kasugamycin_CONF22_water

Title:	kasugamycin_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/446412
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H26N3O9
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
kasugamycin_CONF22_water
O	0.758907	-0.918909	-0.327259
O	-0.860231	-0.902944	1.337077
O	1.460736	0.540269	2.200151
O	2.896059	-2.057418	-1.581277
O	4.151732	-0.084527	2.271119
O	5.204058	-0.453113	-1.789099
O	5.849372	1.236249	0.426861
O	-6.194220	2.709473	-1.300395
O	-4.142593	2.873048	-2.201047
N	-1.955039	-3.366101	0.014202
N	-3.367734	0.710828	-0.821024
N	-5.506567	0.568854	0.081952
C	2.067415	-0.753741	0.205361
C	2.184665	0.557232	0.988193
C	3.008884	-0.779396	-0.992944
C	3.631592	0.867590	1.364469
C	4.446902	-0.471497	-0.595786
C	4.518375	0.872008	0.128828
C	-0.161810	-1.683084	0.384577
C	-1.138447	-2.330766	-0.596949
C	-2.006404	-1.253836	-1.235000
C	-2.691540	-0.401440	-0.170658
C	-1.667995	0.158584	0.827373
C	-2.307802	0.832341	2.020458
C	-4.596841	1.115728	-0.675271
C	-4.954757	2.348722	-1.492034
H	2.310084	-1.594464	0.869955
H	1.833301	1.367905	0.332194
H	2.682894	0.001290	-1.698261
H	3.653686	1.872102	1.809488
H	4.808610	-1.267058	0.071216
H	4.140445	1.647557	-0.545940
H	0.346181	-2.455110	0.974656
H	-0.544581	-2.803418	-1.381200
H	-2.753559	-1.717066	-1.879778
H	-1.389571	-0.607142	-1.864751
H	-3.429002	-0.999393	0.368110
H	-1.039010	0.883953	0.294894
H	0.603673	0.107649	2.070681
H	3.420550	-2.061499	-2.389092
H	3.614653	-0.057842	3.070513
H	6.135909	-0.393016	-1.552240
H	6.194919	0.618352	1.082087
H	-1.543461	1.220852	2.694295
H	-2.919955	1.678125	1.709845
H	-2.939426	0.138094	2.576262
H	-2.414521	-3.011025	0.844942
H	-1.351240	-4.113326	0.335609
H	-5.322594	-0.242755	0.656683
H	-6.442576	0.946997	0.114046
H	-6.422816	3.504340	-1.813095
H	-2.795072	1.269200	-1.447850

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	1.422377
O1	C19	1.392262
O2	C23	1.427978
O2	C19	1.415509
O3	H39	0.968752
O3	C14	1.411808
O4	C15	1.411455
O4	H40	0.963158
O5	H41	0.963430
O5	C16	1.413891
O6	C17	1.413372
O6	H42	0.963359
O7	H43	0.964635
O7	C18	1.411754
O8	H51	0.973104
O8	C26	1.305042
O9	C26	1.198844
N10	H48	1.013026
N10	C20	1.453357
N10	H47	1.013574
N11	C25	1.302264
N11	H52	1.016185
N11	C22	1.455113
N12	C25	1.303863
N12	H50	1.010017
N12	H49	1.011371
C13	H27	1.098812
C13	C15	1.524125
C13	C14	1.531412
C14	H28	1.100446
C14	C16	1.526926
C15	C17	1.523296
C15	H29	1.101459
C16	H30	1.098897
C16	C18	1.520925
C17	H31	1.099382
C17	C18	1.528129
C18	H32	1.095271
C19	H33	1.096482
C19	C20	1.528629
C20	H34	1.091387
C20	C21	1.523232
C21	C22	1.526045
C21	H35	1.090212
C21	H36	1.093290
C22	H37	1.091636
C22	C23	1.535362
C23	C24	1.512201
C23	H38	1.097869
C24	H44	1.090511
C24	H45	1.089294
C24	H46	1.090801
C25	C26	1.521670

Solvation input


CPCM Dielectric	-0.16731956Eh
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	-1390.53659244	Eh
Nuclear Repulsion	2686.91857520	Eh
Electronic Energy	-4077.45516763	Eh
One Electron Energy	-7223.17429426	Eh
Two Electron Energy	3145.71912663	Eh
Potential Energy	-2775.04132763	Eh
Kinetic Energy	1384.50473520	Eh
Virial Ratio	2.00435669

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.17772	-7.95164	-9.12936
y	-5.70236	7.10930	1.40693
z	6.13785	-5.89407	0.24378
μ [Debye]			23.48711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.53659244	Eh
Dispersion correction	-0.03010929	Eh
Final Single Point Energy	-1390.56670173	Eh
CPCM Dielectric	-0.16731956	Eh
Nuclear Repulsion	2686.9185752	Eh

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