kasugamycin_CONF16_gas

Title:	kasugamycin_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396083
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_CONF16_gas
O	-0.821810	0.611975	-0.510305
O	0.354930	1.078263	1.433494
O	-1.885559	-0.442059	2.093435
O	-2.738882	1.045032	-2.391634
O	-4.532345	-0.385416	1.549090
O	-4.755679	-0.865834	-2.617206
O	-5.640832	-2.172541	-0.257116
O	5.279066	-2.300398	-0.041603
O	6.899396	-0.837040	-0.501938
N	1.459968	3.439292	-0.020914
N	3.532632	-0.342358	0.261140
N	5.255578	1.243678	-0.108873
C	-2.171631	0.301817	-0.223685
C	-2.272174	-0.834474	0.801629
C	-2.813439	-0.074139	-1.551969
C	-3.700537	-1.354318	0.953522
C	-4.252221	-0.524525	-1.347831
C	-4.317730	-1.709391	-0.389320
C	-0.191703	1.592391	0.234725
C	0.904562	2.235294	-0.619361
C	2.007537	1.213380	-0.865923
C	2.551385	0.687788	0.466133
C	1.397478	0.103695	1.280301
C	1.816364	-0.320401	2.669436
C	4.725397	-0.001223	-0.002667
C	5.758017	-1.081876	-0.210209
H	-2.688407	1.187629	0.175436
H	-1.649552	-1.665447	0.431320
H	-2.250879	-0.924075	-1.976545
H	-3.662278	-2.263166	1.572933
H	-4.820510	0.315270	-0.917445
H	-3.745705	-2.537756	-0.823416
H	-0.910625	2.356348	0.564224
H	0.455811	2.513860	-1.575538
H	2.795578	1.680056	-1.460010
H	1.625647	0.370088	-1.445307
H	2.970939	1.528560	1.045744
H	1.016402	-0.769268	0.735502
H	-1.070560	0.083518	2.055814
H	-3.233122	0.839432	-3.190612
H	-4.088067	-0.082531	2.347889
H	-5.620174	-1.268399	-2.490906
H	-6.089498	-1.591215	0.366617
H	2.602807	-1.069899	2.598982
H	2.197328	0.525895	3.243882
H	0.981834	-0.758331	3.218287
H	1.602780	3.319041	0.973439
H	0.824149	4.217200	-0.129854
H	6.211436	1.341785	-0.399863
H	4.664751	2.053021	-0.167227
H	5.997190	-2.927819	-0.196816

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	1.414343
O1	C19	1.383228
O2	C23	1.435325
O2	C19	1.414278
O3	H39	0.970500
O3	C14	1.404359
O4	H40	0.961723
O4	C15	1.401121
O5	H41	0.962913
O5	C16	1.409034
O6	C17	1.407578
O6	H42	0.961957
O7	H43	0.963475
O7	C18	1.408043
O8	C26	1.320083
O8	H51	0.966152
O9	C26	1.203244
N10	H48	1.010581
N10	H47	1.011728
N10	C20	1.454725
N11	C25	1.268328
N11	C22	1.437383
N12	H50	1.003752
N12	H49	1.003974
N12	C25	1.357258
C13	H27	1.100463
C13	C15	1.522366
C13	C14	1.533798
C14	H28	1.102408
C14	C16	1.527590
C15	C17	1.521385
C15	H29	1.104142
C16	H30	1.100517
C16	C18	1.519944
C17	C18	1.525432
C17	H31	1.101563
C18	H32	1.096285
C19	H33	1.099568
C19	C20	1.531203
C20	H34	1.092360
C20	C21	1.523698
C21	H35	1.091666
C21	C22	1.531793
C21	H36	1.092093
C22	H37	1.104025
C22	C23	1.528246
C23	C24	1.511628
C23	H38	1.097310
C24	H45	1.091485
C24	H44	1.088671
C24	H46	1.090624
C25	C26	1.509036

Total SCF energy

	Value	Units
Total Energy	-1390.01685001	Eh
Nuclear Repulsion	2668.06903189	Eh
Electronic Energy	-4058.08588191	Eh
One Electron Energy	-7209.61462939	Eh
Two Electron Energy	3151.52874748	Eh
Potential Energy	-2774.37050803	Eh
Kinetic Energy	1384.35365801	Eh
Virial Ratio	2.00409086
Dispersion correction	-0.029171296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.91745	6.23577	0.31833
y	5.91916	-5.34610	0.57306
z	4.20215	-3.92927	0.27288
μ [Debye]			1.80485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.01685001	Eh
Final Single Point Energy	-1390.04602131
Nuclear Repulsion	2668.06903189	Eh
Dispersion correction	-0.029171296	Eh

Report data

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