kasugamycin_CONF58_water

Title:	kasugamycin_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396061
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_CONF58_water
O	-0.798982	0.278345	-0.642356
O	0.376368	1.192960	1.145625
O	-1.379573	-1.995893	0.975427
O	-2.960093	1.919218	-1.346935
O	-4.000079	-1.321135	1.718566
O	-5.433882	0.664841	-1.741088
O	-6.021434	-1.666145	-0.192892
O	5.403589	-2.261683	0.580513
O	7.021549	-0.924768	-0.182083
N	1.381926	3.218640	-0.885826
N	3.625549	-0.337447	0.371190
N	5.339241	1.177492	-0.256471
C	-2.114170	0.023818	-0.177713
C	-2.269738	-1.486078	0.006819
C	-3.134306	0.527266	-1.195435
C	-3.682353	-1.853424	0.447117
C	-4.551162	0.190288	-0.745068
C	-4.701243	-1.317893	-0.550353
C	-0.159971	1.420219	-0.132079
C	0.916034	1.861205	-1.126616
C	2.079446	0.877844	-1.095058
C	2.611548	0.688481	0.329835
C	1.457936	0.268057	1.239821
C	1.845492	0.205399	2.700211
C	4.826758	-0.026075	0.079418
C	5.872850	-1.112357	0.141812
H	-2.283397	0.521897	0.785800
H	-2.098108	-1.967825	-0.966442
H	-2.945133	0.013593	-2.151143
H	-3.759236	-2.948599	0.461101
H	-4.745898	0.701316	0.209571
H	-4.510455	-1.807511	-1.511202
H	-0.879897	2.230756	0.013847
H	0.467977	1.846472	-2.122401
H	2.868379	1.233787	-1.760526
H	1.757961	-0.093513	-1.479380
H	2.998707	1.648016	0.706978
H	1.136681	-0.729716	0.917792
H	-0.489496	-1.973511	0.610818
H	-3.507183	2.212778	-2.083020
H	-3.485074	-1.789288	2.383870
H	-6.334565	0.550855	-1.419694
H	-6.190595	-1.334851	0.697402
H	2.204403	1.172714	3.057328
H	0.998377	-0.096210	3.317502
H	2.637726	-0.525229	2.852395
H	1.682310	3.316430	0.076905
H	0.601761	3.856311	-0.992547
H	6.291408	1.236414	-0.574887
H	4.732945	1.938650	-0.510643
H	6.112758	-2.924112	0.594311

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	1.417885
O1	C19	1.404491
O2	C23	1.426222
O2	C19	1.404220
O3	H39	0.962121
O3	C14	1.410853
O4	H40	0.962967
O4	C15	1.410969
O5	H41	0.962822
O5	C16	1.414519
O6	H42	0.963077
O6	C17	1.412958
O7	C18	1.411369
O7	H43	0.964881
O8	H51	0.970527
O8	C26	1.316668
O9	C26	1.208142
N10	C20	1.455220
N10	H48	1.013248
N10	H47	1.013235
N11	C22	1.443065
N11	C25	1.274750
N12	H49	1.005725
N12	H50	1.005763
N12	C25	1.350568
C13	H27	1.097760
C13	C15	1.526399
C13	C14	1.529065
C14	C16	1.524561
C14	H28	1.099443
C15	H29	1.101374
C15	C17	1.524423
C16	H30	1.097959
C16	C18	1.523114
C17	H31	1.100185
C17	C18	1.528086
C18	H32	1.095151
C19	H33	1.093873
C19	C20	1.530150
C20	H34	1.092044
C20	C21	1.523654
C21	C22	1.532746
C21	H35	1.091768
C21	H36	1.092973
C22	H37	1.101288
C22	C23	1.528284
C23	C24	1.512238
C23	H38	1.096567
C24	H46	1.088399
C24	H45	1.090697
C24	H44	1.091809
C25	C26	1.509374

Solvation input


CPCM Dielectric	-0.08049513Eh
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	-1390.06892657	Eh
Nuclear Repulsion	2651.89187082	Eh
Electronic Energy	-4041.96079739	Eh
One Electron Energy	-7178.56235334	Eh
Two Electron Energy	3136.60155595	Eh
Potential Energy	-2774.23303757	Eh
Kinetic Energy	1384.16411100	Eh
Virial Ratio	2.00426598
Dispersion correction	-0.028972342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.46750	6.53709	0.06959
y	5.82682	-5.77044	0.05638
z	1.39188	-1.59465	-0.20277
μ [Debye]			0.56343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.06892657	Eh
Final Single Point Energy	-1390.09789891
CPCM Dielectric	-0.08049513	Eh
Nuclear Repulsion	2651.89187082	Eh
Dispersion correction	-0.028972342	Eh

Report data

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