kasugamycin_CONF256_water

Title:	kasugamycin_CONF256_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396066
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_CONF256_water
O	-0.785051	0.383974	-0.449204
O	0.395340	1.152395	1.396966
O	-1.535860	-1.373108	1.700444
O	-2.869441	1.479211	-2.012843
O	-4.261089	-0.672873	1.714040
O	-5.115453	-0.193281	-2.433091
O	-5.877401	-1.839342	-0.284532
O	5.245815	-2.355252	-0.010486
O	6.962120	-0.951393	-0.273851
N	1.345051	3.375694	-0.392840
N	3.578741	-0.348769	0.331425
N	5.312841	1.177050	-0.213477
C	-2.141844	0.126635	-0.134495
C	-2.290301	-1.248691	0.516521
C	-2.935389	0.190776	-1.438649
C	-3.761758	-1.579457	0.752134
C	-4.404662	-0.141291	-1.212410
C	-4.533022	-1.512455	-0.560696
C	-0.174258	1.488426	0.159163
C	0.875950	2.058898	-0.795142
C	2.037668	1.081603	-0.911661
C	2.596885	0.701315	0.464804
C	1.458925	0.199915	1.355530
C	1.885550	-0.031823	2.787614
C	4.778707	-0.038569	0.032447
C	5.784270	-1.156976	-0.101780
H	-2.519340	0.898373	0.550167
H	-1.893716	-2.002611	-0.171426
H	-2.518421	-0.559438	-2.127827
H	-3.820358	-2.609823	1.128613
H	-4.842486	0.615671	-0.546869
H	-4.084918	-2.254927	-1.238934
H	-0.922266	2.257276	0.388379
H	0.403653	2.169239	-1.774685
H	2.818920	1.517604	-1.537166
H	1.703460	0.170134	-1.413193
H	3.020783	1.595548	0.949246
H	1.098563	-0.746928	0.935648
H	-1.831491	-0.702297	2.326917
H	-1.978136	1.616362	-2.350953
H	-5.160453	-0.931447	1.941136
H	-5.217588	0.704933	-2.765394
H	-6.383854	-1.750917	-1.099338
H	1.050742	-0.391683	3.390746
H	2.670450	-0.784789	2.834179
H	2.268037	0.883743	3.242986
H	1.706935	3.340325	0.552983
H	0.555661	4.010116	-0.357555
H	6.312629	1.280744	-0.251189
H	4.783694	2.011771	-0.024800
H	5.934745	-3.034002	-0.092137

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	C19	1.401068
O1	C13	1.416387
O2	C23	1.428338
O2	C19	1.403394
O3	H39	0.964289
O3	C14	1.409374
O4	C15	1.412131
O4	H40	0.963096
O5	C16	1.412972
O5	H41	0.962958
O6	C17	1.413502
O6	H42	0.963143
O7	H43	0.963443
O7	C18	1.410843
O8	C26	1.316865
O8	H51	0.970563
O9	C26	1.207975
N10	H48	1.013347
N10	C20	1.454598
N10	H47	1.013308
N11	C22	1.443782
N11	C25	1.274963
N12	H49	1.005858
N12	H50	1.006158
N12	C25	1.350373
C13	H27	1.098565
C13	C15	1.527955
C13	C14	1.528850
C14	C16	1.526468
C14	H28	1.094964
C15	H29	1.100750
C15	C17	1.523225
C16	H30	1.098556
C16	C18	1.524093
C17	H31	1.098920
C17	C18	1.523581
C18	H32	1.100940
C19	H33	1.096898
C19	C20	1.529403
C20	H34	1.093043
C20	C21	1.522587
C21	C22	1.533623
C21	H35	1.091654
C21	H36	1.092705
C22	H37	1.101829
C22	C23	1.529623
C23	C24	1.512143
C23	H38	1.096665
C24	H45	1.088666
C24	H44	1.090950
C24	H46	1.091751
C25	C26	1.509970

Solvation input


CPCM Dielectric	-0.08387622Eh
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	-1390.06895130	Eh
Nuclear Repulsion	2655.05799707	Eh
Electronic Energy	-4045.12694837	Eh
One Electron Energy	-7185.04608394	Eh
Two Electron Energy	3139.91913557	Eh
Potential Energy	-2774.23430151	Eh
Kinetic Energy	1384.16535022	Eh
Virial Ratio	2.00426510
Dispersion correction	-0.029288437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.55262	6.20048	-0.35214
y	6.93461	-5.73399	1.20062
z	2.37489	-2.93019	-0.55530
μ [Debye]			3.47943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.0689513	Eh
Final Single Point Energy	-1390.09823973
CPCM Dielectric	-0.08387622	Eh
Nuclear Repulsion	2655.05799707	Eh
Dispersion correction	-0.029288437	Eh

Report data

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