kasugamycin_CONF66_octanol

Title:	kasugamycin_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/452179
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H26N3O9
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
kasugamycin_CONF66_octanol
O	0.774744	-0.828418	-0.300953
O	-0.851982	-0.793152	1.341556
O	1.536401	0.651816	2.177172
O	2.842902	-2.037975	-1.583083
O	4.194420	-0.103212	2.265576
O	5.223645	-0.564581	-1.794876
O	5.965017	1.082452	0.428511
O	-6.358865	2.525280	-1.306851
O	-4.366396	2.706306	-2.328991
N	-1.924012	-3.200962	0.141882
N	-3.421332	0.693403	-0.835531
N	-5.492478	0.535545	0.202831
C	2.094061	-0.699817	0.208707
C	2.264752	0.616148	0.970942
C	3.021091	-0.771175	-0.996941
C	3.724386	0.861219	1.349117
C	4.472482	-0.536100	-0.601142
C	4.619131	0.803056	0.119274
C	-0.145158	-1.584457	0.412494
C	-1.089842	-2.256255	-0.581036
C	-1.972701	-1.204909	-1.240669
C	-2.682919	-0.373834	-0.177195
C	-1.672376	0.237503	0.803516
C	-2.323153	0.939699	1.974524
C	-4.656925	1.056491	-0.652713
C	-5.116746	2.205003	-1.543064
H	2.318889	-1.538388	0.882312
H	1.954385	1.432385	0.300314
H	2.731152	0.027392	-1.699248
H	3.795565	1.870156	1.780211
H	4.787935	-1.348587	0.070167
H	4.298237	1.597285	-0.563591
H	0.361737	-2.343131	1.022125
H	-0.464619	-2.725981	-1.351760
H	-2.706687	-1.687857	-1.890126
H	-1.365357	-0.554466	-1.876516
H	-3.377648	-1.012343	0.370474
H	-1.058013	0.960443	0.249622
H	0.666930	0.244131	2.059274
H	3.404488	-2.090134	-2.363845
H	3.670734	-0.037525	3.071545
H	6.159387	-0.558095	-1.568154
H	6.257341	0.464542	1.108848
H	-2.969411	0.265345	2.538924
H	-1.563366	1.332136	2.651793
H	-2.917609	1.789855	1.640854
H	-1.349407	-3.932602	0.543759
H	-2.545292	-3.664005	-0.510277
H	-6.442284	0.872315	0.270047
H	-5.232865	-0.209791	0.835346
H	-6.655747	3.263772	-1.866484
H	-2.910359	1.221991	-1.536872

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	1.420172
O1	C19	1.388100
O2	C23	1.422949
O2	C19	1.410291
O3	H39	0.967516
O3	C14	1.409524
O4	C15	1.407159
O4	H40	0.963166
O5	H41	0.963404
O5	C16	1.411012
O6	C17	1.410694
O6	H42	0.962839
O7	H43	0.964430
O7	C18	1.408935
O8	H51	0.972984
O8	C26	1.304313
O9	C26	1.196667
N10	H47	1.013397
N10	C20	1.452901
N10	H48	1.012773
N11	C25	1.300748
N11	H52	1.016060
N11	C22	1.455216
N12	C25	1.304411
N12	H49	1.009982
N12	H50	1.011435
C13	H27	1.098860
C13	C15	1.522519
C13	C14	1.530327
C14	H28	1.101051
C14	C16	1.527615
C15	C17	1.522647
C15	H29	1.102274
C16	H30	1.099483
C16	C18	1.521994
C17	H31	1.100137
C17	C18	1.527692
C18	H32	1.095480
C19	H33	1.097351
C19	C20	1.526710
C20	H34	1.097981
C20	C21	1.523117
C21	H36	1.093730
C21	H35	1.092597
C21	C22	1.525147
C22	C23	1.535163
C22	H37	1.091001
C23	C24	1.512564
C23	H38	1.098582
C24	H45	1.090860
C24	H46	1.089715
C24	H44	1.091307
C25	C26	1.524218

Solvation input


CPCM Dielectric	-0.14007928Eh
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	-1390.52493465	Eh
Nuclear Repulsion	2684.67454093	Eh
Electronic Energy	-4075.19947558	Eh
One Electron Energy	-7219.51674735	Eh
Two Electron Energy	3144.31727177	Eh
Potential Energy	-2775.08224631	Eh
Kinetic Energy	1384.55731166	Eh
Virial Ratio	2.00431013

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.80277	-8.24045	-9.04321
y	-5.91925	6.57580	0.65655
z	5.16647	-5.77178	-0.60531
μ [Debye]			23.09782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.52493465	Eh
Dispersion correction	-0.02984122	Eh
Final Single Point Energy	-1390.55477587	Eh
CPCM Dielectric	-0.14007928	Eh
Nuclear Repulsion	2684.67454093	Eh

Report data

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