kasugamycin_CONF63_water

Title:	kasugamycin_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/452186
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H26N3O9
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
kasugamycin_CONF63_water
O	0.820117	-0.563181	-0.580635
O	-0.748384	-1.002889	1.082603
O	1.492652	1.892508	0.685155
O	2.793387	-2.547404	-0.664245
O	3.841186	1.047836	1.979323
O	5.454788	-1.700628	-0.826612
O	6.157869	0.779940	0.420162
O	-6.621903	2.334789	-0.470945
O	-4.724636	2.916275	-1.524496
N	-1.662361	-3.263072	-0.709706
N	-3.542833	0.684015	-0.619246
N	-5.522874	0.119987	0.458239
C	2.083175	-0.382837	0.038276
C	2.432636	1.104914	-0.011406
C	3.149549	-1.182994	-0.704841
C	3.803520	1.371324	0.603745
C	4.520714	-0.948222	-0.079810
C	4.868470	0.539990	-0.102069
C	-0.030108	-1.520392	-0.012208
C	-0.972763	-2.042889	-1.097036
C	-1.969569	-0.955027	-1.477497
C	-2.689975	-0.430971	-0.238729
C	-1.676854	0.036745	0.816237
C	-2.320406	0.405773	2.134892
C	-4.783417	0.896436	-0.285057
C	-5.380005	2.181240	-0.840981
H	2.044184	-0.707892	1.085874
H	2.485442	1.409810	-1.066042
H	3.179768	-0.827805	-1.746943
H	4.041182	2.432588	0.453175
H	4.493633	-1.300644	0.961944
H	4.900966	0.867193	-1.146572
H	0.541997	-2.350376	0.410504
H	-0.367560	-2.278347	-1.974074
H	-2.691207	-1.351072	-2.192668
H	-1.448892	-0.126284	-1.965465
H	-3.315452	-1.220372	0.182261
H	-1.163588	0.917259	0.411091
H	0.698082	1.965544	0.147722
H	3.401678	-3.033882	-1.230707
H	3.321032	1.698887	2.461671
H	6.301431	-1.667216	-0.368964
H	6.140363	0.586013	1.365206
H	-2.879880	-0.432692	2.552992
H	-1.561365	0.708692	2.856416
H	-3.001855	1.247534	2.017237
H	-2.124803	-3.138072	0.183433
H	-0.975327	-3.991978	-0.557524
H	-6.486947	0.351570	0.649131
H	-5.169850	-0.731784	0.874089
H	-7.003318	3.155972	-0.825146
H	-3.108751	1.401743	-1.192467

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	1.418059
O1	C19	1.400801
O2	C23	1.419101
O2	C19	1.407956
O3	H39	0.962034
O3	C14	1.410344
O4	C15	1.410714
O4	H40	0.963098
O5	C16	1.413605
O5	H41	0.962854
O6	H42	0.962997
O6	C17	1.412913
O7	C18	1.411684
O7	H43	0.964895
O8	H51	0.972254
O8	C26	1.304919
O9	C26	1.198740
N10	C20	1.454103
N10	H48	1.013153
N10	H47	1.013496
N11	C25	1.302249
N11	H52	1.015944
N11	C22	1.454426
N12	C25	1.304668
N12	H49	1.009706
N12	H50	1.011470
C13	C14	1.529050
C13	H27	1.097562
C13	C15	1.526312
C14	H28	1.099094
C14	C16	1.526010
C15	H29	1.101385
C15	C17	1.525082
C16	H30	1.097923
C16	C18	1.524273
C17	H31	1.100085
C17	C18	1.528465
C18	H32	1.095036
C19	H33	1.093098
C19	C20	1.529200
C20	H34	1.091287
C20	C21	1.523751
C21	C22	1.525833
C21	H36	1.093633
C21	H35	1.090451
C22	H37	1.091608
C22	C23	1.535619
C23	C24	1.513008
C23	H38	1.096763
C24	H45	1.090183
C24	H46	1.089393
C24	H44	1.091257
C25	C26	1.521739

Solvation input


CPCM Dielectric	-0.16786966Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1390.53476331	Eh
Nuclear Repulsion	2677.60215082	Eh
Electronic Energy	-4068.13691413	Eh
One Electron Energy	-7205.27565561	Eh
Two Electron Energy	3137.13874148	Eh
Potential Energy	-2775.05200601	Eh
Kinetic Energy	1384.51724270	Eh
Virial Ratio	2.00434630

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.44037	-9.40057	-8.96019
y	-5.88701	7.40356	1.51655
z	3.70231	-3.30648	0.39584
μ [Debye]			23.12082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.53476331	Eh
Dispersion correction	-0.02990801	Eh
Final Single Point Energy	-1390.56467132	Eh
CPCM Dielectric	-0.16786966	Eh
Nuclear Repulsion	2677.60215082	Eh

Report data

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