kasugamycin_CONF35_octanol

Title:	kasugamycin_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/452176
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H26N3O9
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
kasugamycin_CONF35_octanol
O	0.729942	-0.805724	-0.263322
O	-0.828882	-1.001482	1.439122
O	1.628739	0.029477	2.475938
O	2.731403	-1.577137	-1.913608
O	4.311008	-0.594531	2.192399
O	5.050341	0.020069	-1.897487
O	5.895777	1.098454	0.608322
O	-6.222434	2.525101	-1.586463
O	-4.174540	3.368951	-1.209450
N	-2.025708	-3.225963	-0.156270
N	-3.342703	0.959528	-0.375985
N	-5.470092	0.125854	-0.768704
C	2.073002	-0.756240	0.196471
C	2.263674	0.333162	1.255665
C	2.915670	-0.486191	-1.043590
C	3.739075	0.545180	1.587683
C	4.383642	-0.286098	-0.692748
C	4.539503	0.840121	0.327639
C	-0.169166	-1.652170	0.366785
C	-1.191649	-2.148905	-0.657479
C	-2.045355	-0.975135	-1.125338
C	-2.670740	-0.253763	0.067923
C	-1.606833	0.140402	1.100409
C	-2.202254	0.669939	2.385543
C	-4.581051	1.080715	-0.754690
C	-4.973510	2.478228	-1.213690
H	2.358548	-1.728635	0.621785
H	1.881666	1.276505	0.834627
H	2.552731	0.446961	-1.505530
H	3.810577	1.414751	2.256674
H	4.773249	-1.221865	-0.264903
H	4.143429	1.761616	-0.113174
H	0.344455	-2.503854	0.829214
H	-0.635938	-2.534828	-1.514811
H	-2.825399	-1.336684	-1.797662
H	-1.433305	-0.266279	-1.688083
H	-3.406401	-0.892604	0.565501
H	-0.964493	0.912518	0.653874
H	0.716273	-0.252495	2.317570
H	3.221136	-1.402505	-2.724669
H	3.856289	-0.762455	3.024451
H	5.994534	0.073411	-1.717941
H	6.249634	0.358233	1.116080
H	-2.788771	1.570057	2.202053
H	-2.852416	-0.069128	2.856794
H	-1.414650	0.937489	3.090910
H	-2.403591	-3.002731	0.756963
H	-1.465303	-4.059772	-0.028871
H	-6.422943	0.307091	-1.051011
H	-5.251418	-0.824122	-0.501414
H	-6.481456	3.414583	-1.883021
H	-2.768611	1.792737	-0.474553

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	1.420447
O1	C19	1.386326
O2	C23	1.422615
O2	C19	1.417225
O3	H39	0.968082
O3	C14	1.408699
O4	H40	0.963408
O4	C15	1.407497
O5	H41	0.962953
O5	C16	1.411287
O6	H42	0.962592
O6	C17	1.410540
O7	C18	1.408900
O7	H43	0.964863
O8	C26	1.304212
O8	H51	0.972737
O9	C26	1.196561
N10	H47	1.013224
N10	H48	1.012680
N10	C20	1.451523
N11	H52	1.016629
N11	C25	1.300619
N11	C22	1.456250
N12	H50	1.010800
N12	H49	1.010183
N12	C25	1.304741
C13	H27	1.099082
C13	C15	1.523406
C13	C14	1.531354
C14	H28	1.101408
C14	C16	1.527087
C15	C17	1.522521
C15	H29	1.102672
C16	H30	1.099461
C16	C18	1.521639
C17	H31	1.100229
C17	C18	1.527695
C18	H32	1.095602
C19	H33	1.096819
C19	C20	1.530142
C20	H34	1.092140
C20	C21	1.524940
C21	H36	1.092595
C21	H35	1.091424
C21	C22	1.528187
C22	C23	1.534044
C22	H37	1.094029
C23	C24	1.512119
C23	H38	1.099162
C24	H46	1.090617
C24	H44	1.089901
C24	H45	1.091333
C25	C26	1.522415

Solvation input


CPCM Dielectric	-0.14131065Eh
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	-1390.52499229	Eh
Nuclear Repulsion	2687.42094005	Eh
Electronic Energy	-4077.94593233	Eh
One Electron Energy	-7224.29335199	Eh
Two Electron Energy	3146.34741965	Eh
Potential Energy	-2775.07663728	Eh
Kinetic Energy	1384.55164499	Eh
Virial Ratio	2.00431428

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97098	-7.84831	-8.81929
y	-6.58490	7.43737	0.85247
z	5.04778	-5.76059	-0.71281
μ [Debye]			22.59410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.52499229	Eh
Dispersion correction	-0.0299611	Eh
Final Single Point Energy	-1390.55495338	Eh
CPCM Dielectric	-0.14131065	Eh
Nuclear Repulsion	2687.42094005	Eh

Report data

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