kasugamycin_CONF13_gas

Title:	kasugamycin_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/446383
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_CONF13_gas
O	0.089032	-0.717681	-0.490444
O	-0.674697	-2.097201	1.217316
O	0.239229	1.616336	0.864115
O	2.484989	-2.183412	-0.941300
O	2.874281	1.291499	1.968939
O	4.816403	-0.729460	-1.190492
O	5.059761	1.709734	0.309863
O	-3.919282	3.135821	-1.623439
O	-1.797368	2.950142	-0.918260
N	-1.707407	-3.594543	-1.417048
N	-2.440119	0.501384	0.161984
N	-4.627341	0.889873	-0.485652
C	1.346504	-0.333656	0.032015
C	1.345883	1.189386	0.080864
C	2.499504	-0.786449	-0.860837
C	2.655100	1.730594	0.651447
C	3.826375	-0.279800	-0.303366
C	3.835063	1.244500	-0.184928
C	-0.404418	-1.985993	-0.146950
C	-1.665594	-2.209301	-1.002095
C	-2.914105	-1.923758	-0.167240
C	-2.701940	-0.785640	0.825817
C	-1.549942	-1.154366	1.787652
C	-2.099050	-1.774354	3.059013
C	-3.352478	1.219388	-0.407732
C	-2.913079	2.545231	-1.015222
H	1.488488	-0.736549	1.042678
H	1.237580	1.564654	-0.947500
H	2.354614	-0.338944	-1.859782
H	2.633284	2.831607	0.602589
H	3.966772	-0.717782	0.698033
H	3.736395	1.665499	-1.192128
H	0.328775	-2.767941	-0.345763
H	-1.624754	-1.500597	-1.842622
H	-3.146996	-2.819372	0.413923
H	-3.773993	-1.750896	-0.820617
H	-3.602697	-0.642045	1.433270
H	-1.005097	-0.241067	2.056827
H	0.107891	2.556858	0.710043
H	3.299483	-2.464148	-1.372140
H	2.197649	1.652163	2.547357
H	5.671289	-0.403939	-0.892543
H	5.082459	1.551752	1.260176
H	-2.685652	-1.047754	3.621743
H	-2.727440	-2.640984	2.849052
H	-1.282394	-2.107988	3.696784
H	-2.538710	-3.790691	-1.958595
H	-0.915950	-3.818970	-2.005548
H	-5.291732	1.502653	-0.929996
H	-4.980199	0.020175	-0.119816
H	-3.647962	3.983686	-2.008504
H	-1.471964	0.854038	0.179142

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	1.414805
O1	C19	1.403601
O2	C19	1.395220
O2	C23	1.407222
O3	H39	0.962065
O3	C14	1.421426
O4	H40	0.963243
O4	C15	1.399354
O5	C16	1.405927
O5	H41	0.960457
O6	C17	1.403332
O6	H42	0.962064
O7	C18	1.400409
O7	H43	0.963622
O8	H51	0.969930
O8	C26	1.315739
O9	C26	1.190868
N10	C20	1.446662
N10	H47	1.011342
N10	H48	1.011486
N11	C22	1.471617
N11	C25	1.293254
N11	H52	1.030526
N12	C25	1.319063
N12	H49	1.007153
N12	H50	1.007333
C13	H27	1.097234
C13	C15	1.526963
C13	C14	1.523825
C14	C16	1.527259
C14	H28	1.100040
C15	C17	1.525796
C15	H29	1.104149
C16	H30	1.102312
C16	C18	1.525819
C17	C18	1.528919
C17	H31	1.101971
C18	H32	1.096096
C19	H33	1.090202
C19	C20	1.540034
C20	C21	1.528822
C20	H34	1.100189
C21	C22	1.525283
C21	H35	1.092755
C21	H36	1.093705
C22	H37	1.095893
C22	C23	1.545375
C23	C24	1.517321
C23	H38	1.097008
C24	H46	1.088573
C24	H45	1.090874
C24	H44	1.090282
C25	C26	1.523146

Total SCF energy

	Value	Units
Total Energy	-1390.40384761	Eh
Nuclear Repulsion	2816.21751508	Eh
Electronic Energy	-4206.62136269	Eh
One Electron Energy	-7482.12898045	Eh
Two Electron Energy	3275.50761776	Eh
Potential Energy	-2775.09345272	Eh
Kinetic Energy	1384.68960511	Eh
Virial Ratio	2.00412673

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.58415	0.29907	-5.28508
y	-8.91093	11.24272	2.33179
z	4.76648	-5.34818	-0.58170
μ [Debye]			14.75726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.40384761	Eh
Dispersion correction	-0.03194459	Eh
Final Single Point Energy	-1390.43579221	Eh
Nuclear Repulsion	2816.21751508	Eh

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