kasugamycin_CONF82_gas

Title:	kasugamycin_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396079
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_CONF82_gas
O	-0.844024	0.503513	-0.549298
O	0.373998	0.984556	1.354329
O	-1.809449	-0.714756	2.004870
O	-2.846279	1.224166	-2.260598
O	-4.478635	-0.491749	1.655670
O	-5.002864	-0.526361	-2.510010
O	-5.804121	-2.013500	-0.236902
O	5.338970	-2.309900	-0.138846
O	7.010195	-0.837611	-0.267078
N	1.411492	3.305196	-0.181349
N	3.594986	-0.362895	0.236665
N	5.310857	1.237441	-0.128474
C	-2.193207	0.247087	-0.213391
C	-2.298245	-0.970899	0.711941
C	-2.939699	0.035665	-1.522959
C	-3.741831	-1.433449	0.910071
C	-4.387854	-0.345772	-1.256941
C	-4.464497	-1.616270	-0.415172
C	-0.166321	1.485059	0.160435
C	0.892426	2.080378	-0.770573
C	2.035139	1.090116	-0.955404
C	2.581984	0.644110	0.403399
C	1.443532	0.043381	1.224953
C	1.871777	-0.331998	2.625943
C	4.792179	-0.014171	0.013978
C	5.838852	-1.088455	-0.149883
H	-2.630729	1.118470	0.296867
H	-1.742723	-1.793760	0.234020
H	-2.461537	-0.800845	-2.061716
H	-3.716476	-2.402031	1.431986
H	-4.867540	0.477872	-0.704687
H	-3.975763	-2.427571	-0.967327
H	-0.862889	2.273064	0.482693
H	0.393458	2.241136	-1.736216
H	2.827521	1.539382	-1.561949
H	1.684613	0.214241	-1.505555
H	2.938939	1.531699	0.949056
H	1.093805	-0.856201	0.700455
H	-1.030983	-0.137999	1.960491
H	-3.414248	1.129212	-3.030781
H	-3.952023	-0.274456	2.432264
H	-5.874830	-0.902456	-2.354760
H	-6.172763	-1.473582	0.470910
H	2.214392	0.544010	3.178911
H	1.052465	-0.788740	3.182214
H	2.686049	-1.052873	2.578864
H	0.665994	3.969458	-0.017588
H	2.046514	3.747810	-0.832390
H	6.310680	1.335602	-0.101629
H	4.772479	2.027624	0.178237
H	6.070470	-2.933384	-0.236140

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	1.413818
O1	C19	1.387961
O2	C23	1.430542
O2	C19	1.402794
O3	C14	1.405772
O3	H39	0.969859
O4	C15	1.401918
O4	H40	0.961658
O5	H41	0.963138
O5	C16	1.409112
O6	H42	0.962224
O6	C17	1.407491
O7	C18	1.408604
O7	H43	0.963538
O8	C26	1.319823
O8	H51	0.966070
O9	C26	1.203620
N10	C20	1.454920
N10	H48	1.011442
N10	H47	1.011844
N11	C25	1.266676
N11	C22	1.438065
N12	H50	1.004147
N12	H49	1.004989
N12	C25	1.362297
C13	H27	1.100499
C13	C15	1.522143
C13	C14	1.533220
C14	H28	1.101868
C14	C16	1.528774
C15	C17	1.520991
C15	H29	1.103923
C16	H30	1.100540
C16	C18	1.520506
C17	H31	1.101577
C17	C18	1.525980
C18	H32	1.096333
C19	H33	1.100004
C19	C20	1.530401
C20	C21	1.523343
C20	H34	1.098762
C21	H35	1.094352
C21	C22	1.531113
C21	H36	1.092104
C22	H37	1.101350
C22	C23	1.527056
C23	C24	1.512308
C23	H38	1.098478
C24	H44	1.091123
C24	H46	1.088539
C24	H45	1.090561
C25	C26	1.508795

Total SCF energy

	Value	Units
Total Energy	-1390.01470356	Eh
Nuclear Repulsion	2661.00349062	Eh
Electronic Energy	-4051.01819418	Eh
One Electron Energy	-7195.78871885	Eh
Two Electron Energy	3144.77052467	Eh
Potential Energy	-2774.36384017	Eh
Kinetic Energy	1384.34913661	Eh
Virial Ratio	2.00409259
Dispersion correction	-0.028879777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.68340	6.24837	0.56496
y	6.13242	-5.30668	0.82574
z	3.01696	-3.07942	-0.06246
μ [Debye]			2.54805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.01470356	Eh
Final Single Point Energy	-1390.04358334
Nuclear Repulsion	2661.00349062	Eh
Dispersion correction	-0.028879777	Eh

Report data

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