kasugamycin_CONF256_octanol

Title:	kasugamycin_CONF256_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396076
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_CONF256_octanol
O	-0.786618	0.393295	-0.445759
O	0.398172	1.173377	1.393560
O	-1.533643	-1.403300	1.688937
O	-2.892173	1.507951	-1.969420
O	-4.245372	-0.727021	1.708262
O	-5.126271	-0.161999	-2.408914
O	-5.866089	-1.858552	-0.292215
O	5.201714	-2.371500	0.045225
O	6.939204	-1.007901	-0.275924
N	1.346205	3.381342	-0.400194
N	3.573501	-0.333403	0.334310
N	5.333332	1.154415	-0.225527
C	-2.138441	0.123594	-0.124300
C	-2.276200	-1.265349	0.504046
C	-2.942839	0.208733	-1.421301
C	-3.746725	-1.613358	0.729189
C	-4.408440	-0.135287	-1.194313
C	-4.528151	-1.522208	-0.575629
C	-0.177171	1.497041	0.158502
C	0.871845	2.066996	-0.801850
C	2.035551	1.089897	-0.919426
C	2.600089	0.722460	0.458863
C	1.464997	0.226910	1.357598
C	1.902210	0.008755	2.789247
C	4.776762	-0.049859	0.036963
C	5.762073	-1.188505	-0.084040
H	-2.516314	0.879718	0.577963
H	-1.865595	-2.002800	-0.194174
H	-2.526977	-0.524395	-2.129712
H	-3.797786	-2.651588	1.087109
H	-4.844639	0.602024	-0.504592
H	-4.084809	-2.247374	-1.276514
H	-0.924828	2.267748	0.386835
H	0.401060	2.179068	-1.782592
H	2.813074	1.527071	-1.549420
H	1.704324	0.172286	-1.412311
H	3.029467	1.622185	0.930170
H	1.111102	-0.726966	0.947336
H	-1.887380	-0.794387	2.346813
H	-2.031536	1.634439	-2.381323
H	-5.145307	-0.988594	1.929759
H	-5.190201	0.736694	-2.748433
H	-6.384966	-1.744698	-1.096193
H	1.080459	-0.374886	3.395977
H	2.709564	-0.721603	2.830351
H	2.259883	0.935176	3.243882
H	1.669440	3.363114	0.559864
H	0.578014	4.041500	-0.419436
H	6.335259	1.238658	-0.259656
H	4.823277	2.001733	-0.040596
H	5.875386	-3.065064	-0.031845

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	C19	1.398146
O1	C13	1.415450
O2	C23	1.426607
O2	C19	1.400409
O3	H39	0.963694
O3	C14	1.405129
O4	C15	1.411017
O4	H40	0.962476
O5	C16	1.411675
O5	H41	0.962998
O6	C17	1.411117
O6	H42	0.962813
O7	H43	0.963627
O7	C18	1.408378
O8	C26	1.315366
O8	H51	0.969951
O9	C26	1.206265
N10	H48	1.013063
N10	C20	1.453909
N10	H47	1.013175
N11	C22	1.441489
N11	C25	1.271475
N12	H49	1.006041
N12	H50	1.006133
N12	C25	1.352386
C13	H27	1.098947
C13	C15	1.528567
C13	C14	1.530673
C14	C16	1.527823
C14	H28	1.095418
C15	H29	1.101029
C15	C17	1.522452
C16	H30	1.099380
C16	C18	1.523642
C17	H31	1.099824
C17	C18	1.523368
C18	H32	1.101661
C19	H33	1.097778
C19	C20	1.532175
C20	H34	1.093642
C20	C21	1.524060
C21	C22	1.534077
C21	H35	1.092042
C21	H36	1.093004
C22	H37	1.102724
C22	C23	1.530271
C23	C24	1.512735
C23	H38	1.097012
C24	H45	1.089464
C24	H44	1.091135
C24	H46	1.092190
C25	C26	1.510627

Solvation input


CPCM Dielectric	-0.06830395Eh
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	-1390.06276882	Eh
Nuclear Repulsion	2655.02219519	Eh
Electronic Energy	-4045.08496401	Eh
One Electron Energy	-7184.93904172	Eh
Two Electron Energy	3139.85407771	Eh
Potential Energy	-2774.25406816	Eh
Kinetic Energy	1384.19129934	Eh
Virial Ratio	2.00424180
Dispersion correction	-0.029208632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.48180	6.07906	-0.40274
y	7.04588	-5.95618	1.08969
z	2.22435	-2.79804	-0.57369
μ [Debye]			3.29333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.06276882	Eh
Final Single Point Energy	-1390.09197745
CPCM Dielectric	-0.06830395	Eh
Nuclear Repulsion	2655.02219519	Eh
Dispersion correction	-0.029208632	Eh

Report data

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