kasugamycin_CONF602_water

Title:	kasugamycin_CONF602_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396059
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_CONF602_water
O	-0.825590	0.437801	-0.757534
O	0.316504	1.225919	1.116565
O	-1.122504	-2.082029	0.443902
O	-3.117044	2.073389	-0.995752
O	-3.634652	-1.641571	1.606481
O	-5.635911	0.787106	-1.258648
O	-5.879241	-1.817404	-0.088864
O	5.266753	-2.338504	0.492880
O	6.960824	-0.975167	-0.012892
N	1.433929	3.322311	-0.774447
N	3.544205	-0.356162	0.355528
N	5.316896	1.154562	-0.089950
C	-2.083250	0.067329	-0.220416
C	-2.175416	-1.463178	-0.257946
C	-3.215524	0.667455	-1.050325
C	-3.532065	-1.958748	0.233069
C	-4.574511	0.190631	-0.537044
C	-4.651761	-1.331430	-0.586978
C	-0.176526	1.531954	-0.161166
C	0.939493	1.992789	-1.101042
C	2.075072	0.976650	-1.087789
C	2.557684	0.697036	0.339642
C	1.367243	0.261572	1.192975
C	1.711362	0.118443	2.658979
C	4.764836	-0.055524	0.143119
C	5.786060	-1.165857	0.194667
H	-2.174930	0.413771	0.817676
H	-2.069431	-1.782295	-1.300028
H	-3.097403	0.316846	-2.089193
H	-3.565720	-3.046817	0.087566
H	-4.701233	0.527524	0.496711
H	-4.506971	-1.645493	-1.633442
H	-0.878757	2.353681	0.007282
H	0.522896	2.043477	-2.109252
H	2.894476	1.345403	-1.708292
H	1.740462	0.036798	-1.533926
H	2.957004	1.624495	0.779064
H	1.017580	-0.704599	0.813650
H	-1.200661	-1.853332	1.377972
H	-3.810851	2.441603	-1.553859
H	-4.413927	-2.079401	1.964595
H	-5.573803	0.512730	-2.182914
H	-6.590236	-1.325296	-0.514799
H	0.836819	-0.179838	3.238909
H	2.472060	-0.647516	2.798799
H	2.093887	1.054281	3.071549
H	1.711480	3.358617	0.199476
H	0.672727	3.985285	-0.863036
H	6.287651	1.216331	-0.345159
H	4.739501	1.943152	-0.327218
H	5.965042	-3.012332	0.511472

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	1.416846
O1	C19	1.405030
O2	C23	1.428235
O2	C19	1.403329
O3	H39	0.964830
O3	C14	1.408613
O4	C15	1.410435
O4	H40	0.963552
O5	C16	1.413289
O5	H41	0.962918
O6	H42	0.966130
O6	C17	1.415297
O7	C18	1.411026
O7	H43	0.963901
O8	H51	0.970565
O8	C26	1.316705
O9	C26	1.208103
N10	H48	1.013317
N10	C20	1.455596
N10	H47	1.013350
N11	C22	1.443157
N11	C25	1.274928
N12	H49	1.005640
N12	H50	1.005761
N12	C25	1.350333
C13	H27	1.098209
C13	C15	1.526743
C13	C14	1.533739
C14	H28	1.094990
C14	C16	1.525510
C15	H29	1.102781
C15	C17	1.528942
C16	H30	1.098270
C16	C18	1.523064
C17	H31	1.094625
C17	C18	1.524838
C18	H32	1.102128
C19	H33	1.093955
C19	C20	1.530109
C20	H34	1.092067
C20	C21	1.523894
C21	C22	1.532533
C21	H35	1.091982
C21	H36	1.092851
C22	H37	1.101239
C22	C23	1.528056
C23	C24	1.512637
C23	H38	1.095280
C24	H45	1.088533
C24	H44	1.090924
C24	H46	1.091940
C25	C26	1.509435

Solvation input


CPCM Dielectric	-0.08963547Eh
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	-1390.06842826	Eh
Nuclear Repulsion	2658.50612859	Eh
Electronic Energy	-4048.57455685	Eh
One Electron Energy	-7192.58049361	Eh
Two Electron Energy	3144.00593676	Eh
Potential Energy	-2774.22334444	Eh
Kinetic Energy	1384.15491618	Eh
Virial Ratio	2.00427229
Dispersion correction	-0.029046701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.08304	6.46295	-1.62010
y	6.32085	-5.91943	0.40143
z	0.08780	-1.54722	-1.45941
μ [Debye]			5.63554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.06842826	Eh
Final Single Point Energy	-1390.09747496
CPCM Dielectric	-0.08963547	Eh
Nuclear Repulsion	2658.50612859	Eh
Dispersion correction	-0.029046701	Eh

Report data

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