kasugamycin_CONF15_water

Title:	kasugamycin_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396067
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_CONF15_water
O	-0.834462	0.630979	-0.510678
O	0.353507	1.129078	1.423294
O	-1.793757	-0.537386	2.082239
O	-2.817891	1.130862	-2.311906
O	-4.508276	-0.422272	1.572724
O	-4.762242	-0.885782	-2.605074
O	-5.572522	-2.301881	-0.264324
O	5.114373	-2.381722	-0.220646
O	6.860838	-1.009470	-0.447748
N	1.407580	3.506374	-0.100474
N	3.497776	-0.352406	0.219175
N	5.285608	1.153388	-0.183048
C	-2.179223	0.304334	-0.191236
C	-2.248262	-0.871084	0.788319
C	-2.847573	-0.036119	-1.518670
C	-3.675002	-1.386083	0.961362
C	-4.270481	-0.542885	-1.325329
C	-4.279580	-1.746641	-0.386368
C	-0.195806	1.631805	0.223403
C	0.888392	2.264916	-0.650503
C	2.007418	1.256235	-0.877699
C	2.552039	0.713734	0.448003
C	1.402851	0.157838	1.288402
C	1.826370	-0.208161	2.693009
C	4.710214	-0.058224	-0.045171
C	5.681904	-1.194156	-0.260969
H	-2.681330	1.175963	0.251784
H	-1.650621	-1.691241	0.362607
H	-2.267029	-0.842546	-1.994023
H	-3.628138	-2.297658	1.573952
H	-4.876919	0.263982	-0.888805
H	-3.656832	-2.533224	-0.825715
H	-0.918806	2.393260	0.541381
H	0.427971	2.503354	-1.611763
H	2.804799	1.724448	-1.457669
H	1.634647	0.418747	-1.471944
H	3.005107	1.538694	1.020454
H	1.013124	-0.734776	0.783128
H	-1.021179	0.048406	2.020980
H	-3.140374	0.904127	-3.190368
H	-4.111071	-0.179694	2.416656
H	-5.675795	-1.174227	-2.504940
H	-6.144464	-1.653305	0.163066
H	2.231030	0.656213	3.222557
H	0.987287	-0.601913	3.268060
H	2.594602	-0.978941	2.668312
H	1.756249	3.355127	0.838653
H	0.647023	4.169158	-0.005348
H	6.286928	1.232050	-0.232155
H	4.773433	1.993841	0.024781
H	5.782865	-3.071726	-0.357407

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	C19	1.395854
O1	C13	1.420254
O2	C23	1.436184
O2	C19	1.412168
O3	H39	0.971484
O3	C14	1.411438
O4	H40	0.962860
O4	C15	1.411364
O5	H41	0.963762
O5	C16	1.413167
O6	C17	1.413207
O6	H42	0.963227
O7	H43	0.964588
O7	C18	1.412404
O8	C26	1.316826
O8	H51	0.970407
O9	C26	1.207841
N10	H48	1.013301
N10	H47	1.013117
N10	C20	1.453721
N11	C25	1.275315
N11	C22	1.443411
N12	H49	1.005605
N12	H50	1.005921
N12	C25	1.348366
C13	C15	1.524690
C13	H27	1.099143
C13	C14	1.531634
C14	H28	1.100483
C14	C16	1.526681
C15	C17	1.522780
C15	H29	1.101506
C16	H30	1.099287
C16	C18	1.520491
C17	C18	1.526682
C17	H31	1.099707
C18	H32	1.095241
C19	H33	1.097111
C19	C20	1.529715
C20	H34	1.092182
C20	C21	1.523573
C21	H35	1.091515
C21	C22	1.532451
C21	H36	1.092461
C22	H37	1.101603
C22	C23	1.528373
C23	C24	1.512033
C23	H38	1.097246
C24	H44	1.091473
C24	H46	1.088528
C24	H45	1.090772
C25	C26	1.510328

Solvation input


CPCM Dielectric	-0.07935206Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1390.07104875	Eh
Nuclear Repulsion	2663.75941629	Eh
Electronic Energy	-4053.83046504	Eh
One Electron Energy	-7201.66849435	Eh
Two Electron Energy	3147.83802931	Eh
Potential Energy	-2774.23411572	Eh
Kinetic Energy	1384.16306697	Eh
Virial Ratio	2.00426827
Dispersion correction	-0.029235055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.65228	6.04635	0.39408
y	6.40806	-5.50967	0.89839
z	4.49753	-3.85627	0.64126
μ [Debye]			2.97903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.07104875	Eh
Final Single Point Energy	-1390.10028381
CPCM Dielectric	-0.07935206	Eh
Nuclear Repulsion	2663.75941629	Eh
Dispersion correction	-0.029235055	Eh

Report data

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