kasugamycin_CONF82_octanol

Title:	kasugamycin_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396068
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_CONF82_octanol
O	-0.847402	0.506655	-0.529257
O	0.380568	0.988521	1.372741
O	-1.774212	-0.739136	2.015179
O	-2.837098	1.196555	-2.252837
O	-4.492532	-0.412744	1.632661
O	-4.941829	-0.651600	-2.549748
O	-5.786376	-2.071641	-0.218211
O	5.287014	-2.327744	-0.157325
O	6.986953	-0.897535	-0.375213
N	1.364808	3.337393	-0.100226
N	3.589618	-0.356316	0.201602
N	5.330673	1.213696	-0.156499
C	-2.198907	0.237950	-0.193736
C	-2.305111	-0.977030	0.731380
C	-2.929234	0.003469	-1.510611
C	-3.757123	-1.400404	0.942693
C	-4.379044	-0.402500	-1.279683
C	-4.453902	-1.641305	-0.388150
C	-0.177702	1.497006	0.186280
C	0.876877	2.119649	-0.727716
C	2.030576	1.146943	-0.935225
C	2.591177	0.663996	0.404876
C	1.459077	0.056259	1.232222
C	1.889551	-0.316048	2.633039
C	4.795104	-0.021656	-0.025801
C	5.813400	-1.123455	-0.210374
H	-2.641284	1.111105	0.307109
H	-1.782732	-1.813558	0.241890
H	-2.426646	-0.823506	-2.038632
H	-3.754058	-2.344346	1.507549
H	-4.901514	0.431615	-0.787433
H	-3.934171	-2.462257	-0.894731
H	-0.884147	2.268777	0.519412
H	0.389970	2.303481	-1.695405
H	2.812017	1.626702	-1.531316
H	1.688066	0.283479	-1.511478
H	2.978583	1.528856	0.963294
H	1.107951	-0.844869	0.711369
H	-1.008806	-0.144516	1.957943
H	-3.237741	1.047530	-3.116007
H	-4.054749	-0.243625	2.474271
H	-5.877923	-0.849589	-2.432013
H	-6.237259	-1.441841	0.356332
H	2.237145	0.558201	3.187193
H	1.069843	-0.771853	3.190893
H	2.703017	-1.039639	2.597632
H	0.620123	4.023159	-0.055679
H	2.083689	3.746098	-0.684779
H	6.330977	1.321161	-0.136587
H	4.797759	2.025182	0.107817
H	5.981627	-2.995876	-0.269727

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	1.418218
O1	C19	1.393301
O2	C23	1.432494
O2	C19	1.406383
O3	C14	1.409463
O3	H39	0.970925
O4	C15	1.408134
O4	H40	0.963216
O5	H41	0.963620
O5	C16	1.411508
O6	H42	0.964019
O6	C17	1.411327
O7	C18	1.410516
O7	H43	0.964387
O8	C26	1.315374
O8	H51	0.970320
O9	C26	1.206416
N10	H47	1.013319
N10	H48	1.012685
N10	C20	1.454208
N11	C25	1.271576
N11	C22	1.441957
N12	H49	1.006257
N12	H50	1.006166
N12	C25	1.352779
C13	H27	1.099519
C13	C15	1.523981
C13	C14	1.530783
C14	H28	1.101027
C14	C16	1.527167
C15	C17	1.523183
C15	H29	1.102401
C16	H30	1.100045
C16	C18	1.521406
C17	H31	1.100469
C17	C18	1.528094
C18	H32	1.095768
C19	H33	1.098031
C19	C20	1.528139
C20	H34	1.098770
C20	C21	1.523233
C21	H35	1.093683
C21	C22	1.530811
C21	H36	1.093138
C22	H37	1.099953
C22	C23	1.528233
C23	C24	1.512021
C23	H38	1.098458
C24	H44	1.091888
C24	H46	1.089295
C24	H45	1.091275
C25	C26	1.511607

Solvation input


CPCM Dielectric	-0.06572680Eh
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	-1390.06419621	Eh
Nuclear Repulsion	2657.60733617	Eh
Electronic Energy	-4047.67153238	Eh
One Electron Energy	-7189.95815095	Eh
Two Electron Energy	3142.28661857	Eh
Potential Energy	-2774.25432095	Eh
Kinetic Energy	1384.19012474	Eh
Virial Ratio	2.00424369
Dispersion correction	-0.028907110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.68071	6.27670	0.59599
y	6.49852	-5.19417	1.30435
z	3.04628	-3.32544	-0.27916
μ [Debye]			3.71352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.06419621	Eh
Final Single Point Energy	-1390.09310332
CPCM Dielectric	-0.0657268	Eh
Nuclear Repulsion	2657.60733617	Eh
Dispersion correction	-0.028907110	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License