kasugamycin_CONF36_gas

Title:	kasugamycin_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/446387
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H26N3O9
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
kasugamycin_CONF36_gas
O	0.739355	-0.152773	0.278625
O	-1.033684	-0.830377	1.556134
O	2.158433	0.916400	2.493376
O	2.209658	-1.734806	-1.498821
O	4.507293	-0.535105	2.237950
O	4.866906	-1.029554	-1.921379
O	6.307362	0.146920	0.241794
O	-6.795425	1.671069	-1.685036
O	-5.427307	3.075219	-0.575919
N	-1.879874	-2.582828	-0.664659
N	-3.719077	1.043937	-0.131572
N	-5.099298	-0.353301	-1.343144
C	2.122259	-0.424456	0.471340
C	2.725456	0.760490	1.219985
C	2.811771	-0.634166	-0.865241
C	4.227307	0.576541	1.420431
C	4.301686	-0.855905	-0.647806
C	4.926201	0.330553	0.088196
C	-0.172720	-1.174376	0.491491
C	-0.977509	-1.437193	-0.785215
C	-1.810543	-0.195003	-1.088690
C	-2.714955	0.019686	0.120084
C	-1.866028	0.296289	1.365323
C	-2.682898	0.469929	2.629050
C	-4.793953	0.813601	-0.824248
C	-5.718796	2.006622	-1.012716
H	2.243602	-1.327464	1.084317
H	2.578431	1.664007	0.605758
H	2.687113	0.278358	-1.472604
H	4.630489	1.499147	1.861596
H	4.430032	-1.762633	-0.035209
H	4.803584	1.224316	-0.534502
H	0.324006	-2.095392	0.816677
H	-0.263128	-1.606130	-1.590453
H	-2.380267	-0.360333	-2.005717
H	-1.178794	0.680920	-1.252348
H	-3.261966	-0.906732	0.327732
H	-1.263343	1.200487	1.191605
H	1.202603	0.852313	2.419703
H	2.766558	-1.980763	-2.245384
H	4.146607	-0.371495	3.114091
H	5.823198	-1.081339	-1.825103
H	6.449153	-0.441276	0.991976
H	-3.328731	-0.390303	2.807825
H	-2.025563	0.577971	3.490428
H	-3.305678	1.364155	2.589452
H	-1.929976	-2.928238	0.284953
H	-1.562737	-3.352191	-1.236019
H	-5.963282	-0.477584	-1.847511
H	-4.477115	-1.151993	-1.283155
H	-7.388493	2.429538	-1.805699
H	-3.577847	1.999557	0.178360

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	1.422454
O1	C19	1.385953
O2	C23	1.413712
O2	C19	1.411757
O3	C14	1.402622
O3	H39	0.960805
O4	C15	1.405479
O4	H40	0.963322
O5	H41	0.961502
O5	C16	1.408008
O6	C17	1.404142
O6	H42	0.962520
O7	C18	1.401756
O7	H43	0.963770
O8	C26	1.312913
O8	H51	0.970342
O9	C26	1.190654
N10	C20	1.463310
N10	H47	1.011722
N10	H48	1.009429
N11	H52	1.014502
N11	C25	1.299313
N11	C22	1.456256
N12	H49	1.008117
N12	H50	1.014209
N12	C25	1.313069
C13	C14	1.525914
C13	H27	1.098129
C13	C15	1.518504
C14	C16	1.526294
C14	H28	1.102377
C15	C17	1.521937
C15	H29	1.103236
C16	H30	1.099265
C16	C18	1.524406
C17	H31	1.101773
C17	C18	1.529510
C18	H32	1.096175
C19	H33	1.095789
C19	C20	1.531906
C20	H34	1.089628
C20	C21	1.526132
C21	H35	1.092180
C21	C22	1.524856
C21	H36	1.092306
C22	C23	1.532255
C22	H37	1.095714
C23	C24	1.514739
C23	H38	1.100446
C24	H45	1.088914
C24	H46	1.090442
C24	H44	1.090440
C25	C26	1.521234

Total SCF energy

	Value	Units
Total Energy	-1390.40648914	Eh
Nuclear Repulsion	2673.44206913	Eh
Electronic Energy	-4063.84855827	Eh
One Electron Energy	-7196.95606917	Eh
Two Electron Energy	3133.10751089	Eh
Potential Energy	-2775.10304724	Eh
Kinetic Energy	1384.69655811	Eh
Virial Ratio	2.00412360

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.80876	-8.50339	-6.69463
y	-5.92549	6.15780	0.23232
z	2.81761	-4.10642	-1.28881
μ [Debye]			17.33892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.40648914	Eh
Dispersion correction	-0.02970389	Eh
Final Single Point Energy	-1390.43619303	Eh
Nuclear Repulsion	2673.44206913	Eh

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