kasugamycin_CONF73_gas

Title:	kasugamycin_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/452173
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H26N3O9
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
kasugamycin_CONF73_gas
O	0.791983	-0.098268	-0.003935
O	-0.869632	-0.570426	1.510899
O	2.181350	1.786887	1.592991
O	2.276665	-2.222705	-1.040506
O	4.525202	0.358461	1.981995
O	4.949163	-1.759662	-1.631376
O	6.362982	0.174386	-0.081407
O	-6.957855	1.204896	-1.606884
O	-5.571034	2.791546	-0.811976
N	-1.792157	-2.711586	-0.323318
N	-3.740083	0.904017	-0.257124
N	-5.168227	-0.702541	-1.096927
C	2.175838	-0.258261	0.283962
C	2.766952	1.131505	0.499609
C	2.881213	-0.967292	-0.859177
C	4.265558	1.046731	0.782068
C	4.364192	-1.093853	-0.542528
C	4.987092	0.286076	-0.325556
C	-0.073775	-1.078077	0.461534
C	-0.949479	-1.574090	-0.692946
C	-1.855486	-0.428883	-1.139639
C	-2.682413	-0.037556	0.080004
C	-1.762434	0.474610	1.193658
C	-2.499468	0.838996	2.466626
C	-4.863008	0.539132	-0.798956
C	-5.849021	1.664156	-1.075377
H	2.299490	-0.840165	1.206767
H	2.630570	1.710808	-0.428210
H	2.775868	-0.353941	-1.770050
H	4.665873	2.069733	0.822496
H	4.473417	-1.684809	0.381112
H	4.886360	0.856418	-1.256096
H	0.469551	-1.918106	0.904563
H	-0.281072	-1.854238	-1.506887
H	-2.480694	-0.769599	-1.968026
H	-1.277053	0.425631	-1.498345
H	-3.174855	-0.931231	0.479570
H	-1.218053	1.356592	0.821464
H	1.227330	1.695086	1.530954
H	2.846865	-2.738345	-1.620989
H	4.143645	0.855175	2.711519
H	5.903028	-1.771415	-1.503128
H	6.484217	-0.065461	0.844151
H	-3.108157	0.008518	2.826794
H	-1.788395	1.095976	3.250615
H	-3.148076	1.704756	2.327428
H	-1.751904	-2.906168	0.669180
H	-1.488229	-3.551339	-0.794497
H	-6.068410	-0.927262	-1.491257
H	-4.513731	-1.466131	-0.967465
H	-7.591306	1.919544	-1.779362
H	-3.614041	1.899878	-0.109763

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	1.422511
O1	C19	1.387885
O2	C23	1.410616
O2	C19	1.411476
O3	H39	0.960432
O3	C14	1.402833
O4	C15	1.405141
O4	H40	0.963314
O5	H41	0.961517
O5	C16	1.407464
O6	C17	1.403953
O6	H42	0.962520
O7	C18	1.401840
O7	H43	0.963785
O8	C26	1.312605
O8	H51	0.970428
O9	C26	1.190657
N10	C20	1.463089
N10	H47	1.012193
N10	H48	1.009736
N11	H52	1.014564
N11	C25	1.299109
N11	C22	1.455638
N12	H49	1.008130
N12	H50	1.014000
N12	C25	1.312896
C13	H27	1.097940
C13	C15	1.518896
C13	C14	1.525572
C14	H28	1.102289
C14	C16	1.527347
C15	C17	1.521680
C15	H29	1.103171
C16	H30	1.099281
C16	C18	1.525135
C17	H31	1.101939
C17	C18	1.529472
C18	H32	1.096057
C19	H33	1.094133
C19	C20	1.531571
C20	H34	1.089840
C20	C21	1.527050
C21	H36	1.092451
C21	H35	1.092336
C21	C22	1.524623
C22	H37	1.095813
C22	C23	1.532612
C23	H38	1.101259
C23	C24	1.515402
C24	H45	1.089175
C24	H46	1.090692
C24	H44	1.090833
C25	C26	1.521285

Total SCF energy

	Value	Units
Total Energy	-1390.40696455	Eh
Nuclear Repulsion	2673.19651872	Eh
Electronic Energy	-4063.60348327	Eh
One Electron Energy	-7196.47584052	Eh
Two Electron Energy	3132.87235725	Eh
Potential Energy	-2775.10396750	Eh
Kinetic Energy	1384.69700295	Eh
Virial Ratio	2.00412362

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.22344	-9.06585	-6.84241
y	-5.25658	5.20423	-0.05235
z	3.15852	-4.17180	-1.01328
μ [Debye]			17.58220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.40696455	Eh
Dispersion correction	-0.02970182	Eh
Final Single Point Energy	-1390.43666637	Eh
Nuclear Repulsion	2673.19651872	Eh

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