kasugamycin_CONF51_octanol

Title:	kasugamycin_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396071
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_CONF51_octanol
O	-0.807772	0.395898	-0.780308
O	0.317287	1.282706	1.058540
O	-1.162077	-2.094376	0.508722
O	-3.089545	2.034375	-1.080901
O	-3.685336	-1.589768	1.651186
O	-5.542857	0.742321	-1.372123
O	-5.912666	-1.762937	-0.025004
O	5.180330	-2.371312	0.574334
O	6.928519	-1.082152	0.062064
N	1.431833	3.291216	-0.916776
N	3.537771	-0.333414	0.382525
N	5.337275	1.065548	-0.263150
C	-2.070158	0.045031	-0.241817
C	-2.172075	-1.482264	-0.256985
C	-3.202200	0.630564	-1.081756
C	-3.511119	-1.954468	0.296599
C	-4.554741	0.187116	-0.531459
C	-4.655628	-1.338305	-0.497900
C	-0.172914	1.521100	-0.232072
C	0.943532	1.948341	-1.189281
C	2.087464	0.940796	-1.130987
C	2.568065	0.730152	0.309043
C	1.378450	0.341709	1.187656
C	1.730671	0.278729	2.657228
C	4.759837	-0.090783	0.128015
C	5.745339	-1.229899	0.243838
H	-2.158831	0.400094	0.792997
H	-2.116766	-1.815295	-1.304207
H	-3.102295	0.240390	-2.107982
H	-3.561064	-3.046112	0.183816
H	-4.657510	0.580466	0.491480
H	-4.580310	-1.706258	-1.526996
H	-0.883506	2.343151	-0.106344
H	0.529794	1.955014	-2.200860
H	2.905144	1.291930	-1.763937
H	1.763649	-0.021956	-1.535484
H	2.976508	1.677629	0.697618
H	1.048244	-0.652344	0.866417
H	-0.326326	-2.007045	0.040178
H	-3.767215	2.389820	-1.665992
H	-3.091944	-2.119101	2.194049
H	-6.404475	0.592932	-0.969409
H	-5.952321	-1.592289	0.923715
H	2.088302	1.243631	3.023541
H	0.867543	-0.016269	3.255900
H	2.515265	-0.458049	2.825370
H	1.669051	3.392077	0.062944
H	0.692642	3.961344	-1.091430
H	6.339772	1.145660	-0.274892
H	4.813496	1.924285	-0.275963
H	5.856731	-3.063252	0.642297

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	1.416580
O1	C19	1.403455
O2	C23	1.424154
O2	C19	1.401003
O3	C14	1.407510
O3	H39	0.962102
O4	C15	1.408324
O4	H40	0.963280
O5	C16	1.413600
O5	H41	0.962812
O6	H42	0.962747
O6	C17	1.411149
O7	C18	1.408576
O7	H43	0.964760
O8	H51	0.970009
O8	C26	1.315784
O9	C26	1.206145
N10	H48	1.012906
N10	C20	1.454651
N10	H47	1.013063
N11	C22	1.441146
N11	C25	1.271649
N12	H50	1.005951
N12	H49	1.005761
N12	C25	1.350387
C13	H27	1.097621
C13	C15	1.526390
C13	C14	1.530767
C14	H28	1.100292
C14	C16	1.523965
C15	H29	1.102432
C15	C17	1.526054
C16	H30	1.098591
C16	C18	1.523413
C17	H31	1.100768
C17	C18	1.529122
C18	H32	1.095491
C19	H33	1.093854
C19	C20	1.531416
C20	H34	1.092939
C20	C21	1.525492
C21	C22	1.532656
C21	H35	1.092026
C21	H36	1.093328
C22	H37	1.102510
C22	C23	1.529063
C23	C24	1.512504
C23	H38	1.095615
C24	H46	1.089358
C24	H45	1.091065
C24	H44	1.092301
C25	C26	1.510700

Solvation input


CPCM Dielectric	-0.06578778Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1390.06229105	Eh
Nuclear Repulsion	2660.72192540	Eh
Electronic Energy	-4050.78421645	Eh
One Electron Energy	-7196.27422212	Eh
Two Electron Energy	3145.49000566	Eh
Potential Energy	-2774.25567235	Eh
Kinetic Energy	1384.19338130	Eh
Virial Ratio	2.00423995
Dispersion correction	-0.029037515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.18329	6.30923	0.12594
y	6.29404	-6.18250	0.11154
z	1.38984	-1.32573	0.06411
μ [Debye]			0.45762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.06229105	Eh
Final Single Point Energy	-1390.09132856
CPCM Dielectric	-0.06578778	Eh
Nuclear Repulsion	2660.7219254	Eh
Dispersion correction	-0.029037515	Eh

Report data

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