kasugamycin_CONF19_water

Title:	kasugamycin_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/452183
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_CONF19_water
O	0.763255	-0.855979	-0.317417
O	-0.864685	-0.847543	1.334209
O	1.502327	0.581898	2.198988
O	2.849934	-2.013673	-1.618402
O	4.172911	-0.126241	2.278302
O	5.220172	-0.505249	-1.791258
O	5.922036	1.131193	0.447165
O	-6.306717	2.581350	-1.343516
O	-4.241034	2.877507	-2.174395
N	-1.924968	-3.334058	0.014803
N	-3.398255	0.711559	-0.832936
N	-5.517936	0.515658	0.099991
C	2.079242	-0.719818	0.201212
C	2.232089	0.582806	0.990248
C	3.010766	-0.753850	-1.003708
C	3.687512	0.844186	1.372481
C	4.458307	-0.507491	-0.600881
C	4.579046	0.823263	0.139569
C	-0.155194	-1.627184	0.390727
C	-1.116880	-2.291115	-0.594802
C	-1.995173	-1.228368	-1.243262
C	-2.691336	-0.380909	-0.182651
C	-1.675028	0.202918	0.808391
C	-2.324153	0.892729	1.987122
C	-4.635842	1.083755	-0.673591
C	-5.041985	2.298633	-1.495861
H	2.311704	-1.569684	0.857587
H	1.908422	1.407443	0.337660
H	2.710780	0.052970	-1.690934
H	3.741601	1.846560	1.819542
H	4.785323	-1.324840	0.057795
H	4.235652	1.620450	-0.528268
H	0.357058	-2.391450	0.987015
H	-0.510417	-2.759573	-1.371986
H	-2.735988	-1.705426	-1.885476
H	-1.385445	-0.578693	-1.876937
H	-3.410477	-0.993069	0.364599
H	-1.048789	0.924738	0.267968
H	0.628717	0.188214	2.061195
H	3.384814	-2.025717	-2.419199
H	3.629123	-0.090859	3.072764
H	6.152395	-0.507485	-1.551031
H	6.250250	0.475132	1.073373
H	-2.979708	0.214088	2.534729
H	-1.564864	1.269738	2.673091
H	-2.913156	1.749046	1.660524
H	-2.406065	-2.977721	0.832623
H	-1.312948	-4.065120	0.357400
H	-6.461591	0.870387	0.153192
H	-5.294997	-0.274312	0.690025
H	-6.565718	3.362048	-1.862869
H	-2.844873	1.279524	-1.467936

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	1.421034
O1	C19	1.392758
O2	C23	1.427098
O2	C19	1.414700
O3	H39	0.968075
O3	C14	1.411951
O4	C15	1.410982
O4	H40	0.963077
O5	H41	0.963394
O5	C16	1.413454
O6	C17	1.413308
O6	H42	0.962680
O7	H43	0.964509
O7	C18	1.411757
O8	H51	0.972779
O8	C26	1.304870
O9	C26	1.198760
N10	H48	1.013110
N10	C20	1.453394
N10	H47	1.013538
N11	C25	1.302130
N11	H52	1.015894
N11	C22	1.454679
N12	C25	1.303554
N12	H49	1.009528
N12	H50	1.010888
C13	H27	1.098699
C13	C15	1.523393
C13	C14	1.530611
C14	H28	1.100299
C14	C16	1.527311
C15	C17	1.522609
C15	H29	1.101467
C16	H30	1.098883
C16	C18	1.521625
C17	H31	1.099478
C17	C18	1.527662
C18	H32	1.095186
C19	H33	1.096387
C19	C20	1.528696
C20	H34	1.091451
C20	C21	1.523591
C21	C22	1.525688
C21	H35	1.090335
C21	H36	1.093339
C22	H37	1.091506
C22	C23	1.534894
C23	C24	1.512154
C23	H38	1.097842
C24	H45	1.090509
C24	H46	1.089435
C24	H44	1.090953
C25	C26	1.522172

Solvation input


CPCM Dielectric	-0.16762142Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1390.53651376	Eh
Nuclear Repulsion	2684.46613688	Eh
Electronic Energy	-4075.00265065	Eh
One Electron Energy	-7218.27595068	Eh
Two Electron Energy	3143.27330003	Eh
Potential Energy	-2775.05503294	Eh
Kinetic Energy	1384.51851918	Eh
Virial Ratio	2.00434663

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.92601	-8.21822	-9.14422
y	-5.61735	6.90546	1.28811
z	6.06858	-5.84951	0.21907
μ [Debye]			23.47884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.53651376	Eh
Dispersion correction	-0.03008304	Eh
Final Single Point Energy	-1390.5665968	Eh
CPCM Dielectric	-0.16762142	Eh
Nuclear Repulsion	2684.46613688	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License