kasugamycin_CONF16_octanol

Title:	kasugamycin_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396077
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_CONF16_octanol
O	-0.834317	0.669433	-0.501839
O	0.347874	1.155531	1.437218
O	-1.829958	-0.448897	2.105646
O	-2.804380	1.096532	-2.338236
O	-4.525389	-0.427427	1.538423
O	-4.692191	-0.968352	-2.622035
O	-5.509720	-2.355664	-0.269838
O	5.037411	-2.395373	-0.203455
O	6.812438	-1.069849	-0.475149
N	1.404877	3.538267	-0.047716
N	3.474641	-0.326963	0.212552
N	5.297182	1.134405	-0.188117
C	-2.176858	0.325406	-0.195278
C	-2.238681	-0.827849	0.812238
C	-2.817354	-0.053766	-1.526187
C	-3.653890	-1.379151	0.966551
C	-4.230641	-0.591687	-1.343146
C	-4.228107	-1.778733	-0.383021
C	-0.206100	1.663978	0.241397
C	0.879301	2.311535	-0.622706
C	1.998330	1.304831	-0.868135
C	2.545030	0.748639	0.451074
C	1.396528	0.187780	1.290889
C	1.828457	-0.195812	2.688039
C	4.691204	-0.063652	-0.050329
C	5.634018	-1.225024	-0.270209
H	-2.702957	1.196620	0.221257
H	-1.608289	-1.641376	0.420367
H	-2.210604	-0.856026	-1.976965
H	-3.595017	-2.277228	1.598910
H	-4.861221	0.209339	-0.928936
H	-3.584103	-2.560320	-0.801077
H	-0.932408	2.419788	0.567718
H	0.420911	2.571617	-1.580178
H	2.794002	1.783913	-1.442292
H	1.627279	0.472864	-1.471739
H	3.008617	1.567485	1.025341
H	1.010250	-0.701185	0.775963
H	-1.043904	0.119834	2.053652
H	-3.119113	0.850873	-3.214432
H	-4.165166	-0.167007	2.393416
H	-5.594756	-1.292258	-2.533799
H	-6.081324	-1.740413	0.204677
H	2.611576	-0.951814	2.644376
H	2.218617	0.665351	3.234520
H	0.998187	-0.616310	3.257889
H	1.704245	3.390001	0.908523
H	0.672539	4.236647	-0.004349
H	6.300351	1.187031	-0.239755
H	4.812187	1.987592	0.032875
H	5.685628	-3.103046	-0.345668

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	1.419419
O1	C19	1.391465
O2	C23	1.434444
O2	C19	1.412584
O3	H39	0.971617
O3	C14	1.408390
O4	H40	0.962873
O4	C15	1.408111
O5	H41	0.963635
O5	C16	1.411498
O6	C17	1.410837
O6	H42	0.962977
O7	H43	0.964588
O7	C18	1.410033
O8	C26	1.315338
O8	H51	0.970160
O9	C26	1.206132
N10	H48	1.012884
N10	H47	1.012915
N10	C20	1.453174
N11	C25	1.272189
N11	C22	1.441523
N12	H49	1.005875
N12	H50	1.005975
N12	C25	1.349643
C13	H27	1.099680
C13	C15	1.524902
C13	C14	1.532615
C14	H28	1.101264
C14	C16	1.526618
C15	H29	1.102256
C15	C17	1.523234
C16	H30	1.099948
C16	C18	1.520110
C17	C18	1.526737
C17	H31	1.100383
C18	H32	1.095623
C19	H33	1.097842
C19	C20	1.531045
C20	H34	1.092939
C20	C21	1.525095
C21	H35	1.091911
C21	C22	1.532496
C21	H36	1.092788
C22	H37	1.102363
C22	C23	1.529349
C23	C24	1.511864
C23	H38	1.097551
C24	H45	1.092002
C24	H44	1.089367
C24	H46	1.091282
C25	C26	1.511962

Solvation input


CPCM Dielectric	-0.06448705Eh
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	-1390.06486816	Eh
Nuclear Repulsion	2666.05176658	Eh
Electronic Energy	-4056.11663475	Eh
One Electron Energy	-7206.23677125	Eh
Two Electron Energy	3150.12013650	Eh
Potential Energy	-2774.25615176	Eh
Kinetic Energy	1384.19128359	Eh
Virial Ratio	2.00424333
Dispersion correction	-0.029239074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.46972	5.87508	0.40535
y	6.48128	-5.66164	0.81964
z	4.63599	-3.96959	0.66640
μ [Debye]			2.87595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.06486816	Eh
Final Single Point Energy	-1390.09410724
CPCM Dielectric	-0.06448705	Eh
Nuclear Repulsion	2666.05176658	Eh
Dispersion correction	-0.029239074	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License