kasugamycin_CONF58_gas

Title:	kasugamycin_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396080
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_CONF58_gas
O	-0.779677	0.159009	-0.374275
O	0.457490	1.099362	1.335526
O	-1.679673	-1.903228	1.358119
O	-2.740675	1.783289	-1.527069
O	-4.309988	-1.141876	1.648953
O	-5.200095	0.595396	-2.104989
O	-6.094566	-1.516032	-0.421993
O	5.537195	-2.202453	0.334334
O	7.035840	-0.781101	-0.509854
N	1.318191	3.170061	-0.653432
N	3.677207	-0.331272	0.310724
N	5.280549	1.247103	-0.439492
C	-2.150719	-0.008276	-0.088528
C	-2.382036	-1.486899	0.216102
C	-2.999416	0.426803	-1.275300
C	-3.854295	-1.784804	0.480271
C	-4.470937	0.181116	-0.974555
C	-4.727031	-1.293539	-0.667624
C	-0.166857	1.324882	0.103781
C	0.832048	1.827994	-0.941090
C	2.002753	0.857121	-1.026894
C	2.635770	0.658288	0.354512
C	1.555075	0.195035	1.332918
C	2.058243	0.097294	2.755934
C	4.835486	0.019303	-0.068081
C	5.927000	-1.021243	-0.108563
H	-2.436006	0.581594	0.793723
H	-2.074931	-2.067223	-0.669569
H	-2.717778	-0.188865	-2.147038
H	-3.973851	-2.875004	0.568005
H	-4.746369	0.781613	-0.092418
H	-4.477881	-1.877783	-1.561307
H	-0.915866	2.098906	0.301154
H	0.317781	1.863383	-1.903706
H	2.731774	1.240722	-1.743584
H	1.670024	-0.114708	-1.399314
H	3.018206	1.625720	0.724641
H	1.237052	-0.805021	1.000695
H	-0.779485	-1.569087	1.300403
H	-3.357574	2.076530	-2.204612
H	-3.721511	-1.387411	2.369778
H	-6.121409	0.357196	-1.964229
H	-6.269142	-1.261320	0.490904
H	2.400333	1.068066	3.118605
H	1.274987	-0.255942	3.426982
H	2.891587	-0.601282	2.805293
H	1.529698	3.269254	0.331399
H	0.600178	3.851443	-0.859102
H	6.215399	1.337069	-0.794157
H	4.635802	1.990736	-0.633371
H	6.286800	-2.808259	0.268287

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	1.410458
O1	C19	1.401194
O2	C23	1.422149
O2	C19	1.399237
O3	H39	0.961935
O3	C14	1.403868
O4	H40	0.962091
O4	C15	1.403705
O5	H41	0.962383
O5	C16	1.409550
O6	H42	0.961963
O6	C17	1.407544
O7	H43	0.963709
O7	C18	1.407121
O8	C26	1.320365
O8	H51	0.966059
O9	C26	1.203424
N10	H48	1.011002
N10	C20	1.456100
N10	H47	1.012159
N11	C22	1.437267
N11	C25	1.268072
N12	H50	1.003134
N12	H49	1.003905
N12	C25	1.357763
C13	H27	1.098955
C13	C15	1.522501
C13	C14	1.527296
C14	C16	1.525149
C14	H28	1.102498
C15	H29	1.103764
C15	C17	1.521901
C16	C18	1.523375
C16	H30	1.100239
C17	H31	1.102100
C17	C18	1.527874
C18	H32	1.096397
C19	H33	1.095027
C19	C20	1.530584
C20	H34	1.091949
C20	C21	1.523321
C21	C22	1.532491
C21	H35	1.091909
C21	H36	1.092638
C22	H37	1.104164
C22	C23	1.529635
C23	C24	1.512516
C23	H38	1.100737
C24	H46	1.088534
C24	H45	1.090216
C24	H44	1.091308
C25	C26	1.508568

Total SCF energy

	Value	Units
Total Energy	-1390.01466726	Eh
Nuclear Repulsion	2652.84411275	Eh
Electronic Energy	-4042.85878000	Eh
One Electron Energy	-7179.28476339	Eh
Two Electron Energy	3136.42598339	Eh
Potential Energy	-2774.36478731	Eh
Kinetic Energy	1384.35012005	Eh
Virial Ratio	2.00409185
Dispersion correction	-0.028891522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.53645	6.47021	-0.06624
y	5.84079	-5.57685	0.26394
z	2.20140	-2.18670	0.01470
μ [Debye]			0.69270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.01466726	Eh
Final Single Point Energy	-1390.04355878
Nuclear Repulsion	2652.84411275	Eh
Dispersion correction	-0.028891522	Eh

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