kasugamycin_CONF33_gas

Title:	kasugamycin_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/446385
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_CONF33_gas
O	0.761747	-0.109282	0.268302
O	-1.019020	-0.824168	1.521684
O	2.198166	1.223058	2.319438
O	2.223478	-1.947219	-1.277471
O	4.532063	-0.265996	2.260968
O	4.875447	-1.325800	-1.795457
O	6.334847	0.119815	0.187860
O	-6.821773	1.590115	-1.699151
O	-5.496904	3.014480	-0.562434
N	-1.825124	-2.547051	-0.743308
N	-3.730732	1.025913	-0.149582
N	-5.066401	-0.388333	-1.391488
C	2.140738	-0.377829	0.497327
C	2.758440	0.890912	1.076869
C	2.831021	-0.774164	-0.796291
C	4.259676	0.724367	1.298291
C	4.319217	-0.976593	-0.553753
C	4.954902	0.292971	0.011775
C	-0.146009	-1.142020	0.459144
C	-0.937161	-1.386437	-0.830311
C	-1.786256	-0.150825	-1.114965
C	-2.703000	0.022987	0.091070
C	-1.865241	0.293306	1.345103
C	-2.690498	0.435385	2.606920
C	-4.796745	0.777237	-0.850020
C	-5.756810	1.945300	-1.018097
H	2.246335	-1.189369	1.229676
H	2.615576	1.704837	0.347072
H	2.713040	0.048674	-1.521769
H	4.669995	1.695909	1.608434
H	4.444552	-1.793674	0.174787
H	4.839447	1.094165	-0.727658
H	0.353853	-2.064488	0.772256
H	-0.215728	-1.530699	-1.633704
H	-2.345959	-0.306066	-2.039893
H	-1.168038	0.738920	-1.254930
H	-3.229688	-0.918979	0.279463
H	-1.275579	1.208982	1.187923
H	1.241720	1.168846	2.251000
H	2.783552	-2.295859	-1.979628
H	4.168623	0.016529	3.105150
H	5.831541	-1.376974	-1.696442
H	6.472851	-0.363352	1.010351
H	-3.323727	1.322599	2.579460
H	-3.326406	-0.435535	2.766964
H	-2.038289	0.535509	3.472960
H	-1.876599	-2.913497	0.198393
H	-1.488764	-3.299468	-1.326417
H	-5.925596	-0.529188	-1.899803
H	-4.421533	-1.170091	-1.344341
H	-7.436569	2.332901	-1.808804
H	-3.617927	1.979074	0.179067

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	1.423442
O1	C19	1.388160
O2	C23	1.412805
O2	C19	1.411442
O3	C14	1.402928
O3	H39	0.960423
O4	C15	1.405952
O4	H40	0.963461
O5	H41	0.961536
O5	C16	1.407750
O6	C17	1.404694
O6	H42	0.962569
O7	C18	1.401869
O7	H43	0.963840
O8	C26	1.313064
O8	H51	0.970427
O9	C26	1.190935
N10	C20	1.463924
N10	H47	1.011797
N10	H48	1.009597
N11	H52	1.014520
N11	C25	1.299553
N11	C22	1.456024
N12	H49	1.008187
N12	H50	1.014506
N12	C25	1.313185
C13	H27	1.098218
C13	C15	1.518888
C13	C14	1.525493
C14	C16	1.526589
C14	H28	1.102492
C15	C17	1.521358
C15	H29	1.103313
C16	H30	1.099293
C16	C18	1.524652
C17	H31	1.101862
C17	C18	1.528303
C18	H32	1.096359
C19	H33	1.094919
C19	C20	1.532434
C20	H34	1.089366
C20	C21	1.526017
C21	H35	1.092181
C21	C22	1.524844
C21	H36	1.092442
C22	C23	1.532159
C22	H37	1.095533
C23	C24	1.514403
C23	H38	1.100395
C24	H46	1.088773
C24	H44	1.090359
C24	H45	1.090181
C25	C26	1.521297

Total SCF energy

	Value	Units
Total Energy	-1390.40686879	Eh
Nuclear Repulsion	2672.78665930	Eh
Electronic Energy	-4063.19352808	Eh
One Electron Energy	-7195.65642107	Eh
Two Electron Energy	3132.46289298	Eh
Potential Energy	-2775.09932715	Eh
Kinetic Energy	1384.69245836	Eh
Virial Ratio	2.00412684

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.97245	-8.63811	-6.66566
y	-5.76688	6.00862	0.24175
z	2.51505	-3.86179	-1.34674
μ [Debye]			17.29603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.40686879	Eh
Dispersion correction	-0.02968936	Eh
Final Single Point Energy	-1390.43655814	Eh
Nuclear Repulsion	2672.7866593	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License