kasugamycin_CONF33_octanol

Title:	kasugamycin_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/446394
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_CONF33_octanol
O	0.762897	-0.779567	-0.313705
O	-0.800668	-0.949003	1.388861
O	1.585439	0.235344	2.384368
O	2.805594	-1.725364	-1.828592
O	4.241147	-0.492891	2.260992
O	5.179220	-0.202809	-1.826383
O	5.953413	1.035077	0.621442
O	-6.325936	2.403065	-1.600890
O	-4.336298	3.354107	-1.167313
N	-2.010998	-3.179117	-0.211387
N	-3.381182	0.973359	-0.376932
N	-5.442224	0.026535	-0.850111
C	2.092206	-0.730234	0.186581
C	2.274371	0.428601	1.170348
C	2.991267	-0.578486	-1.034339
C	3.741891	0.618035	1.549204
C	4.450013	-0.398270	-0.634978
C	4.600764	0.794536	0.306828
C	-0.152339	-1.610041	0.314814
C	-1.180511	-2.097054	-0.708525
C	-2.040729	-0.922313	-1.160320
C	-2.662793	-0.220202	0.046426
C	-1.582845	0.192204	1.052778
C	-2.149854	0.737569	2.344333
C	-4.614525	1.033125	-0.786016
C	-5.081357	2.418835	-1.211037
H	2.334315	-1.675030	0.693649
H	1.937329	1.348711	0.668240
H	2.679123	0.327626	-1.579547
H	3.816875	1.532431	2.155707
H	4.789605	-1.311450	-0.123458
H	4.251091	1.692419	-0.214643
H	0.348020	-2.468120	0.779620
H	-0.629702	-2.475377	-1.572308
H	-2.819473	-1.281465	-1.835564
H	-1.435166	-0.201728	-1.715332
H	-3.369477	-0.878807	0.560982
H	-0.949717	0.958015	0.582575
H	0.710001	-0.145911	2.220597
H	3.328576	-1.626220	-2.631529
H	3.705884	-0.609667	3.053829
H	6.108878	-0.097859	-1.597268
H	6.271093	0.317581	1.182464
H	-2.733078	1.640638	2.164548
H	-2.795296	0.007891	2.835983
H	-1.346134	1.006441	3.030837
H	-2.376857	-2.968178	0.709493
H	-1.451754	-4.016231	-0.103085
H	-6.396524	0.154769	-1.156332
H	-5.170698	-0.918431	-0.617563
H	-6.631004	3.283538	-1.881128
H	-2.852597	1.839474	-0.436435

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	1.421190
O1	C19	1.386499
O2	C23	1.423765
O2	C19	1.418055
O3	C14	1.409191
O3	H39	0.968797
O4	H40	0.963352
O4	C15	1.407353
O5	H41	0.963708
O5	C16	1.410693
O6	H42	0.963209
O6	C17	1.410459
O7	C18	1.409433
O7	H43	0.964607
O8	C26	1.304305
O8	H51	0.973053
O9	C26	1.196561
N10	H47	1.013098
N10	H48	1.012543
N10	C20	1.451797
N11	C25	1.300791
N11	H52	1.016414
N11	C22	1.455989
N12	H49	1.010398
N12	H50	1.010329
N12	C25	1.304767
C13	H27	1.099261
C13	C15	1.523806
C13	C14	1.530974
C14	C16	1.527427
C14	H28	1.101050
C15	C17	1.523124
C15	H29	1.102599
C16	H30	1.099813
C16	C18	1.520629
C17	H31	1.100397
C17	C18	1.527256
C18	H32	1.095626
C19	H33	1.096678
C19	C20	1.530210
C20	H34	1.092081
C20	C21	1.524503
C21	H36	1.092697
C21	H35	1.091507
C21	C22	1.528450
C22	H37	1.094500
C22	C23	1.532681
C23	H38	1.099276
C23	C24	1.512295
C24	H44	1.089957
C24	H46	1.090663
C24	H45	1.091213
C25	C26	1.522750

Solvation input


CPCM Dielectric	-0.14063453Eh
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	-1390.52503749	Eh
Nuclear Repulsion	2686.27617553	Eh
Electronic Energy	-4076.80121302	Eh
One Electron Energy	-7221.91333708	Eh
Two Electron Energy	3145.11212406	Eh
Potential Energy	-2775.07197520	Eh
Kinetic Energy	1384.54693770	Eh
Virial Ratio	2.00431773

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61352	-8.26348	-8.87700
y	-6.44432	7.15653	0.71222
z	4.77968	-5.63376	-0.85407
μ [Debye]			22.73991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.52503749	Eh
Dispersion correction	-0.02998044	Eh
Final Single Point Energy	-1390.55501794	Eh
CPCM Dielectric	-0.14063453	Eh
Nuclear Repulsion	2686.27617553	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License