kasugamycin_CONF91_gas

Title:	kasugamycin_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/446392
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H26N3O9
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
kasugamycin_CONF91_gas
O	0.810355	-0.575069	-0.794024
O	-0.591755	-1.208755	0.959061
O	1.496988	1.984955	0.062823
O	2.688916	-2.667471	-0.359243
O	3.579740	1.289466	1.814056
O	5.352764	-1.977120	-0.233744
O	6.042177	0.620953	0.760789
O	-6.814848	1.815093	-0.454778
O	-5.123039	3.052553	0.369935
N	-2.125733	-2.745684	-1.045564
N	-3.485132	0.924193	0.177284
N	-5.232162	-0.312358	-0.684892
C	2.024222	-0.391575	-0.077101
C	2.472589	1.047274	-0.334924
C	3.116835	-1.344863	-0.543942
C	3.758845	1.368772	0.418642
C	4.395105	-1.065529	0.238912
C	4.858936	0.378471	0.050000
C	-0.072626	-1.533777	-0.313050
C	-1.204233	-1.648478	-1.339132
C	-1.998257	-0.342501	-1.331608
C	-2.521719	-0.164474	0.090145
C	-1.352752	-0.025462	1.071397
C	-1.790724	0.086794	2.517111
C	-4.721093	0.796936	-0.203025
C	-5.584491	2.040652	-0.055272
H	1.854380	-0.526621	0.997744
H	2.690137	1.151439	-1.408873
H	3.316298	-1.150520	-1.612054
H	4.086065	2.375678	0.124268
H	4.185149	-1.235894	1.307579
H	5.103526	0.520866	-1.009019
H	0.414808	-2.499804	-0.166186
H	-0.754951	-1.792856	-2.323276
H	-2.807598	-0.411670	-2.062024
H	-1.376849	0.508627	-1.618015
H	-3.055655	-1.073229	0.389678
H	-0.747445	0.852187	0.806964
H	0.856300	2.067209	-0.645066
H	3.448252	-3.242672	-0.502096
H	3.030673	2.023682	2.100646
H	6.193123	-1.788738	0.195454
H	5.809133	0.766429	1.684485
H	-2.432149	-0.746115	2.807658
H	-0.919079	0.082997	3.169386
H	-2.328173	1.016566	2.707834
H	-1.932391	-3.165135	-0.145324
H	-2.044521	-3.482089	-1.730921
H	-6.206514	-0.357547	-0.939571
H	-4.672711	-1.144679	-0.836869
H	-7.368014	2.607216	-0.364532
H	-3.205505	1.841501	0.507824

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	1.421662
O1	C19	1.389285
O2	C19	1.411878
O2	C23	1.411353
O3	H39	0.958308
O3	C14	1.410406
O4	C15	1.402327
O4	H40	0.963252
O5	C16	1.409095
O5	H41	0.960563
O6	C17	1.404106
O6	H42	0.962238
O7	H43	0.963684
O7	C18	1.401456
O8	C26	1.313111
O8	H51	0.970359
O9	C26	1.190665
N10	H48	1.009258
N10	C20	1.462602
N10	H47	1.011806
N11	C25	1.299396
N11	H52	1.014348
N11	C22	1.456349
N12	H49	1.008100
N12	H50	1.014318
N12	C25	1.312982
C13	C14	1.528984
C13	H27	1.096529
C13	C15	1.523319
C14	H28	1.100702
C14	C16	1.525017
C15	H29	1.103820
C15	C17	1.524750
C16	H30	1.098903
C16	C18	1.525383
C17	H31	1.102341
C17	C18	1.528386
C18	H32	1.096185
C19	H33	1.091957
C19	C20	1.531840
C20	C21	1.528433
C20	H34	1.091439
C21	H35	1.092394
C21	C22	1.525479
C21	H36	1.092060
C22	C23	1.532535
C22	H37	1.095739
C23	C24	1.514764
C23	H38	1.098449
C24	H45	1.088688
C24	H46	1.090735
C24	H44	1.090679
C25	C26	1.521222

Total SCF energy

	Value	Units
Total Energy	-1390.40540767	Eh
Nuclear Repulsion	2699.17471871	Eh
Electronic Energy	-4089.58012638	Eh
One Electron Energy	-7248.64443202	Eh
Two Electron Energy	3159.06430563	Eh
Potential Energy	-2775.09591383	Eh
Kinetic Energy	1384.69050616	Eh
Virial Ratio	2.00412720

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.09044	-8.83118	-6.74074
y	-5.78059	6.54368	0.76309
z	0.34084	-1.23199	-0.89115
μ [Debye]			17.39118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.40540767	Eh
Dispersion correction	-0.03006712	Eh
Final Single Point Energy	-1390.43547479	Eh
Nuclear Repulsion	2699.17471871	Eh

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