kasugamycin_CONF15_gas

Title:	kasugamycin_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396084
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_CONF15_gas
O	-0.823294	0.586107	-0.513527
O	0.356486	1.070790	1.423206
O	-1.850428	-0.545331	2.065648
O	-2.769806	1.114970	-2.344037
O	-4.507705	-0.435189	1.575346
O	-4.816727	-0.761909	-2.601135
O	-5.676920	-2.138348	-0.270907
O	5.292046	-2.311034	-0.000107
O	6.907514	-0.851198	-0.488781
N	1.460763	3.418515	-0.064856
N	3.540313	-0.353196	0.269083
N	5.259612	1.231622	-0.123895
C	-2.172771	0.284350	-0.217223
C	-2.268745	-0.886142	0.768440
C	-2.844307	-0.034301	-1.545473
C	-3.700960	-1.392976	0.929351
C	-4.285041	-0.472795	-1.330173
C	-4.349482	-1.690391	-0.412967
C	-0.188653	1.573348	0.219584
C	0.905858	2.205250	-0.644873
C	2.009914	1.181798	-0.878976
C	2.556224	0.676943	0.459817
C	1.404732	0.100338	1.282852
C	1.826904	-0.300479	2.677932
C	4.732129	-0.012882	0.000294
C	5.767403	-1.094218	-0.190516
H	-2.670680	1.161710	0.222569
H	-1.663633	-1.710675	0.357454
H	-2.301745	-0.874975	-2.012383
H	-3.664147	-2.323998	1.514899
H	-4.833942	0.358671	-0.860244
H	-3.799151	-2.510819	-0.888166
H	-0.905426	2.342489	0.541240
H	0.454606	2.469853	-1.603822
H	2.796396	1.641060	-1.480926
H	1.628505	0.329456	-1.445382
H	2.973972	1.527113	1.026873
H	1.028322	-0.782741	0.751041
H	-1.058741	0.013982	2.029156
H	-3.280794	0.945638	-3.141016
H	-4.042523	-0.165839	2.374389
H	-5.684447	-1.156670	-2.472347
H	-6.103899	-1.573321	0.382334
H	2.200286	0.557341	3.240033
H	0.996604	-0.738142	3.233258
H	2.619897	-1.043855	2.618223
H	1.604433	3.313667	0.931106
H	0.824140	4.194055	-0.185201
H	6.214847	1.327145	-0.417949
H	4.666889	2.038324	-0.196553
H	6.011391	-2.939236	-0.146151

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	1.383787
O1	C13	1.414193
O2	C23	1.435373
O2	C19	1.413664
O3	C14	1.404952
O3	H39	0.970016
O4	H40	0.961747
O4	C15	1.401456
O5	H41	0.963023
O5	C16	1.409079
O6	C17	1.407701
O6	H42	0.961957
O7	C18	1.408168
O7	H43	0.963478
O8	C26	1.320175
O8	H51	0.966139
O9	C26	1.203276
N10	H48	1.010561
N10	H47	1.011719
N10	C20	1.454768
N11	C25	1.268261
N11	C22	1.437358
N12	H50	1.003677
N12	H49	1.004025
N12	C25	1.357369
C13	C15	1.522086
C13	H27	1.100496
C13	C14	1.533230
C14	H28	1.102236
C14	C16	1.527748
C15	C17	1.521297
C15	H29	1.104134
C16	H30	1.100465
C16	C18	1.520149
C17	H31	1.101572
C17	C18	1.525765
C18	H32	1.096257
C19	H33	1.099456
C19	C20	1.531189
C20	H34	1.092349
C20	C21	1.523548
C21	H35	1.091705
C21	C22	1.531568
C21	H36	1.092143
C22	H37	1.104018
C22	C23	1.528330
C23	C24	1.511665
C23	H38	1.097422
C24	H44	1.091433
C24	H46	1.088582
C24	H45	1.090566
C25	C26	1.509135

Total SCF energy

	Value	Units
Total Energy	-1390.01696709	Eh
Nuclear Repulsion	2666.95569669	Eh
Electronic Energy	-4056.97266378	Eh
One Electron Energy	-7207.38507192	Eh
Two Electron Energy	3150.41240814	Eh
Potential Energy	-2774.36677871	Eh
Kinetic Energy	1384.34981162	Eh
Virial Ratio	2.00409373
Dispersion correction	-0.029160166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.93902	6.24350	0.30448
y	5.96751	-5.39095	0.57656
z	4.05474	-3.80224	0.25250
μ [Debye]			1.77723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.01696709	Eh
Final Single Point Energy	-1390.04612726
Nuclear Repulsion	2666.95569669	Eh
Dispersion correction	-0.029160166	Eh

Report data

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