kasugamycin_CONF36_octanol

Title:	kasugamycin_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/446399
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_CONF36_octanol
O	0.720674	-0.823561	-0.263038
O	-0.830630	-1.029062	1.445523
O	1.623410	-0.002498	2.484077
O	2.725516	-1.570444	-1.919886
O	4.309449	-0.592361	2.184452
O	5.026548	0.051112	-1.904052
O	5.867917	1.129116	0.603816
O	-6.181322	2.537728	-1.623751
O	-4.138776	3.376735	-1.206997
N	-2.042862	-3.234459	-0.160117
N	-3.329189	0.962650	-0.358608
N	-5.450650	0.135745	-0.792124
C	2.063725	-0.767075	0.195964
C	2.247774	0.316941	1.262270
C	2.901015	-0.482319	-1.044899
C	3.722360	0.543879	1.588681
C	4.367869	-0.267834	-0.698185
C	4.513909	0.855216	0.327166
C	-0.175643	-1.673270	0.366073
C	-1.203261	-2.160312	-0.657924
C	-2.050288	-0.978447	-1.117475
C	-2.669398	-0.259139	0.080958
C	-1.603457	0.119463	1.117266
C	-2.196551	0.640088	2.407418
C	-4.560177	1.088940	-0.759752
C	-4.940742	2.488693	-1.223816
H	2.357395	-1.740023	0.614321
H	1.852356	1.258565	0.850535
H	2.526978	0.449239	-1.500997
H	3.786469	1.410763	2.262209
H	4.769772	-1.201149	-0.276174
H	4.104986	1.774032	-0.107514
H	0.339163	-2.528563	0.820385
H	-0.652153	-2.545097	-1.518828
H	-2.833876	-1.330783	-1.790788
H	-1.434715	-0.270282	-1.677026
H	-3.411373	-0.894625	0.573941
H	-0.957189	0.892470	0.678125
H	0.712256	-0.292614	2.327767
H	3.214125	-1.388464	-2.729699
H	3.854832	-0.773814	3.014248
H	5.969743	0.131892	-1.722616
H	6.234826	0.387937	1.100294
H	-2.849570	-0.100482	2.872126
H	-1.407712	0.897931	3.115093
H	-2.779765	1.544058	2.231817
H	-2.419037	-3.012440	0.753913
H	-1.487445	-4.071995	-0.036297
H	-6.396743	0.318900	-1.093460
H	-5.238438	-0.816428	-0.522898
H	-6.430548	3.427258	-1.930654
H	-2.750156	1.794046	-0.442536

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	C19	1.386063
O1	C13	1.420443
O2	C23	1.422717
O2	C19	1.417471
O3	C14	1.408788
O3	H39	0.968918
O4	C15	1.407273
O4	H40	0.963147
O5	H41	0.963412
O5	C16	1.410907
O6	C17	1.410567
O6	H42	0.963878
O7	C18	1.408863
O7	H43	0.964603
O8	C26	1.304374
O8	H51	0.973430
O9	C26	1.196683
N10	H48	1.012564
N10	C20	1.451390
N10	H47	1.013040
N11	H52	1.016633
N11	C25	1.300845
N11	C22	1.456472
N12	H49	1.009674
N12	C25	1.304826
N12	H50	1.012003
C13	C15	1.523772
C13	H27	1.099042
C13	C14	1.531657
C14	H28	1.101153
C14	C16	1.527236
C15	C17	1.522457
C15	H29	1.102601
C16	H30	1.099653
C16	C18	1.521480
C17	C18	1.527715
C17	H31	1.100316
C18	H32	1.095622
C19	H33	1.096791
C19	C20	1.530287
C20	H34	1.092216
C20	C21	1.524942
C21	H35	1.091559
C21	H36	1.092486
C21	C22	1.528706
C22	H37	1.094258
C22	C23	1.534113
C23	C24	1.512383
C23	H38	1.099112
C24	H45	1.090667
C24	H46	1.090017
C24	H44	1.091252
C25	C26	1.522988

Solvation input


CPCM Dielectric	-0.14127568Eh
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	-1390.52494282	Eh
Nuclear Repulsion	2688.96108646	Eh
Electronic Energy	-4079.48602929	Eh
One Electron Energy	-7227.34072018	Eh
Two Electron Energy	3147.85469089	Eh
Potential Energy	-2775.06745956	Eh
Kinetic Energy	1384.54251673	Eh
Virial Ratio	2.00432087

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.04179	-7.74072	-8.78251
y	-6.62940	7.49823	0.86883
z	5.07318	-5.81500	-0.74182
μ [Debye]			22.51144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.52494282	Eh
Dispersion correction	-0.02998866	Eh
Final Single Point Energy	-1390.55493148	Eh
CPCM Dielectric	-0.14127568	Eh
Nuclear Repulsion	2688.96108646	Eh

Report data

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