-1.140592	0.103539
N	1.530495	3.363497	-0.930721
N	3.434432	-0.350678	0.409343
N	5.279395	1.054243	-0.084827
C	-2.017760	0.076337	-0.283333
C	-2.088199	-1.406265	-0.660477
C	-3.279178	0.778505	-0.780597
C	-3.310218	-2.080685	-0.049783
C	-4.524188	0.123394	-0.186800
C	-4.571780	-1.367410	-0.516814
C	-0.180161	1.672166	-0.303907
C	0.985418	2.045386	-1.221740
C	2.068230	0.978415	-1.130489
C	2.498343	0.744448	0.321221
C	1.269742	0.407299	1.165878
C	1.575418	0.350260	2.646412
C	4.669903	-0.116241	0.198021
C	5.637754	-1.269392	0.305674
H	-1.951837	0.171727	0.807088
H	-2.195809	-1.471335	-1.753483
H	-3.321283	0.671632	-1.875719
H	-3.345870	-3.116139	-0.414472
H	-4.492559	0.250172	0.905763
H	-4.624753	-1.475861	-1.605037
H	-0.849981	2.528777	-0.195634
H	0.604357	2.074906	-2.244775
H	2.921132	1.275798	-1.743877
H	1.699399	0.035275	-1.542112
H	2.930520	1.671918	0.728101
H	0.895656	-0.571716	0.847223
H	-0.178042	-1.760376	-0.686174
H	-3.948196	2.599851	-0.844325
H	-2.563094	-2.608060	1.670245
H	-6.434500	0.460861	-0.291137
H	-5.700356	-1.953767	0.953755
H	1.979112	1.299179	3.005493
H	0.679805	0.117113	3.223724
H	2.308776	-0.427327	2.853248
H	1.785598	3.424925	0.047987
H	0.801284	4.054753	-1.062313
H	6.255411	1.063061	-0.326969
H	4.742710	1.860911	-0.354294
H	5.728148	-3.109297	0.687938

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	1.417372
O1	C19	1.407965
O2	C23	1.428458
O2	C19	1.401812
O3	C14	1.409700
O3	H39	0.963685
O4	C15	1.411423
O4	H40	0.963047
O5	C16	1.413018
O5	H41	0.963449
O6	H42	0.963558
O6	C17	1.413571
O7	H43	0.965015
O7	C18	1.411957
O8	H51	0.970510
O8	C26	1.316855
O9	C26	1.208069
N10	H48	1.013361
N10	C20	1.455753
N10	H47	1.013272
N11	C22	1.443374
N11	C25	1.275150
N12	H50	1.005662
N12	H49	1.005643
N12	C25	1.349636
C13	H27	1.096569
C13	C15	1.526921
C13	C14	1.531440
C14	H28	1.100216
C14	C16	1.523522
C15	H29	1.101130
C15	C17	1.527028
C16	H30	1.098378
C16	C18	1.522635
C17	H31	1.100349
C17	C18	1.527636
C18	H32	1.094896
C19	H33	1.092778
C19	C20	1.529799
C20	H34	1.092099
C20	C21	1.522904
C21	C22	1.532057
C21	H35	1.091844
C21	H36	1.093153
C22	H37	1.101149
C22	C23	1.528586
C23	C24	1.512836
C23	H38	1.095423
C24	H46	1.088686
C24	H45	1.090765
C24	H44	1.091950
C25	C26	1.509332

Solvation input


CPCM Dielectric	-0.07910039Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1390.06769479	Eh
Nuclear Repulsion	2669.91945269	Eh
Electronic Energy	-4059.98714748	Eh
One Electron Energy	-7214.49062998	Eh
Two Electron Energy	3154.50348251	Eh
Potential Energy	-2774.22265133	Eh
Kinetic Energy	1384.15495654	Eh
Virial Ratio	2.00427173
Dispersion correction	-0.029290223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.01244	6.24784	0.23540
y	6.64182	-6.42136	0.22046
z	0.79581	-1.19404	-0.39822
μ [Debye]			1.30253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.06769479	Eh
Final Single Point Energy	-1390.09698501
CPCM Dielectric	-0.07910039	Eh
Nuclear Repulsion	2669.91945269	Eh
Dispersion correction	-0.029290223	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License