kasugamycin_CONF312_water

Title:	kasugamycin_CONF312_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396065
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_CONF312_water
O	-0.847696	0.635458	-0.924482
O	0.256137	1.385525	0.998634
O	-0.908599	-2.095112	-0.411128
O	-3.261057	2.196782	-0.391538
O	-3.178648	-2.107313	1.244591
O	-5.696880	0.766043	-0.635913
O	-5.683666	-1.986912	-0.037942
O	5.026174	-2.448806	0.600458
O	6.796883	-1.197810	0.066527
N	1.549296	3.397887	-0.870147
N	3.417324	-0.379500	0.373357
N	5.284228	1.025021	-0.034258
C	-1.998016	0.096090	-0.298743
C	-2.078299	-1.375490	-0.726615
C	-3.271083	0.825785	-0.735024
C	-3.318194	-2.058431	-0.161044
C	-4.517510	0.145144	-0.166502
C	-4.573970	-1.313845	-0.593037
C	-0.173474	1.699570	-0.298414
C	0.999523	2.091273	-1.200539
C	2.078663	1.017400	-1.133961
C	2.490628	0.725090	0.312993
C	1.247420	0.364816	1.124994
C	1.530638	0.218656	2.603381
C	4.658390	-0.149091	0.194564
C	5.613369	-1.314864	0.278533
H	-1.907159	0.155050	0.794417
H	-2.160533	-1.404928	-1.818381
H	-3.327313	0.797244	-1.829589
H	-3.362887	-3.073912	-0.577096
H	-4.470505	0.194543	0.931594
H	-4.610788	-1.347286	-1.692701
H	-0.836926	2.559348	-0.168196
H	0.624666	2.150139	-2.224744
H	2.940346	1.335465	-1.724338
H	1.712557	0.092222	-1.585641
H	2.923640	1.633027	0.761269
H	0.856992	-0.584935	0.742805
H	-0.825056	-2.138427	0.548800
H	-3.162154	2.270556	0.566112
H	-3.879510	-2.661604	1.603484
H	-5.743616	1.650269	-0.257916
H	-6.481470	-1.502935	-0.277495
H	2.243787	-0.585666	2.775211
H	1.948861	1.136424	3.021615
H	0.621862	-0.027080	3.154499
H	1.801766	3.429488	0.110699
H	0.824413	4.096660	-0.984481
H	6.263554	1.029587	-0.262801
H	4.759425	1.843240	-0.292180
H	5.683611	-3.162238	0.628534

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	1.416229
O1	C19	1.406723
O2	C23	1.428445
O2	C19	1.401971
O3	C14	1.409108
O3	H39	0.964530
O4	C15	1.413406
O4	H40	0.965566
O5	C16	1.413390
O5	H41	0.962938
O6	H42	0.962768
O6	C17	1.413073
O7	H43	0.963385
O7	C18	1.411586
O8	H51	0.970565
O8	C26	1.316912
O9	C26	1.208037
N10	H48	1.013317
N10	C20	1.455558
N10	H47	1.013311
N11	C22	1.443097
N11	C25	1.274873
N12	H50	1.005696
N12	H49	1.005650
N12	C25	1.350027
C13	C15	1.530848
C13	H27	1.098513
C13	C14	1.534623
C14	H28	1.095254
C14	C16	1.524342
C15	H29	1.096380
C15	C17	1.529729
C16	H30	1.098316
C16	C18	1.522498
C17	H31	1.100211
C17	C18	1.521108
C18	H32	1.100788
C19	H33	1.093775
C19	C20	1.530746
C20	H34	1.092236
C20	C21	1.523870
C21	C22	1.532591
C21	H35	1.091883
C21	H36	1.092704
C22	H37	1.101272
C22	C23	1.527975
C23	C24	1.512350
C23	H38	1.095687
C24	H44	1.088596
C24	H46	1.090867
C24	H45	1.091846
C25	C26	1.509325

Solvation input


CPCM Dielectric	-0.08653829Eh
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	-1390.06750923	Eh
Nuclear Repulsion	2671.11580076	Eh
Electronic Energy	-4061.18330999	Eh
One Electron Energy	-7217.12647347	Eh
Two Electron Energy	3155.94316348	Eh
Potential Energy	-2774.22415595	Eh
Kinetic Energy	1384.15664672	Eh
Virial Ratio	2.00427037
Dispersion correction	-0.029349599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.16508	6.21940	-0.94568
y	7.43258	-6.42568	1.00689
z	2.25938	-1.34289	0.91649
μ [Debye]			4.21365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.06750923	Eh
Final Single Point Energy	-1390.09685883
CPCM Dielectric	-0.08653829	Eh
Nuclear Repulsion	2671.11580076	Eh
Dispersion correction	-0.029349599	Eh

Report data

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