kasugamycin_CONF596_octanol

Title:	kasugamycin_CONF596_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/271132
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H25N3O9
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

51
kasugamycin_CONF596_octanol
O	-0.822852	0.456292	-0.770136
O	0.307608	1.265040	1.099647
O	-1.092702	-2.083790	0.410350
O	-3.130586	2.071478	-0.963976
O	-3.595794	-1.686792	1.577067
O	-5.638103	0.774915	-1.216846
O	-5.843708	-1.854870	-0.087427
O	5.175167	-2.369767	0.536990
O	6.919831	-1.064303	0.054184
N	1.439424	3.335035	-0.803613
N	3.523894	-0.338490	0.373315
N	5.324939	1.090535	-0.200209
C	-2.069523	0.067269	-0.226146
C	-2.145873	-1.464667	-0.282977
C	-3.215351	0.668728	-1.037864
C	-3.498414	-1.980488	0.200427
C	-4.564528	0.171056	-0.520464
C	-4.632312	-1.349541	-0.597049
C	-0.180905	1.554859	-0.180350
C	0.939176	2.006231	-1.122596
C	2.075096	0.988082	-1.099586
C	2.552186	0.724937	0.332866
C	1.358080	0.304691	1.190241
C	1.704754	0.179369	2.657288
C	4.748069	-0.081254	0.144968
C	5.737230	-1.219512	0.234117
H	-2.157041	0.398320	0.817648
H	-2.034065	-1.768133	-1.329671
H	-3.101085	0.332789	-2.083400
H	-3.523192	-3.067057	0.035040
H	-4.683498	0.487269	0.520925
H	-4.499725	-1.645946	-1.651197
H	-0.884159	2.378814	-0.023736
H	0.525901	2.052691	-2.133364
H	2.895811	1.353751	-1.720459
H	1.742926	0.042343	-1.535747
H	2.958606	1.657613	0.757990
H	1.014097	-0.668559	0.822381
H	-1.188938	-1.895309	1.351453
H	-3.892606	2.443383	-1.422555
H	-4.403615	-2.082673	1.921027
H	-5.593128	0.517428	-2.146742
H	-6.569496	-1.340863	-0.458960
H	2.476197	-0.576233	2.800813
H	2.075676	1.123500	3.062717
H	0.834390	-0.124138	3.241536
H	1.691327	3.394858	0.175904
H	0.701101	4.015375	-0.938697
H	6.326405	1.181442	-0.174622
H	4.797034	1.946838	-0.181397
H	5.852829	-3.061937	0.586342

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	1.414727
O1	C19	1.402424
O2	C23	1.426173
O2	C19	1.400369
O3	C14	1.404701
O3	H39	0.964604
O4	C15	1.407250
O4	H40	0.963993
O5	C16	1.410985
O5	H41	0.963123
O6	C17	1.414976
O6	H42	0.965934
O7	C18	1.408031
O7	H43	0.963851
O8	C26	1.315573
O8	H51	0.969928
O9	C26	1.206238
N10	C20	1.455238
N10	H47	1.013157
N10	H48	1.013031
N11	C22	1.441086
N11	C25	1.271581
N12	C25	1.350931
N12	H50	1.006127
N12	H49	1.005909
C13	C14	1.534890
C13	C15	1.527600
C13	H27	1.098526
C14	C16	1.526145
C14	H28	1.095519
C15	C17	1.528286
C15	H29	1.104109
C16	C18	1.523085
C16	H30	1.099363
C17	C18	1.524033
C17	H31	1.094822
C18	H32	1.103025
C19	C20	1.531713
C19	H33	1.094530
C20	C21	1.525605
C20	H34	1.092981
C21	C22	1.532573
C21	H36	1.093159
C21	H35	1.092140
C22	C23	1.528917
C22	H37	1.102630
C23	C24	1.512652
C23	H38	1.095838
C24	H45	1.092401
C24	H46	1.091328
C24	H44	1.089338
C25	C26	1.510635

Solvation input


CPCM Dielectric	-0.07267918Eh
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	-1390.06160461	Eh
Nuclear Repulsion	2661.02553530	Eh
Electronic Energy	-4051.08713991	Eh
One Electron Energy	-7197.48427140	Eh
Two Electron Energy	3146.39713149	Eh
Potential Energy	-2774.24894411	Eh
Kinetic Energy	1384.18733950	Eh
Virial Ratio	2.00424384
Dispersion correction	-0.029031322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.00923	6.36347	-1.64576
y	6.65159	-6.16245	0.48915
z	0.40477	-1.35076	-0.94599
μ [Debye]			4.98263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.06160461	Eh
CPCM Dielectric	-0.07267918	Eh
Nuclear Repulsion	2661.0255353	Eh
Dispersion correction	-0.029031322	Eh

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