kasugamycin_CONF312_octanol

Title:	kasugamycin_CONF312_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396075
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_CONF312_octanol
O	-0.851702	0.630024	-0.922251
O	0.258309	1.380322	0.991903
O	-0.923107	-2.110801	-0.395059
O	-3.261485	2.189934	-0.347733
O	-3.191506	-2.130300	1.224397
O	-5.694880	0.771345	-0.607233
O	-5.687990	-1.987116	-0.046109
O	5.019771	-2.435306	0.621125
O	6.803395	-1.192152	0.116488
N	1.542360	3.394283	-0.875571
N	3.424549	-0.362867	0.364754
N	5.298349	1.032707	-0.032086
C	-1.995605	0.087727	-0.290527
C	-2.078907	-1.382841	-0.725844
C	-3.270126	0.825067	-0.711597
C	-3.329038	-2.064360	-0.178913
C	-4.517931	0.141459	-0.151390
C	-4.582950	-1.310163	-0.598682
C	-0.177473	1.692985	-0.300238
C	0.991148	2.089337	-1.208837
C	2.076472	1.019559	-1.148753
C	2.494590	0.736315	0.298262
C	1.254256	0.365348	1.110999
C	1.544674	0.210081	2.587047
C	4.665443	-0.138447	0.199158
C	5.617471	-1.306950	0.304950
H	-1.895387	0.138302	0.802907
H	-2.143777	-1.405013	-1.819327
H	-3.328472	0.816243	-1.806737
H	-3.377670	-3.074695	-0.609198
H	-4.466819	0.172712	0.948376
H	-4.626066	-1.327230	-1.699192
H	-0.840513	2.553587	-0.167832
H	0.612693	2.152434	-2.232379
H	2.932897	1.344429	-1.743777
H	1.714809	0.089577	-1.595033
H	2.922152	1.650193	0.741865
H	0.872642	-0.585986	0.721423
H	-0.882241	-2.200386	0.564502
H	-3.155002	2.253797	0.609456
H	-3.919800	-2.649104	1.583008
H	-5.692270	1.682597	-0.294905
H	-6.486884	-1.488614	-0.250458
H	2.273171	-0.584143	2.746047
H	1.948540	1.130703	3.014693
H	0.641904	-0.056135	3.139755
H	1.765266	3.446074	0.111377
H	0.843345	4.109297	-1.037351
H	6.281431	1.032250	-0.244592
H	4.783131	1.851603	-0.306447
H	5.673847	-3.150120	0.667980

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	1.414806
O1	C19	1.404055
O2	C23	1.426978
O2	C19	1.399033
O3	C14	1.405425
O3	H39	0.964600
O4	C15	1.412563
O4	H40	0.965209
O5	C16	1.411574
O5	H41	0.963417
O6	H42	0.963294
O6	C17	1.410588
O7	H43	0.963584
O7	C18	1.408799
O8	H51	0.970036
O8	C26	1.315446
O9	C26	1.206280
N10	H48	1.012936
N10	C20	1.455261
N10	H47	1.013132
N11	C22	1.441335
N11	C25	1.271851
N12	H50	1.005641
N12	H49	1.005788
N12	C25	1.351164
C13	H27	1.099181
C13	C15	1.531461
C13	C14	1.535907
C14	H28	1.095630
C14	C16	1.525264
C15	H29	1.096729
C15	C17	1.529107
C16	H30	1.099221
C16	C18	1.522273
C17	H31	1.101397
C17	C18	1.520363
C18	H32	1.101487
C19	H33	1.094436
C19	C20	1.532424
C20	H34	1.093091
C20	C21	1.525111
C21	C22	1.532613
C21	H35	1.092272
C21	H36	1.093084
C22	H37	1.102164
C22	C23	1.528590
C23	C24	1.512339
C23	H38	1.096556
C24	H44	1.089395
C24	H46	1.091490
C24	H45	1.092490
C25	C26	1.510943

Solvation input


CPCM Dielectric	-0.06975719Eh
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	-1390.06091608	Eh
Nuclear Repulsion	2671.29261413	Eh
Electronic Energy	-4061.35353022	Eh
One Electron Energy	-7217.35508062	Eh
Two Electron Energy	3156.00155040	Eh
Potential Energy	-2774.24386101	Eh
Kinetic Energy	1384.18294493	Eh
Virial Ratio	2.00424653
Dispersion correction	-0.029297637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.13758	6.21569	-0.92189
y	7.46701	-6.49703	0.96998
z	2.07000	-1.28527	0.78473
μ [Debye]			3.94309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.06091608	Eh
Final Single Point Energy	-1390.09021372
CPCM Dielectric	-0.06975719	Eh
Nuclear Repulsion	2671.29261413	Eh
Dispersion correction	-0.029297637	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License