kasugamycin_CONF76_octanol

Title:	kasugamycin_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/446407
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_CONF76_octanol
O	0.774479	-0.710044	-0.301789
O	-0.802392	-0.898809	1.377938
O	1.602356	0.323857	2.371348
O	2.782915	-1.696384	-1.827092
O	4.230995	-0.506473	2.284530
O	5.211069	-0.263719	-1.809337
O	6.022153	0.923044	0.656773
O	-6.433221	2.393543	-1.431815
O	-4.408632	3.332966	-1.173986
N	-1.968740	-3.071131	-0.168007
N	-3.417210	0.966616	-0.392084
N	-5.527632	0.039257	-0.634260
C	2.104476	-0.685690	0.193185
C	2.313322	0.477964	1.164899
C	3.007309	-0.560527	-1.027241
C	3.782757	0.616914	1.557708
C	4.469974	-0.434793	-0.621483
C	4.663890	0.749411	0.324396
C	-0.146312	-1.548466	0.310858
C	-1.136017	-2.031109	-0.747476
C	-2.014494	-0.870157	-1.194952
C	-2.669642	-0.212411	0.017709
C	-1.611700	0.219774	1.039468
C	-2.207014	0.741923	2.328061
C	-4.682024	1.031738	-0.687107
C	-5.163985	2.405902	-1.129511
H	2.327780	-1.630587	0.708570
H	2.014767	1.403118	0.647838
H	2.727820	0.358455	-1.568535
H	3.887053	1.532452	2.157910
H	4.772524	-1.361640	-0.111098
H	4.364509	1.662339	-0.202104
H	0.354820	-2.407150	0.774931
H	-0.543151	-2.376051	-1.604848
H	-2.777917	-1.225182	-1.891871
H	-1.414173	-0.131724	-1.731633
H	-3.348463	-0.912990	0.507894
H	-0.995495	1.007134	0.581225
H	0.722107	-0.042558	2.202705
H	3.297127	-1.602719	-2.636127
H	3.691085	-0.587963	3.078439
H	6.146019	-0.231404	-1.580831
H	6.290702	0.197018	1.231852
H	-2.811604	1.630531	2.147941
H	-2.838028	-0.007869	2.808008
H	-1.417984	1.026535	3.025209
H	-1.396816	-3.863371	0.099520
H	-2.607952	-3.415906	-0.873650
H	-6.505590	0.176471	-0.843945
H	-5.253056	-0.893241	-0.354975
H	-6.746958	3.268660	-1.719405
H	-2.887531	1.823473	-0.529043

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	1.419325
O1	C19	1.387856
O2	C23	1.421538
O2	C19	1.411083
O3	C14	1.408808
O3	H39	0.968266
O4	H40	0.963185
O4	C15	1.407226
O5	H41	0.963553
O5	C16	1.411094
O6	H42	0.963011
O6	C17	1.410491
O7	C18	1.409078
O7	H43	0.964338
O8	C26	1.304799
O8	H51	0.973123
O9	C26	1.196655
N10	H47	1.013071
N10	C20	1.452879
N10	H48	1.012617
N11	C25	1.300398
N11	H52	1.016623
N11	C22	1.454955
N12	H49	1.009553
N12	H50	1.011407
N12	C25	1.304938
C13	H27	1.099235
C13	C15	1.523224
C13	C14	1.530338
C14	C16	1.527365
C14	H28	1.101089
C15	C17	1.523101
C15	H29	1.102561
C16	H30	1.099695
C16	C18	1.521515
C17	H31	1.100488
C17	C18	1.527949
C18	H32	1.095568
C19	H33	1.097194
C19	C20	1.527263
C20	H34	1.097981
C20	C21	1.523078
C21	H36	1.092564
C21	H35	1.092956
C21	C22	1.527218
C22	H37	1.091737
C22	C23	1.532976
C23	H38	1.099832
C23	C24	1.512452
C24	H44	1.089769
C24	H46	1.090682
C24	H45	1.091199
C25	C26	1.521951

Solvation input


CPCM Dielectric	-0.14025268Eh
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	-1390.52470051	Eh
Nuclear Repulsion	2683.72598492	Eh
Electronic Energy	-4074.25068543	Eh
One Electron Energy	-7217.53946283	Eh
Two Electron Energy	3143.28877740	Eh
Potential Energy	-2775.08820237	Eh
Kinetic Energy	1384.56350186	Eh
Virial Ratio	2.00430547

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.71243	-8.48858	-9.20101
y	-6.78278	7.06811	0.28533
z	3.51457	-5.11467	-1.60010
μ [Debye]			23.74921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.52470051	Eh
Dispersion correction	-0.0297111	Eh
Final Single Point Energy	-1390.5544116	Eh
CPCM Dielectric	-0.14025268	Eh
Nuclear Repulsion	2683.72598492	Eh

Report data

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