kasugamycin_CONF73_octanol

Title:	kasugamycin_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/446405
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_CONF73_octanol
O	0.802642	-0.501352	-0.439788
O	-0.746673	-0.943975	1.224689
O	1.575330	1.660710	1.261846
O	2.732531	-2.396356	-1.015280
O	4.033006	0.628016	2.124441
O	5.380982	-1.481409	-1.290256
O	6.197502	0.716920	0.346518
O	-6.724023	2.110555	-0.952679
O	-4.716035	3.099222	-1.139212
N	-1.709676	-3.181061	-0.540287
N	-3.532237	0.797126	-0.408191
N	-5.615940	-0.226075	-0.423497
C	2.107613	-0.404768	0.105183
C	2.448890	1.067202	0.327235
C	3.101026	-1.046618	-0.855867
C	3.873431	1.224334	0.854280
C	4.524348	-0.907855	-0.327621
C	4.867659	0.563517	-0.092660
C	-0.040139	-1.460002	0.120832
C	-1.006006	-1.976432	-0.948623
C	-1.998463	-0.878544	-1.317966
C	-2.682463	-0.333748	-0.064993
C	-1.636534	0.124150	0.960796
C	-2.240109	0.544863	2.282302
C	-4.824330	0.803054	-0.558701
C	-5.420574	2.156614	-0.922293
H	2.154802	-0.923751	1.071645
H	2.398275	1.586899	-0.639305
H	3.040746	-0.514268	-1.819183
H	4.102506	2.297596	0.900435
H	4.597335	-1.454449	0.625139
H	4.805859	1.084579	-1.054445
H	0.533663	-2.297845	0.530067
H	-0.418550	-2.226840	-1.834479
H	-2.740600	-1.274659	-2.013113
H	-1.481124	-0.059343	-1.824445
H	-3.301375	-1.103042	0.403020
H	-1.099596	0.978069	0.526311
H	0.820248	2.029050	0.795699
H	3.306124	-2.792826	-1.679607
H	3.584564	1.168631	2.782746
H	6.279997	-1.462800	-0.944804
H	6.253283	0.405913	1.258229
H	-2.815210	-0.264954	2.734911
H	-1.456425	0.841671	2.980041
H	-2.901033	1.402204	2.156011
H	-2.098995	-3.075228	0.389282
H	-1.054380	-3.950646	-0.477952
H	-6.614580	-0.130094	-0.539269
H	-5.276466	-1.154373	-0.210617
H	-7.112759	2.971803	-1.184901
H	-3.062314	1.678521	-0.596483

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	1.417488
O1	C19	1.394125
O2	C23	1.415056
O2	C19	1.408536
O3	H39	0.960789
O3	C14	1.410268
O4	H40	0.963082
O4	C15	1.408188
O5	C16	1.412221
O5	H41	0.962668
O6	H42	0.963282
O6	C17	1.410479
O7	C18	1.408862
O7	H43	0.964911
O8	C26	1.304616
O8	H51	0.973032
O9	C26	1.196636
N10	C20	1.453623
N10	H48	1.012699
N10	H47	1.013345
N11	C25	1.300843
N11	H52	1.016434
N11	C22	1.455602
N12	H50	1.011087
N12	H49	1.009900
N12	C25	1.305386
C13	C14	1.527244
C13	H27	1.098007
C13	C15	1.523961
C14	C16	1.527018
C14	H28	1.098566
C15	H29	1.102274
C15	C17	1.524515
C16	H30	1.098407
C16	C18	1.523766
C17	H31	1.100838
C17	C18	1.529054
C18	H32	1.095607
C19	H33	1.094853
C19	C20	1.530795
C20	H34	1.092039
C20	C21	1.525367
C21	H36	1.093275
C21	H35	1.091285
C21	C22	1.527940
C22	H37	1.092658
C22	C23	1.534888
C23	H38	1.098297
C23	C24	1.512508
C24	H46	1.089864
C24	H45	1.090456
C24	H44	1.091513
C25	C26	1.523099

Solvation input


CPCM Dielectric	-0.14312302Eh
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	-1390.52327802	Eh
Nuclear Repulsion	2675.08829862	Eh
Electronic Energy	-4065.61157664	Eh
One Electron Energy	-7200.55887134	Eh
Two Electron Energy	3134.94729470	Eh
Potential Energy	-2775.06626704	Eh
Kinetic Energy	1384.54298902	Eh
Virial Ratio	2.00431932

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.62356	-9.33389	-8.71033
y	-5.64077	6.97464	1.33387
z	3.48821	-3.93783	-0.44961
μ [Debye]			22.42713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.52327802	Eh
Dispersion correction	-0.02978832	Eh
Final Single Point Energy	-1390.55306634	Eh
CPCM Dielectric	-0.14312302	Eh
Nuclear Repulsion	2675.08829862	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License