kasugamycin_CONF413_water

Title:	kasugamycin_CONF413_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396064
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_CONF413_water
O	-0.779896	0.409811	-0.393259
O	0.403041	1.152559	1.460934
O	-1.618144	-1.221876	1.831649
O	-2.801003	1.389560	-2.101960
O	-4.345512	-0.570339	1.666904
O	-5.010695	-0.330087	-2.526026
O	-5.845107	-1.876855	-0.341492
O	5.200242	-2.375479	-0.108672
O	6.932514	-0.982913	-0.318045
N	1.240573	3.415511	-0.224614
N	3.562028	-0.359187	0.332753
N	5.305104	1.159829	-0.204914
C	-2.145430	0.153138	-0.120465
C	-2.310033	-1.182615	0.604512
C	-2.878054	0.133205	-1.461967
C	-3.787342	-1.523541	0.785047
C	-4.351630	-0.206140	-1.282079
C	-4.492427	-1.543033	-0.565428
C	-0.178165	1.507173	0.233424
C	0.863742	2.094915	-0.710189
C	2.021025	1.109324	-0.865629
C	2.591073	0.696233	0.496008
C	1.460214	0.193527	1.396020
C	1.906823	-0.051497	2.819969
C	4.760974	-0.056073	0.023396
C	5.752363	-1.180891	-0.152391
H	-2.560858	0.960274	0.498328
H	-1.866905	-1.969243	-0.014880
H	-2.421005	-0.647541	-2.089010
H	-3.851280	-2.530538	1.218787
H	-4.825762	0.577146	-0.675088
H	-4.000200	-2.313106	-1.179204
H	-0.927708	2.267746	0.478012
H	0.383198	2.235359	-1.681755
H	2.800563	1.557517	-1.486870
H	1.680647	0.212820	-1.390871
H	3.026703	1.581038	0.987405
H	1.086940	-0.747585	0.973976
H	-1.982310	-0.543361	2.412006
H	-1.893668	1.525201	-2.395916
H	-5.241462	-0.845977	1.887335
H	-5.150688	0.550447	-2.888123
H	-6.311477	-1.815078	-1.182572
H	1.081453	-0.417710	3.431933
H	2.693135	-0.804000	2.848065
H	2.295519	0.860419	3.277343
H	1.917442	3.810002	-0.866771
H	1.725886	3.331426	0.660917
H	6.306598	1.250740	-0.233698
H	4.791085	1.993383	0.027011
H	5.881274	-3.057857	-0.219402

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	1.399648
O1	C13	1.415973
O2	C23	1.428836
O2	C19	1.403685
O3	H39	0.964268
O3	C14	1.409297
O4	C15	1.412075
O4	H40	0.963362
O5	H41	0.962960
O5	C16	1.413442
O6	C17	1.413200
O6	H42	0.962316
O7	H43	0.963708
O7	C18	1.411144
O8	C26	1.316734
O8	H51	0.970415
O9	C26	1.208053
N10	H47	1.012986
N10	C20	1.456626
N10	H48	1.013294
N11	C22	1.443370
N11	C25	1.274775
N12	H50	1.006388
N12	H49	1.006024
N12	C25	1.351525
C13	H27	1.098614
C13	C15	1.528647
C13	C14	1.528699
C14	C16	1.526848
C14	H28	1.094894
C15	C17	1.522807
C15	H29	1.100746
C16	H30	1.098299
C16	C18	1.523584
C17	H31	1.098534
C17	C18	1.523383
C18	H32	1.100918
C19	H33	1.095495
C19	C20	1.523619
C20	H34	1.092972
C20	C21	1.528023
C21	C22	1.532858
C21	H35	1.092930
C21	H36	1.093369
C22	H37	1.101873
C22	C23	1.530221
C23	C24	1.512325
C23	H38	1.096880
C24	H45	1.088732
C24	H44	1.090801
C24	H46	1.091726
C25	C26	1.509625

Solvation input


CPCM Dielectric	-0.08664989Eh
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	-1390.06789863	Eh
Nuclear Repulsion	2655.55323907	Eh
Electronic Energy	-4045.62113769	Eh
One Electron Energy	-7186.19854408	Eh
Two Electron Energy	3140.57740639	Eh
Potential Energy	-2774.23752296	Eh
Kinetic Energy	1384.16962433	Eh
Virial Ratio	2.00426124
Dispersion correction	-0.029297711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.14777	5.91227	0.76450
y	6.70887	-5.76791	0.94096
z	2.09921	-3.16121	-1.06200
μ [Debye]			4.09673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.06789863	Eh
Final Single Point Energy	-1390.09719634
CPCM Dielectric	-0.08664989	Eh
Nuclear Repulsion	2655.55323907	Eh
Dispersion correction	-0.029297711	Eh

Report data

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