kasugamycin_CONF413_octanol

Title:	kasugamycin_CONF413_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396074
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_CONF413_octanol
O	-0.779290	0.397249	-0.412438
O	0.395699	1.191788	1.424838
O	-1.546854	-1.388859	1.716521
O	-2.877860	1.504161	-1.964794
O	-4.269139	-0.718328	1.688440
O	-5.075902	-0.198627	-2.449001
O	-5.843003	-1.889273	-0.338167
O	5.160171	-2.396346	0.093303
O	6.915749	-1.057886	-0.237109
N	1.223207	3.408091	-0.312542
N	3.559792	-0.336885	0.366363
N	5.331395	1.123447	-0.228185
C	-2.135254	0.127290	-0.109350
C	-2.276524	-1.258677	0.522852
C	-2.919922	0.204972	-1.418522
C	-3.748137	-1.611589	0.728366
C	-4.385620	-0.155934	-1.219014
C	-4.502870	-1.539207	-0.593136
C	-0.182268	1.508109	0.188831
C	0.861129	2.074752	-0.769346
C	2.026241	1.091752	-0.895161
C	2.594597	0.727321	0.480560
C	1.463196	0.246075	1.392927
C	1.913333	0.048288	2.823044
C	4.764253	-0.070428	0.059759
C	5.735673	-1.222318	-0.048680
H	-2.524770	0.885914	0.583454
H	-1.855031	-1.997521	-0.167210
H	-2.483138	-0.523059	-2.119616
H	-3.799786	-2.646377	1.095321
H	-4.844635	0.581141	-0.544236
H	-4.034859	-2.264017	-1.277962
H	-0.930745	2.277592	0.411281
H	0.384477	2.188939	-1.747194
H	2.804422	1.524976	-1.529568
H	1.694254	0.175402	-1.391571
H	3.031027	1.630089	0.939117
H	1.106693	-0.713579	0.998856
H	-1.869537	-0.737093	2.350234
H	-2.003382	1.655439	-2.338169
H	-5.167353	-0.988573	1.906359
H	-5.133420	0.696076	-2.799862
H	-6.344252	-1.794328	-1.155648
H	1.091502	-0.303844	3.448728
H	2.704425	-0.699371	2.869419
H	2.298408	0.975508	3.253334
H	1.918775	3.799652	-0.935569
H	1.657071	3.367504	0.601832
H	6.334832	1.198222	-0.253519
H	4.831066	1.976771	-0.043520
H	5.825529	-3.098976	0.027923

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	1.397129
O1	C13	1.415408
O2	C23	1.426514
O2	C19	1.400649
O3	H39	0.964632
O3	C14	1.405066
O4	C15	1.409991
O4	H40	0.962811
O5	C16	1.411064
O5	H41	0.962969
O6	C17	1.411092
O6	H42	0.962759
O7	H43	0.963608
O7	C18	1.408372
O8	C26	1.315182
O8	H51	0.969879
O9	C26	1.206285
N10	H47	1.012570
N10	C20	1.455185
N10	H48	1.012899
N11	C22	1.441241
N11	C25	1.271114
N12	H50	1.006276
N12	H49	1.006538
N12	C25	1.352738
C13	H27	1.098731
C13	C15	1.528290
C13	C14	1.529883
C14	C16	1.527229
C14	H28	1.095323
C15	H29	1.101064
C15	C17	1.522605
C16	H30	1.099140
C16	C18	1.523558
C17	H31	1.099682
C17	C18	1.522798
C18	H32	1.101531
C19	H33	1.096269
C19	C20	1.525734
C20	H34	1.093811
C20	C21	1.529577
C21	C22	1.532464
C21	H35	1.093490
C21	H36	1.093771
C22	H37	1.102604
C22	C23	1.531039
C23	C24	1.512276
C23	H38	1.096960
C24	H45	1.089482
C24	H44	1.091276
C24	H46	1.092323
C25	C26	1.510717

Solvation input


CPCM Dielectric	-0.07032090Eh
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	-1390.06174105	Eh
Nuclear Repulsion	2656.19272573	Eh
Electronic Energy	-4046.25446678	Eh
One Electron Energy	-7187.29609067	Eh
Two Electron Energy	3141.04162389	Eh
Potential Energy	-2774.26375822	Eh
Kinetic Energy	1384.20201716	Eh
Virial Ratio	2.00423329
Dispersion correction	-0.029294674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.04714	5.81184	0.76470
y	6.98205	-6.06459	0.91746
z	1.67631	-2.70147	-1.02516
μ [Debye]			4.00077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.06174105	Eh
Final Single Point Energy	-1390.09103573
CPCM Dielectric	-0.0703209	Eh
Nuclear Repulsion	2656.19272573	Eh
Dispersion correction	-0.029294674	Eh

Report data

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