kasugamycin_CONF63_gas

Title:	kasugamycin_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/452172
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_CONF63_gas
O	0.794305	-0.072516	0.041870
O	-0.863527	-0.377333	1.597860
O	2.293753	1.842119	1.494228
O	2.205567	-2.288035	-0.941102
O	4.636688	0.402992	1.816642
O	4.837916	-1.871952	-1.720374
O	6.356541	0.106879	-0.334826
O	-6.987344	0.998895	-1.645886
O	-5.615609	2.685359	-1.056031
N	-1.806221	-2.694494	0.000079
N	-3.756173	0.893683	-0.296626
N	-5.159454	-0.813066	-0.961983
C	2.187206	-0.251042	0.272365
C	2.810274	1.135803	0.398029
C	2.825144	-1.028173	-0.865957
C	4.320347	1.042746	0.603337
C	4.323065	-1.153584	-0.629219
C	4.970540	0.226249	-0.507814
C	-0.076223	-0.996418	0.603134
C	-0.960901	-1.604841	-0.489970
C	-1.864428	-0.507422	-1.046495
C	-2.687789	0.001898	0.130409
C	-1.763474	0.627441	1.180570
C	-2.496149	1.111919	2.415137
C	-4.874072	0.457713	-0.795457
C	-5.879077	1.531285	-1.185683
H	2.342472	-0.793059	1.214759
H	2.631335	1.679473	-0.544129
H	2.672261	-0.466105	-1.802692
H	4.733762	2.061061	0.577440
H	4.480172	-1.705203	0.311667
H	4.824874	0.757825	-1.455245
H	0.464692	-1.789603	1.129025
H	-0.300656	-1.971853	-1.275046
H	-2.489805	-0.924858	-1.838836
H	-1.283492	0.306729	-1.485842
H	-3.172767	-0.848830	0.622013
H	-1.223897	1.469536	0.719918
H	1.336869	1.757294	1.492343
H	2.738413	-2.838602	-1.525084
H	4.298798	0.935321	2.542618
H	5.797506	-1.889208	-1.646637
H	6.525904	-0.093773	0.592503
H	-3.065950	0.305851	2.879056
H	-1.787083	1.487010	3.151770
H	-3.181565	1.928972	2.186785
H	-1.770436	-2.776876	1.007852
H	-1.498150	-3.581162	-0.371576
H	-6.056293	-1.091455	-1.328670
H	-4.491647	-1.548898	-0.758389
H	-7.632241	1.680483	-1.893507
H	-3.641582	1.900935	-0.257006

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	1.423086
O1	C19	1.387959
O2	C23	1.411951
O2	C19	1.411593
O3	H39	0.960638
O3	C14	1.402615
O4	C15	1.405978
O4	H40	0.963371
O5	H41	0.961553
O5	C16	1.407645
O6	C17	1.404188
O6	H42	0.962574
O7	H43	0.963786
O7	C18	1.401846
O8	C26	1.312814
O8	H51	0.970449
O9	C26	1.190845
N10	H48	1.009562
N10	H47	1.011768
N10	C20	1.463577
N11	H52	1.014523
N11	C25	1.299462
N11	C22	1.455707
N12	H49	1.008107
N12	H50	1.014330
N12	C25	1.313032
C13	H27	1.098179
C13	C15	1.518774
C13	C14	1.525564
C14	H28	1.102387
C14	C16	1.526804
C15	C17	1.521690
C15	H29	1.103071
C16	H30	1.099340
C16	C18	1.524492
C17	H31	1.101922
C17	C18	1.529020
C18	H32	1.096092
C19	H33	1.094666
C19	C20	1.532224
C20	H34	1.089480
C20	C21	1.526568
C21	H36	1.092408
C21	H35	1.092316
C21	C22	1.523953
C22	H37	1.095726
C22	C23	1.532482
C23	H38	1.101121
C23	C24	1.515153
C24	H45	1.089080
C24	H46	1.090649
C24	H44	1.090706
C25	C26	1.521469

Total SCF energy

	Value	Units
Total Energy	-1390.40697910	Eh
Nuclear Repulsion	2671.92608781	Eh
Electronic Energy	-4062.33306691	Eh
One Electron Energy	-7193.92939103	Eh
Two Electron Energy	3131.59632413	Eh
Potential Energy	-2775.09937120	Eh
Kinetic Energy	1384.69239211	Eh
Virial Ratio	2.00412697

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.28467	-9.10437	-6.81970
y	-4.84507	4.68353	-0.16154
z	3.78759	-4.65486	-0.86727
μ [Debye]			17.47873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.4069791	Eh
Dispersion correction	-0.02968688	Eh
Final Single Point Energy	-1390.43666598	Eh
Nuclear Repulsion	2671.92608781	Eh

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