kasugamycin_CONF43_octanol

Title:	kasugamycin_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396073
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_CONF43_octanol
O	-0.832254	0.519921	-0.847671
O	0.278698	1.356642	1.032262
O	-1.022491	-2.146792	0.002347
O	-3.181632	2.127294	-0.611130
O	-3.434336	-1.947957	1.443511
O	-5.618062	0.813457	-0.921968
O	-5.807435	-1.900979	-0.028860
O	5.083445	-2.397752	0.590734
O	6.856525	-1.131656	0.106434
N	1.486944	3.348971	-0.904551
N	3.473761	-0.331827	0.394136
N	5.303451	1.040248	-0.225134
C	-2.036635	0.060026	-0.261017
C	-2.112609	-1.443991	-0.542051
C	-3.258402	0.745235	-0.869748
C	-3.381432	-2.058820	0.037958
C	-4.541581	0.154150	-0.291118
C	-4.607531	-1.353853	-0.526784
C	-0.181827	1.620190	-0.263168
C	0.961502	2.023635	-1.198382
C	2.071914	0.980928	-1.132034
C	2.527705	0.752907	0.312720
C	1.319624	0.394567	1.179846
C	1.658105	0.345212	2.653501
C	4.702995	-0.107946	0.154901
C	5.669724	-1.262893	0.276237
H	-2.027249	0.224589	0.823821
H	-2.154440	-1.581805	-1.633277
H	-3.250820	0.557554	-1.955761
H	-3.418691	-3.113737	-0.268497
H	-4.552805	0.352161	0.791931
H	-4.621759	-1.530553	-1.607782
H	-0.871641	2.459459	-0.142342
H	0.564915	2.054837	-2.216350
H	2.907948	1.307314	-1.754196
H	1.723411	0.030078	-1.544125
H	2.954145	1.688971	0.709068
H	0.967660	-0.595839	0.869692
H	-0.223039	-1.892336	-0.470275
H	-3.918584	2.560317	-1.055322
H	-2.740400	-2.494605	1.827592
H	-6.437962	0.513878	-0.513780
H	-5.767867	-1.888208	0.935134
H	2.036219	1.307081	3.007368
H	0.783032	0.081444	3.249519
H	2.423004	-0.407526	2.840915
H	1.716970	3.431655	0.078703
H	0.768461	4.042107	-1.076380
H	6.306954	1.109155	-0.215632
H	4.796533	1.909354	-0.230922
H	5.748042	-3.100931	0.660499

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	1.416404
O1	C19	1.405450
O2	C23	1.425095
O2	C19	1.399886
O3	C14	1.406647
O3	H39	0.962935
O4	H40	0.963283
O4	C15	1.408142
O5	C16	1.410911
O5	H41	0.963270
O6	H42	0.963639
O6	C17	1.411194
O7	H43	0.964890
O7	C18	1.409626
O8	H51	0.970060
O8	C26	1.315499
O9	C26	1.206048
N10	H48	1.013006
N10	C20	1.455658
N10	H47	1.013182
N11	C22	1.441630
N11	C25	1.272153
N12	H50	1.006153
N12	H49	1.005911
N12	C25	1.350305
C13	H27	1.097289
C13	C15	1.527344
C13	C14	1.531933
C14	H28	1.100689
C14	C16	1.524578
C15	H29	1.102137
C15	C17	1.526677
C16	H30	1.099160
C16	C18	1.522902
C17	H31	1.101058
C17	C18	1.527731
C18	H32	1.095437
C19	H33	1.093076
C19	C20	1.531207
C20	H34	1.092938
C20	C21	1.524682
C21	C22	1.532010
C21	H35	1.092047
C21	H36	1.093338
C22	H37	1.102342
C22	C23	1.529632
C23	C24	1.512833
C23	H38	1.095892
C24	H46	1.089408
C24	H45	1.091130
C24	H44	1.092421
C25	C26	1.511023

Solvation input


CPCM Dielectric	-0.06482273Eh
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	-1390.06199871	Eh
Nuclear Repulsion	2666.09937900	Eh
Electronic Energy	-4056.16137772	Eh
One Electron Energy	-7206.89233103	Eh
Two Electron Energy	3150.73095331	Eh
Potential Energy	-2774.24745933	Eh
Kinetic Energy	1384.18546061	Eh
Virial Ratio	2.00424548
Dispersion correction	-0.029129946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.96147	6.18695	0.22547
y	6.61792	-6.43600	0.18192
z	1.20814	-1.23512	-0.02698
μ [Debye]			0.73957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.06199871	Eh
Final Single Point Energy	-1390.09112866
CPCM Dielectric	-0.06482273	Eh
Nuclear Repulsion	2666.099379	Eh
Dispersion correction	-0.029129946	Eh

Report data

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