kasugamycin_CONF50_octanol

Title:	kasugamycin_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396072
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_CONF50_octanol
O	-0.849099	0.576710	-0.878719
O	0.262643	1.381469	1.017456
O	-0.970654	-2.127913	-0.199886
O	-3.213259	2.141324	-0.444949
O	-3.328374	-2.050656	1.360652
O	-5.638417	0.806987	-0.755794
O	-5.758410	-1.959413	-0.027293
O	5.056689	-2.402088	0.647642
O	6.825101	-1.154460	0.101829
N	1.515292	3.365528	-0.912933
N	3.445300	-0.339695	0.395548
N	5.298128	1.048146	-0.106019
C	-2.026304	0.074239	-0.272838
C	-2.095894	-1.410264	-0.644589
C	-3.278891	0.777471	-0.790339
C	-3.328260	-2.080488	-0.050066
C	-4.531020	0.127947	-0.205132
C	-4.583723	-1.364050	-0.529519
C	-0.184505	1.660806	-0.278465
C	0.970024	2.048669	-1.207119
C	2.063187	0.988492	-1.134913
C	2.508974	0.753736	0.311934
C	1.290919	0.405464	1.169189
C	1.620487	0.349182	2.644516
C	4.680179	-0.115613	0.186871
C	5.642213	-1.275303	0.304434
H	-1.975362	0.174190	0.818460
H	-2.186172	-1.479094	-1.739577
H	-3.310582	0.660265	-1.885801
H	-3.361692	-3.117096	-0.414131
H	-4.507287	0.258658	0.887967
H	-4.632567	-1.476831	-1.617657
H	-0.860737	2.511490	-0.157243
H	0.578994	2.085418	-2.227144
H	2.906787	1.301100	-1.754420
H	1.701935	0.043057	-1.548300
H	2.942225	1.684088	0.713319
H	0.928780	-0.580221	0.854484
H	-0.191126	-1.789189	-0.651736
H	-3.987794	2.583632	-0.809611
H	-2.588809	-2.575357	1.684234
H	-6.440875	0.444899	-0.366651
H	-5.707991	-1.965860	0.936707
H	2.005500	1.306331	3.002893
H	0.740175	0.091334	3.235541
H	2.377367	-0.411235	2.832863
H	1.751390	3.444661	0.069266
H	0.807222	4.069956	-1.081979
H	6.279734	1.056358	-0.324089
H	4.772969	1.864696	-0.367517
H	5.717423	-3.110102	0.703780

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	1.416115
O1	C19	1.406149
O2	C23	1.425819
O2	C19	1.399065
O3	C14	1.406750
O3	H39	0.962583
O4	C15	1.408438
O4	H40	0.963597
O5	C16	1.411033
O5	H41	0.962794
O6	H42	0.962538
O6	C17	1.410905
O7	H43	0.965339
O7	C18	1.409460
O8	H51	0.970054
O8	C26	1.315399
O9	C26	1.206182
N10	H48	1.012995
N10	C20	1.455328
N10	H47	1.013272
N11	C22	1.441974
N11	C25	1.272276
N12	H50	1.005449
N12	H49	1.005571
N12	C25	1.349808
C13	H27	1.097049
C13	C15	1.526865
C13	C14	1.531924
C14	H28	1.100857
C14	C16	1.523609
C15	H29	1.102170
C15	C17	1.527146
C16	H30	1.099189
C16	C18	1.522940
C17	H31	1.101142
C17	C18	1.527763
C18	H32	1.095057
C19	H33	1.093457
C19	C20	1.531592
C20	H34	1.093026
C20	C21	1.524531
C21	C22	1.532058
C21	H35	1.092325
C21	H36	1.093270
C22	H37	1.101985
C22	C23	1.529653
C23	C24	1.512737
C23	H38	1.096248
C24	H46	1.089301
C24	H45	1.091213
C24	H44	1.092155
C25	C26	1.511361

Solvation input


CPCM Dielectric	-0.06438027Eh
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	-1390.06187847	Eh
Nuclear Repulsion	2668.84596127	Eh
Electronic Energy	-4058.90783975	Eh
One Electron Energy	-7212.25530175	Eh
Two Electron Energy	3153.34746200	Eh
Potential Energy	-2774.24711796	Eh
Kinetic Energy	1384.18523948	Eh
Virial Ratio	2.00424556
Dispersion correction	-0.029215923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.94473	6.16329	0.21856
y	6.65868	-6.46821	0.19047
z	0.80032	-1.13010	-0.32978
μ [Debye]			1.11608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.06187847	Eh
Final Single Point Energy	-1390.0910944
CPCM Dielectric	-0.06438027	Eh
Nuclear Repulsion	2668.84596127	Eh
Dispersion correction	-0.029215923	Eh

Report data

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