kasugamycin_CONF73_water

Title:	kasugamycin_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/446417
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_water
O	0.816257	-0.496267	-0.452288
O	-0.778228	-0.972779	1.165849
O	1.554585	1.692956	1.226143
O	2.767934	-2.401957	-0.970660
O	4.007584	0.689450	2.147163
O	5.416072	-1.477619	-1.217610
O	6.194601	0.769562	0.379023
O	-6.679601	2.220160	-0.792655
O	-4.660072	3.049596	-1.323465
N	-1.639763	-3.220193	-0.658440
N	-3.521752	0.734836	-0.583661
N	-5.620085	-0.058673	0.018402
C	2.112268	-0.394016	0.112885
C	2.444929	1.082367	0.316603
C	3.123585	-1.044283	-0.823948
C	3.859966	1.257516	0.860216
C	4.539020	-0.889863	-0.277947
C	4.867604	0.588537	-0.066995
C	-0.030990	-1.472588	0.081883
C	-0.945471	-1.996578	-1.025728
C	-1.935055	-0.910006	-1.426001
C	-2.682183	-0.388553	-0.201485
C	-1.697028	0.071102	0.882373
C	-2.381812	0.430681	2.182465
C	-4.811779	0.849536	-0.454561
C	-5.380923	2.183417	-0.914550
H	2.143019	-0.901304	1.085941
H	2.407449	1.584216	-0.659875
H	3.072392	-0.528055	-1.795492
H	4.081548	2.332129	0.888907
H	4.602302	-1.418689	0.684207
H	4.804714	1.092518	-1.037337
H	0.545569	-2.300474	0.506143
H	-0.316842	-2.227572	-1.887368
H	-2.641599	-1.303825	-2.157349
H	-1.404919	-0.079676	-1.900020
H	-3.315395	-1.175069	0.211667
H	-1.170845	0.954116	0.497032
H	0.752674	1.940036	0.756129
H	3.329404	-2.789377	-1.650375
H	3.569924	1.260378	2.786819
H	6.283583	-1.563024	-0.808988
H	6.258921	0.424502	1.277494
H	-2.942850	-0.415570	2.582062
H	-1.649169	0.742521	2.927089
H	-3.072879	1.261361	2.043689
H	-2.134132	-3.095996	0.217517
H	-0.953170	-3.943437	-0.479427
H	-6.612089	0.117285	0.085244
H	-5.295465	-0.958794	0.344531
H	-7.045366	3.075495	-1.076989
H	-3.041001	1.537718	-0.979606

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	1.417576
O1	C19	1.398703
O2	C23	1.419239
O2	C19	1.408246
O3	H39	0.961781
O3	C14	1.411664
O4	H40	0.962993
O4	C15	1.411131
O5	C16	1.414469
O5	H41	0.962634
O6	H42	0.962726
O6	C17	1.413380
O7	C18	1.411603
O7	H43	0.964600
O8	H51	0.972742
O8	C26	1.304903
O9	C26	1.198793
N10	C20	1.454020
N10	H48	1.013182
N10	H47	1.013472
N11	C25	1.301535
N11	H52	1.016127
N11	C22	1.453595
N12	H50	1.010918
N12	C25	1.304567
N12	H49	1.009703
C13	C14	1.527047
C13	H27	1.097782
C13	C15	1.524226
C14	C16	1.525950
C14	H28	1.098529
C15	H29	1.101367
C15	C17	1.524932
C16	H30	1.097595
C16	C18	1.524004
C17	H31	1.099728
C17	C18	1.529096
C18	H32	1.095224
C19	H33	1.094446
C19	C20	1.528935
C20	H34	1.091309
C20	C21	1.523199
C21	C22	1.526287
C21	H36	1.093246
C21	H35	1.090490
C22	C23	1.535110
C22	H37	1.090990
C23	C24	1.512767
C23	H38	1.097757
C24	H45	1.090172
C24	H46	1.089432
C24	H44	1.091138
C25	C26	1.521431

Solvation input


CPCM Dielectric	-0.16938590Eh
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	-1390.53428146	Eh
Nuclear Repulsion	2674.34529936	Eh
Electronic Energy	-4064.87958082	Eh
One Electron Energy	-7198.97429370	Eh
Two Electron Energy	3134.09471288	Eh
Potential Energy	-2775.06085865	Eh
Kinetic Energy	1384.52657719	Eh
Virial Ratio	2.00433918

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.27901	-9.31555	-9.03654
y	-5.92073	7.29522	1.37448
z	3.66915	-3.67974	-0.01059
μ [Debye]			23.23325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.53428146	Eh
Dispersion correction	-0.02988755	Eh
Final Single Point Energy	-1390.56416901	Eh
CPCM Dielectric	-0.1693859	Eh
Nuclear Repulsion	2674.34529936	Eh

Report data

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