kasugamycin_CONF46_octanol

Title:	kasugamycin_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/446400
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H26N3O9
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
kasugamycin_CONF46_octanol
O	0.796834	-0.707612	-0.311761
O	-0.853011	-0.845003	1.305918
O	1.569653	0.353002	2.357440
O	2.831706	-1.706750	-1.796162
O	4.197907	-0.500168	2.339757
O	5.265614	-0.285512	-1.737962
O	6.035774	0.901123	0.743203
O	-6.476360	2.494852	-1.187132
O	-4.442990	2.979214	-2.008372
N	-1.889940	-3.208046	-0.250123
N	-3.434371	0.847948	-0.710471
N	-5.494607	0.565080	0.323736
C	2.119279	-0.677851	0.203684
C	2.313220	0.493104	1.169138
C	3.045215	-0.566061	-0.999921
C	3.773813	0.621895	1.596172
C	4.500015	-0.447128	-0.564282
C	4.683395	0.739067	0.381439
C	-0.131795	-1.536593	0.303237
C	-1.084624	-2.107563	-0.749180
C	-1.972274	-0.994339	-1.294766
C	-2.680341	-0.266919	-0.155466
C	-1.662381	0.244704	0.872406
C	-2.300476	0.838686	2.107585
C	-4.680956	1.160951	-0.504062
C	-5.189407	2.335797	-1.329890
H	2.332768	-1.617680	0.731986
H	2.036739	1.416987	0.637683
H	2.782384	0.350562	-1.553468
H	3.872862	1.540232	2.192613
H	4.786322	-1.374277	-0.044978
H	4.404788	1.652410	-0.155669
H	0.365759	-2.356908	0.834255
H	-0.473463	-2.493420	-1.567868
H	-2.704824	-1.416249	-1.984104
H	-1.366657	-0.277373	-1.857131
H	-3.377776	-0.948980	0.337056
H	-1.041445	1.007511	0.384790
H	0.670748	0.053465	2.160543
H	3.369398	-1.625191	-2.591270
H	3.658632	-0.560066	3.135877
H	6.196252	-0.257587	-1.490946
H	6.283188	0.177210	1.330696
H	-2.892792	1.718676	1.858153
H	-2.947086	0.118381	2.611813
H	-1.533731	1.162242	2.812649
H	-2.312553	-2.977626	0.641421
H	-1.297958	-4.011122	-0.076879
H	-6.454623	0.866126	0.414524
H	-5.203474	-0.197246	0.921009
H	-6.810636	3.242841	-1.712062
H	-2.939245	1.434009	-1.377078

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	1.419658
O1	C19	1.388447
O2	C23	1.424947
O2	C19	1.415563
O3	C14	1.408752
O3	H39	0.967740
O4	H40	0.963307
O4	C15	1.407394
O5	H41	0.963438
O5	C16	1.411311
O6	H42	0.963267
O6	C17	1.410598
O7	C18	1.409278
O7	H43	0.964579
O8	H51	0.973026
O8	C26	1.304579
O9	C26	1.196437
N10	H48	1.012614
N10	C20	1.452121
N10	H47	1.013186
N11	C25	1.301749
N11	H52	1.016357
N11	C22	1.455857
N12	C25	1.304737
N12	H49	1.010199
N12	H50	1.011254
C13	H27	1.099072
C13	C15	1.522669
C13	C14	1.529984
C14	C16	1.527179
C14	H28	1.101111
C15	C17	1.523276
C15	H29	1.102584
C16	H30	1.099498
C16	C18	1.522053
C17	H31	1.100570
C17	C18	1.528095
C18	H32	1.095583
C19	H33	1.096566
C19	C20	1.530187
C20	H34	1.092087
C20	C21	1.524747
C21	C22	1.525943
C21	H35	1.090791
C21	H36	1.094105
C22	H37	1.092795
C22	C23	1.534445
C23	C24	1.511836
C23	H38	1.097818
C24	H46	1.090734
C24	H44	1.089696
C24	H45	1.091416
C25	C26	1.523410

Solvation input


CPCM Dielectric	-0.14252398Eh
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	-1390.52476785	Eh
Nuclear Repulsion	2679.87572553	Eh
Electronic Energy	-4070.40049337	Eh
One Electron Energy	-7209.22833463	Eh
Two Electron Energy	3138.82784126	Eh
Potential Energy	-2775.06667601	Eh
Kinetic Energy	1384.54190817	Eh
Virial Ratio	2.00432118

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45174	-8.54932	-9.00107
y	-5.68341	6.94614	1.26273
z	5.82649	-5.49439	0.33209
μ [Debye]			23.11834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.52476785	Eh
Dispersion correction	-0.02997091	Eh
Final Single Point Energy	-1390.55473876	Eh
CPCM Dielectric	-0.14252398	Eh
Nuclear Repulsion	2679.87572553	Eh

Report data

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