kasugamycin_CONF76_water

Title:	kasugamycin_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/452188
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_CONF76_water
O	0.777272	-0.689738	-0.298073
O	-0.799873	-0.868167	1.385493
O	1.600582	0.357777	2.366223
O	2.778262	-1.699651	-1.822720
O	4.226784	-0.521538	2.299645
O	5.226437	-0.295451	-1.800500
O	6.041303	0.903089	0.663459
O	-6.488153	2.350577	-1.382243
O	-4.494026	3.345906	-1.090307
N	-1.951804	-3.071175	-0.154290
N	-3.431895	0.984588	-0.374779
N	-5.482736	-0.018055	-0.766587
C	2.106562	-0.676549	0.198847
C	2.328437	0.489769	1.163976
C	3.013616	-0.563642	-1.019762
C	3.797381	0.606135	1.564281
C	4.477465	-0.455235	-0.612873
C	4.679826	0.729135	0.330885
C	-0.149069	-1.525677	0.320050
C	-1.139751	-2.012594	-0.732607
C	-2.031588	-0.862475	-1.176734
C	-2.675758	-0.189949	0.033428
C	-1.611077	0.250980	1.041879
C	-2.196299	0.783420	2.330475
C	-4.684953	1.013164	-0.723789
C	-5.216795	2.389584	-1.091631
H	2.318197	-1.621676	0.717870
H	2.050489	1.415814	0.638784
H	2.745222	0.356071	-1.563181
H	3.912256	1.521049	2.162148
H	4.770095	-1.383272	-0.100711
H	4.381634	1.642464	-0.194956
H	0.353570	-2.381896	0.785712
H	-0.549532	-2.349137	-1.594244
H	-2.801514	-1.231974	-1.858616
H	-1.443604	-0.127041	-1.730121
H	-3.354186	-0.880645	0.538472
H	-0.996156	1.032528	0.573439
H	0.715811	0.006293	2.185467
H	3.235287	-1.573505	-2.660987
H	3.671675	-0.595800	3.083532
H	6.159873	-0.342044	-1.573056
H	6.332540	0.134944	1.168752
H	-2.778734	1.685851	2.149414
H	-2.846566	0.047604	2.805441
H	-1.402348	1.048709	3.029042
H	-1.359314	-3.863404	0.065164
H	-2.600445	-3.398188	-0.860148
H	-6.454419	0.090092	-1.016878
H	-5.167365	-0.955071	-0.554305
H	-6.832585	3.229895	-1.615227
H	-2.931504	1.866940	-0.427757

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	1.419195
O1	C19	1.392472
O2	C23	1.424294
O2	C19	1.411040
O3	C14	1.411592
O3	H39	0.969037
O4	H40	0.963056
O4	C15	1.410904
O5	H41	0.963400
O5	C16	1.413079
O6	H42	0.961875
O6	C17	1.413134
O7	C18	1.412262
O7	H43	0.964462
O8	C26	1.304733
O8	H51	0.972684
O9	C26	1.198728
N10	H47	1.013327
N10	C20	1.454123
N10	H48	1.012871
N11	C25	1.301068
N11	H52	1.015747
N11	C22	1.455305
N12	H49	1.009212
N12	H50	1.011198
N12	C25	1.304493
C13	H27	1.098835
C13	C15	1.523320
C13	C14	1.530033
C14	C16	1.526952
C14	H28	1.100291
C15	C17	1.523209
C15	H29	1.101459
C16	H30	1.098958
C16	C18	1.521547
C17	H31	1.099634
C17	C18	1.527862
C18	H32	1.095261
C19	H33	1.096630
C19	C20	1.525328
C20	H34	1.097287
C20	C21	1.521642
C21	H36	1.092166
C21	H35	1.092831
C21	C22	1.527003
C22	H37	1.091968
C22	C23	1.531319
C23	H38	1.099264
C23	C24	1.512103
C24	H44	1.089218
C24	H46	1.090290
C24	H45	1.090809
C25	C26	1.520755

Solvation input


CPCM Dielectric	-0.16488641Eh
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	-1390.53481717	Eh
Nuclear Repulsion	2681.87044903	Eh
Electronic Energy	-4072.40526620	Eh
One Electron Energy	-7213.81372538	Eh
Two Electron Energy	3141.40845918	Eh
Potential Energy	-2775.07729413	Eh
Kinetic Energy	1384.54247696	Eh
Virial Ratio	2.00432803

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56494	-8.83160	-9.39654
y	-6.80908	6.99194	0.18286
z	3.20299	-5.09034	-1.88735
μ [Debye]			24.36557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.53481717	Eh
Dispersion correction	-0.02971925	Eh
Final Single Point Energy	-1390.56453642	Eh
CPCM Dielectric	-0.16488641	Eh
Nuclear Repulsion	2681.87044903	Eh

Report data

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