kasugamycin_CONF46_water

Title:	kasugamycin_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/446413
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H26N3O9
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
kasugamycin_CONF46_water
O	0.798801	-0.713053	-0.323367
O	-0.860056	-0.855539	1.286978
O	1.535158	0.387629	2.337170
O	2.851441	-1.718060	-1.784728
O	4.168034	-0.472261	2.370033
O	5.285505	-0.292604	-1.710587
O	6.026956	0.921083	0.768981
O	-6.457632	2.534758	-1.107779
O	-4.440989	2.985377	-1.988950
N	-1.857355	-3.248559	-0.275083
N	-3.443017	0.810361	-0.750426
N	-5.455642	0.601464	0.389002
C	2.115912	-0.674923	0.204880
C	2.300193	0.508205	1.157168
C	3.053990	-0.569632	-0.990148
C	3.754860	0.640002	1.602185
C	4.504589	-0.446148	-0.542756
C	4.676134	0.747513	0.395405
C	-0.132836	-1.547702	0.291532
C	-1.071770	-2.129133	-0.766410
C	-1.972998	-1.031058	-1.316102
C	-2.688068	-0.297950	-0.185192
C	-1.674508	0.227728	0.839305
C	-2.315934	0.834140	2.066341
C	-4.666686	1.166450	-0.482287
C	-5.178681	2.349782	-1.290132
H	2.325718	-1.608811	0.744324
H	2.033982	1.424733	0.609643
H	2.794088	0.340918	-1.552780
H	3.846088	1.565313	2.187837
H	4.788154	-1.367820	-0.013741
H	4.397143	1.655468	-0.149570
H	0.370406	-2.361891	0.825725
H	-0.448151	-2.501363	-1.581159
H	-2.700372	-1.464687	-2.002853
H	-1.375983	-0.312087	-1.884541
H	-3.385314	-0.976243	0.312485
H	-1.053588	0.985639	0.345218
H	0.639013	0.088841	2.124929
H	3.346998	-1.606694	-2.602938
H	3.592758	-0.533909	3.140512
H	6.213194	-0.295951	-1.452051
H	6.294479	0.165051	1.304900
H	-2.900346	1.715564	1.804987
H	-2.971993	0.121971	2.569256
H	-1.550567	1.157917	2.772426
H	-2.341517	-2.993963	0.578031
H	-1.229173	-4.000291	-0.016708
H	-6.400836	0.930983	0.519988
H	-5.151306	-0.164902	0.974416
H	-6.789339	3.295099	-1.615909
H	-2.956380	1.376027	-1.439880

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C13	1.419606
O1	C19	1.393803
O2	C23	1.427309
O2	C19	1.413807
O3	C14	1.411461
O3	H39	0.968192
O4	H40	0.963040
O4	C15	1.411124
O5	H41	0.963525
O5	C16	1.413305
O6	H42	0.963047
O6	C17	1.413236
O7	C18	1.412234
O7	H43	0.964553
O8	H51	0.972802
O8	C26	1.305061
O9	C26	1.198548
N10	H48	1.013149
N10	C20	1.453155
N10	H47	1.013428
N11	C25	1.302330
N11	H52	1.015943
N11	C22	1.455263
N12	C25	1.304149
N12	H49	1.009521
N12	H50	1.011260
C13	H27	1.098711
C13	C15	1.522882
C13	C14	1.529903
C14	C16	1.526914
C14	H28	1.100307
C15	C17	1.523038
C15	H29	1.101456
C16	H30	1.098868
C16	C18	1.522045
C17	H31	1.099884
C17	C18	1.527874
C18	H32	1.095087
C19	H33	1.096138
C19	C20	1.529346
C20	H34	1.091454
C20	C21	1.523201
C21	C22	1.525690
C21	H35	1.090291
C21	H36	1.093832
C22	H37	1.092665
C22	C23	1.534026
C23	C24	1.511549
C23	H38	1.097312
C24	H46	1.090493
C24	H44	1.089381
C24	H45	1.091110
C25	C26	1.521521

Solvation input


CPCM Dielectric	-0.16737870Eh
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	-1390.53642084	Eh
Nuclear Repulsion	2680.42810225	Eh
Electronic Energy	-4070.96452309	Eh
One Electron Energy	-7210.19438566	Eh
Two Electron Energy	3139.22986257	Eh
Potential Energy	-2775.05779936	Eh
Kinetic Energy	1384.52137852	Eh
Virial Ratio	2.00434449

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48229	-8.74155	-9.22384
y	-5.68793	7.03015	1.34222
z	5.64187	-5.25648	0.38539
μ [Debye]			23.71230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.53642084	Eh
Dispersion correction	-0.03003182	Eh
Final Single Point Energy	-1390.56645266	Eh
CPCM Dielectric	-0.1673787	Eh
Nuclear Repulsion	2680.42810225	Eh

Report data

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