kasugamycin_CONF15_octanol

Title:	kasugamycin_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/271142
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H25N3O9
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

51
kasugamycin_CONF15_octanol
O	-0.833860	0.626443	-0.506853
O	0.356042	1.118510	1.424255
O	-1.808580	-0.530053	2.083697
O	-2.813121	1.124431	-2.314198
O	-4.513675	-0.416532	1.557448
O	-4.751253	-0.894201	-2.611237
O	-5.583363	-2.284754	-0.261408
O	5.100126	-2.381148	-0.179488
O	6.854039	-1.029592	-0.459939
N	1.399190	3.504837	-0.079910
N	3.502898	-0.335710	0.214896
N	5.302392	1.152134	-0.192106
C	-2.179195	0.300289	-0.194475
C	-2.251631	-0.870786	0.790504
C	-2.843606	-0.040398	-1.523596
C	-3.679361	-1.384735	0.958511
C	-4.267454	-0.546927	-1.332145
C	-4.286070	-1.746806	-0.387848
C	-0.199758	1.623724	0.228398
C	0.881026	2.269216	-0.642980
C	2.006697	1.268579	-0.881100
C	2.556839	0.727696	0.442780
C	1.411246	0.157569	1.280041
C	1.842358	-0.223122	2.678205
C	4.715730	-0.054583	-0.047028
C	5.677813	-1.201976	-0.256159
H	-2.684851	1.172391	0.244824
H	-1.650624	-1.692927	0.371592
H	-2.261825	-0.848312	-1.996749
H	-3.637609	-2.293826	1.576314
H	-4.872900	0.264250	-0.900653
H	-3.673110	-2.541861	-0.826698
H	-0.923831	2.381781	0.554187
H	0.419305	2.517931	-1.601860
H	2.798234	1.748732	-1.459995
H	1.641199	0.428688	-1.477301
H	3.006470	1.555920	1.014696
H	1.032441	-0.734026	0.763871
H	-1.031979	0.050866	2.029629
H	-3.145972	0.903317	-3.190374
H	-4.133840	-0.179964	2.410868
H	-5.670148	-1.169150	-2.522485
H	-6.126354	-1.659158	0.232927
H	2.223538	0.641095	3.226184
H	1.013954	-0.650831	3.245387
H	2.631902	-0.972494	2.636590
H	1.696510	3.368497	0.878761
H	0.662957	4.199595	-0.046051
H	6.304627	1.221291	-0.242341
H	4.802953	1.999082	0.020556
H	5.759817	-3.079708	-0.313764

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	1.419113
O1	C19	1.391851
O2	C23	1.434455
O2	C19	1.412172
O3	C14	1.408808
O3	H39	0.971339
O4	C15	1.408122
O4	H40	0.962998
O5	C16	1.411461
O5	H41	0.963621
O6	C17	1.410935
O6	H42	0.963245
O7	C18	1.410087
O7	H43	0.964664
O8	C26	1.315313
O8	H51	0.970159
O9	C26	1.206130
N10	C20	1.453376
N10	H47	1.012935
N10	H48	1.012854
N11	C22	1.441454
N11	C25	1.272241
N12	C25	1.349587
N12	H50	1.005975
N12	H49	1.005873
C13	C14	1.531942
C13	C15	1.524491
C13	H27	1.099652
C14	C16	1.526690
C14	H28	1.101187
C15	C17	1.523341
C15	H29	1.102301
C16	C18	1.520485
C16	H30	1.099941
C17	C18	1.527008
C17	H31	1.100345
C18	H32	1.095638
C19	C20	1.531030
C19	H33	1.097757
C20	C21	1.524831
C20	H34	1.092930
C21	C22	1.532276
C21	H36	1.092914
C21	H35	1.091878
C22	C23	1.529194
C22	H37	1.102366
C23	C24	1.511835
C23	H38	1.097664
C24	H44	1.091994
C24	H45	1.091276
C24	H46	1.089344
C25	C26	1.511903

Solvation input


CPCM Dielectric	-0.06452100Eh
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	-1390.06497960	Eh
Nuclear Repulsion	2664.09553398	Eh
Electronic Energy	-4054.16051359	Eh
One Electron Energy	-7202.33153624	Eh
Two Electron Energy	3148.17102266	Eh
Potential Energy	-2774.25526576	Eh
Kinetic Energy	1384.19028616	Eh
Virial Ratio	2.00424414
Dispersion correction	-0.029215223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.63259	5.99927	0.36669
y	6.43219	-5.56529	0.86690
z	4.51255	-3.87200	0.64056
μ [Debye]			2.89396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.0649796	Eh
CPCM Dielectric	-0.064521	Eh
Nuclear Repulsion	2664.09553398	Eh
Dispersion correction	-0.029215223	Eh

Report data

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