kasugamycin_CONF82_water

Title:	kasugamycin_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396058
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_CONF82_water
O	-0.847820	0.495170	-0.522400
O	0.382488	0.966598	1.384642
O	-1.784856	-0.737261	2.024799
O	-2.832470	1.196592	-2.251570
O	-4.504834	-0.387410	1.637170
O	-4.948660	-0.639548	-2.549893
O	-5.795053	-2.074856	-0.223242
O	5.381436	-2.291897	-0.145465
O	7.017549	-0.794152	-0.398263
N	1.388653	3.312201	-0.092053
N	3.605931	-0.382926	0.227646
N	5.276491	1.245700	-0.200462
C	-2.202898	0.238214	-0.186547
C	-2.320387	-0.974116	0.739876
C	-2.933029	0.004185	-1.503558
C	-3.776075	-1.384468	0.949805
C	-4.386187	-0.392782	-1.277015
C	-4.464110	-1.630651	-0.384891
C	-0.169810	1.482660	0.196605
C	0.891942	2.093905	-0.713539
C	2.034385	1.109528	-0.916850
C	2.590738	0.624310	0.423837
C	1.453736	0.021448	1.246184
C	1.871987	-0.352703	2.650125
C	4.794954	-0.004708	-0.037036
C	5.854125	-1.065371	-0.218349
H	-2.636966	1.116736	0.310847
H	-1.805395	-1.815737	0.252898
H	-2.434427	-0.825614	-2.028837
H	-3.781299	-2.324790	1.518887
H	-4.907271	0.442911	-0.788159
H	-3.933785	-2.448389	-0.884201
H	-0.871861	2.258032	0.527902
H	0.411572	2.281019	-1.682700
H	2.817181	1.581618	-1.516348
H	1.681766	0.248914	-1.490569
H	2.973639	1.487032	0.987037
H	1.090613	-0.874414	0.725589
H	-1.005671	-0.161375	1.959250
H	-3.192454	1.031250	-3.129397
H	-4.058820	-0.216812	2.474140
H	-5.896462	-0.768219	-2.439783
H	-6.281119	-1.405478	0.273028
H	2.244946	0.515441	3.196853
H	1.037665	-0.778732	3.209390
H	2.662420	-1.100588	2.623830
H	0.661126	4.016987	-0.109897
H	2.143979	3.677134	-0.659700
H	6.270184	1.397769	-0.229350
H	4.702578	2.046508	0.004856
H	6.104140	-2.930404	-0.253565

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	1.397069
O1	C13	1.419528
O2	C23	1.435288
O2	C19	1.408114
O3	C14	1.412063
O3	H39	0.971118
O4	H40	0.963071
O4	C15	1.411194
O5	H41	0.963613
O5	C16	1.413395
O6	C17	1.413325
O6	H42	0.962813
O7	C18	1.412394
O7	H43	0.964682
O8	C26	1.316477
O8	H51	0.970401
O9	C26	1.208091
N10	H47	1.013083
N10	H48	1.012875
N10	C20	1.455064
N11	C25	1.275492
N11	C22	1.443479
N12	H50	1.006392
N12	H49	1.005677
N12	C25	1.349854
C13	C15	1.523935
C13	H27	1.098916
C13	C14	1.530296
C14	H28	1.100314
C14	C16	1.526921
C15	C17	1.523343
C15	H29	1.101403
C16	H30	1.099130
C16	C18	1.521648
C17	H31	1.099496
C17	C18	1.527834
C18	H32	1.095103
C19	H33	1.097194
C19	C20	1.526204
C20	H34	1.097743
C20	C21	1.521680
C21	H35	1.093177
C21	C22	1.530492
C21	H36	1.092772
C22	H37	1.099135
C22	C23	1.527243
C23	C24	1.511944
C23	H38	1.097928
C24	H44	1.091643
C24	H46	1.088489
C24	H45	1.091041
C25	C26	1.509875

Solvation input


CPCM Dielectric	-0.08156026Eh
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	-1390.06982497	Eh
Nuclear Repulsion	2656.64872452	Eh
Electronic Energy	-4046.71854949	Eh
One Electron Energy	-7188.14705928	Eh
Two Electron Energy	3141.42850979	Eh
Potential Energy	-2774.23761866	Eh
Kinetic Energy	1384.16779369	Eh
Virial Ratio	2.00426396
Dispersion correction	-0.028933716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.80354	6.43508	0.63154
y	6.38842	-4.94679	1.44163
z	2.85313	-3.35936	-0.50624
μ [Debye]			4.20237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.06982497	Eh
Final Single Point Energy	-1390.09875869
CPCM Dielectric	-0.08156026	Eh
Nuclear Repulsion	2656.64872452	Eh
Dispersion correction	-0.028933716	Eh

Report data

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