kasugamycin_CONF51_water

Title:	kasugamycin_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396062
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_CONF51_water
O	-0.816361	0.377627	-0.773957
O	0.323046	1.260185	1.062921
O	-1.189854	-2.124264	0.476673
O	-3.091894	2.057097	-1.014116
O	-3.712237	-1.618224	1.637379
O	-5.553800	0.776593	-1.355958
O	-5.941814	-1.752446	-0.066432
O	5.287736	-2.330890	0.602880
O	6.975838	-0.986199	0.032799
N	1.456996	3.243573	-0.950107
N	3.562835	-0.350905	0.411416
N	5.306464	1.095522	-0.285369
C	-2.081843	0.037966	-0.230977
C	-2.200174	-1.487550	-0.272918
C	-3.211460	0.651503	-1.054572
C	-3.541435	-1.958844	0.275538
C	-4.568969	0.202291	-0.520640
C	-4.675173	-1.322409	-0.517091
C	-0.161683	1.497639	-0.232413
C	0.958537	1.898249	-1.194828
C	2.089843	0.880702	-1.117956
C	2.573071	0.695666	0.324099
C	1.385319	0.318277	1.208281
C	1.733609	0.289911	2.680084
C	4.774913	-0.072412	0.129071
C	5.801520	-1.172357	0.245628
H	-2.158631	0.378294	0.809301
H	-2.152082	-1.800869	-1.326185
H	-3.112035	0.290590	-2.090427
H	-3.599150	-3.047445	0.143156
H	-4.678582	0.575854	0.508548
H	-4.588662	-1.672495	-1.551031
H	-0.858826	2.330901	-0.112807
H	0.543139	1.888372	-2.204748
H	2.908931	1.203975	-1.762775
H	1.750176	-0.085291	-1.499903
H	2.970360	1.651752	0.700480
H	1.050502	-0.680388	0.907221
H	-0.345834	-1.968786	0.040551
H	-3.747422	2.431027	-1.611252
H	-3.105940	-2.149678	2.163981
H	-6.416943	0.599472	-0.966245
H	-6.026317	-1.520455	0.866228
H	2.107753	1.258839	3.016713
H	0.864104	0.028465	3.284006
H	2.503577	-0.454437	2.874961
H	1.735981	3.338206	0.019093
H	0.698018	3.902300	-1.078265
H	6.304418	1.206182	-0.335313
H	4.750793	1.932867	-0.321389
H	5.990374	-2.997533	0.663301

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	1.418324
O1	C19	1.405809
O2	C23	1.427145
O2	C19	1.403295
O3	C14	1.409978
O3	H39	0.962676
O4	C15	1.411250
O4	H40	0.962347
O5	C16	1.414145
O5	H41	0.962990
O6	H42	0.963465
O6	C17	1.413319
O7	C18	1.411526
O7	H43	0.964788
O8	H51	0.970445
O8	C26	1.316739
O9	C26	1.207880
N10	C20	1.455420
N10	H48	1.013111
N10	H47	1.012984
N11	C22	1.443110
N11	C25	1.275308
N12	H49	1.005312
N12	H50	1.005592
N12	C25	1.348472
C13	H27	1.097223
C13	C15	1.526686
C13	C14	1.530673
C14	H28	1.099933
C14	C16	1.523779
C15	H29	1.101426
C15	C17	1.526337
C16	H30	1.098138
C16	C18	1.522719
C17	H31	1.100360
C17	C18	1.528399
C18	H32	1.095023
C19	H33	1.092996
C19	C20	1.530237
C20	H34	1.092058
C20	C21	1.523537
C21	C22	1.532080
C21	H35	1.091422
C21	H36	1.092886
C22	H37	1.101636
C22	C23	1.528056
C23	C24	1.512718
C23	H38	1.095478
C24	H46	1.088523
C24	H45	1.090465
C24	H44	1.091844
C25	C26	1.509101

Solvation input


CPCM Dielectric	-0.08001110Eh
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	-1390.06830647	Eh
Nuclear Repulsion	2657.49013937	Eh
Electronic Energy	-4047.55844584	Eh
One Electron Energy	-7189.77701823	Eh
Two Electron Energy	3142.21857239	Eh
Potential Energy	-2774.23251358	Eh
Kinetic Energy	1384.16420711	Eh
Virial Ratio	2.00426546
Dispersion correction	-0.029022403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.32140	6.47895	0.15755
y	6.27285	-6.03770	0.23516
z	1.32694	-1.33376	-0.00682
μ [Debye]			0.71968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.06830647	Eh
Final Single Point Energy	-1390.09732887
CPCM Dielectric	-0.0800111	Eh
Nuclear Repulsion	2657.49013937	Eh
Dispersion correction	-0.029022403	Eh

Report data

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