kasugamycin_CONF58_octanol

Title:	kasugamycin_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396070
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_CONF58_octanol
O	-0.793174	0.285336	-0.636394
O	0.378230	1.204050	1.146231
O	-1.376235	-1.972433	1.008185
O	-2.945963	1.895477	-1.385461
O	-3.995506	-1.303907	1.722341
O	-5.414345	0.638721	-1.767682
O	-6.011442	-1.660828	-0.171747
O	5.329290	-2.298475	0.512057
O	7.013822	-0.961860	-0.086552
N	1.365391	3.244611	-0.859829
N	3.611430	-0.325907	0.340937
N	5.361680	1.162572	-0.237206
C	-2.107876	0.024250	-0.180238
C	-2.256267	-1.484041	0.023959
C	-3.122695	0.510099	-1.211114
C	-3.672248	-1.849659	0.460908
C	-4.540558	0.179785	-0.759849
C	-4.693758	-1.324830	-0.540696
C	-0.167998	1.430881	-0.124582
C	0.899484	1.891062	-1.121129
C	2.069631	0.913118	-1.110442
C	2.609229	0.709807	0.309857
C	1.460468	0.282498	1.224658
C	1.862333	0.204736	2.680488
C	4.821285	-0.034439	0.079030
C	5.846179	-1.142058	0.156605
H	-2.289743	0.530848	0.777073
H	-2.075934	-1.979545	-0.941405
H	-2.930963	-0.022557	-2.157344
H	-3.746903	-2.945596	0.484452
H	-4.736930	0.707290	0.186382
H	-4.511136	-1.829052	-1.496135
H	-0.896883	2.232827	0.028797
H	0.445798	1.892985	-2.115440
H	2.853886	1.286122	-1.773075
H	1.755174	-0.056478	-1.506059
H	3.005319	1.665016	0.690835
H	1.141383	-0.713623	0.894244
H	-0.492571	-2.036273	0.634199
H	-3.539878	2.192169	-2.083254
H	-3.497521	-1.769633	2.402093
H	-6.319956	0.520302	-1.462163
H	-6.160619	-1.353751	0.731080
H	2.207496	1.172603	3.050773
H	1.025566	-0.119904	3.301060
H	2.669194	-0.514944	2.813010
H	1.647773	3.343430	0.108230
H	0.600514	3.896053	-0.990524
H	6.325853	1.216581	-0.518609
H	4.778092	1.940105	-0.494797
H	6.026039	-2.972431	0.544585

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	1.415869
O1	C19	1.401810
O2	C23	1.423604
O2	C19	1.401707
O3	H39	0.961667
O3	C14	1.407723
O4	H40	0.963160
O4	C15	1.407446
O5	H41	0.962784
O5	C16	1.411933
O6	H42	0.963066
O6	C17	1.410622
O7	C18	1.409010
O7	H43	0.965218
O8	H51	0.969914
O8	C26	1.315607
O9	C26	1.206228
N10	H48	1.013161
N10	C20	1.455143
N10	H47	1.013234
N11	C22	1.441553
N11	C25	1.271730
N12	H49	1.005850
N12	H50	1.005726
N12	C25	1.350876
C13	H27	1.098254
C13	C15	1.525979
C13	C14	1.529267
C14	C16	1.526304
C14	H28	1.099987
C15	H29	1.102649
C15	C17	1.524166
C16	H30	1.098729
C16	C18	1.523857
C17	H31	1.100989
C17	C18	1.528190
C18	H32	1.095652
C19	H33	1.094493
C19	C20	1.531140
C20	H34	1.092927
C20	C21	1.525035
C21	C22	1.532890
C21	H35	1.092369
C21	H36	1.093395
C22	H37	1.102023
C22	C23	1.529414
C23	C24	1.512278
C23	H38	1.096926
C24	H46	1.089278
C24	H45	1.091183
C24	H44	1.092252
C25	C26	1.511041

Solvation input


CPCM Dielectric	-0.06636800Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1390.06274048	Eh
Nuclear Repulsion	2653.82441896	Eh
Electronic Energy	-4043.88715943	Eh
One Electron Energy	-7182.46450999	Eh
Two Electron Energy	3138.57735056	Eh
Potential Energy	-2774.25634048	Eh
Kinetic Energy	1384.19360001	Eh
Virial Ratio	2.00424012
Dispersion correction	-0.028962989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.42747	6.42944	0.00197
y	5.82634	-5.86921	-0.04287
z	1.37452	-1.54081	-0.16628
μ [Debye]			0.43651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.06274048	Eh
Final Single Point Energy	-1390.09170347
CPCM Dielectric	-0.066368	Eh
Nuclear Repulsion	2653.82441896	Eh
Dispersion correction	-0.028962989	Eh

Report data

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