ametoctradin_CONF988_gas

Title:	ametoctradin_CONF988_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423521
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF988_gas
N	-0.120141	-2.685984	1.712295
N	-0.950966	-2.321131	-0.462999
N	1.168484	-1.238097	2.931744
N	-0.155713	-3.617153	2.677179
N	-1.344698	-4.285597	0.871556
C	0.944625	3.135987	1.142390
C	0.285103	1.762113	1.240222
C	1.049263	3.702924	-0.273028
C	1.139252	0.640868	0.642302
C	-0.289976	4.117910	-0.875905
C	0.459123	-0.698712	0.652847
C	-0.163501	4.705209	-2.281813
C	-0.322956	-1.163686	-0.433476
C	0.092901	3.678103	-3.384874
C	0.535926	-1.506242	1.775472
C	-0.454519	-0.333927	-1.681010
C	-0.842227	-3.089429	0.614003
C	-1.134048	2.847463	-3.737618
C	0.672892	-0.609293	-2.673681
C	-0.903069	-4.542923	2.106995
H	1.946609	3.079492	1.580906
H	0.388937	3.844134	1.764286
H	0.076183	1.530757	2.288495
H	-0.690918	1.770763	0.747743
H	1.700571	4.581928	-0.247648
H	1.555308	2.988541	-0.929750
H	2.095017	0.592172	1.178390
H	1.424311	0.894903	-0.378602
H	-0.985088	3.272519	-0.889277
H	-0.747648	4.862132	-0.216964
H	0.642836	5.445277	-2.279268
H	-1.074500	5.259790	-2.526496
H	0.915705	3.015873	-3.098199
H	0.435077	4.199158	-4.282433
H	-0.486353	0.730832	-1.441210
H	-1.409494	-0.583850	-2.142699
H	-1.942673	3.480200	-4.107292
H	-0.909573	2.116419	-4.514933
H	-1.520462	2.296588	-2.879446
H	1.652709	-0.374571	-2.255403
H	0.544509	-0.009918	-3.575232
H	0.679027	-1.659130	-2.963775
H	1.252681	-1.979109	3.607560
H	1.809714	-0.470228	2.985513
H	-1.135530	-5.458546	2.629593

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C17	1.374926
N1	N4	1.341396
N1	C15	1.351372
N2	C17	1.327418
N2	C13	1.317174
N3	H43	1.006437
N3	C15	1.344989
N3	H44	1.001843
N4	C20	1.319356
N5	C17	1.322735
N5	C20	1.336998
C6	H21	1.095199
C6	H22	1.094082
C6	C7	1.527112
C6	C8	1.528324
C7	C9	1.531101
C7	H23	1.093640
C7	H24	1.093265
C8	H25	1.094301
C8	H26	1.094399
C8	C10	1.526183
C9	H28	1.089971
C9	C11	1.502385
C9	H27	1.096927
C10	C12	1.528886
C10	H30	1.094319
C10	H29	1.094553
C11	C15	1.385024
C11	C13	1.417020
C12	C14	1.528866
C12	H32	1.094234
C12	H31	1.094480
C13	C16	1.504045
C14	H33	1.094412
C14	H34	1.092792
C14	C18	1.523087
C16	H35	1.091892
C16	H36	1.089769
C16	C19	1.527180
C18	H38	1.090428
C18	H37	1.091279
C18	H39	1.090522
C19	H42	1.089197
C19	H41	1.090196
C19	H40	1.090913
C20	H45	1.079589

Total SCF energy

	Value	Units
Total Energy	-860.50940066	Eh
Nuclear Repulsion	1602.79419393	Eh
Electronic Energy	-2463.30359459	Eh
One Electron Energy	-4347.12056829	Eh
Two Electron Energy	1883.81697371	Eh
Potential Energy	-1717.10278663	Eh
Kinetic Energy	856.59338597	Eh
Virial Ratio	2.00457161
Dispersion correction	-0.022088646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.87163	-4.42434	1.44730
y	40.87675	-38.94321	1.93354
z	-20.55227	21.22539	0.67312
μ [Debye]			6.37293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50940066	Eh
Final Single Point Energy	-860.53148931
Nuclear Repulsion	1602.79419393	Eh
Dispersion correction	-0.022088646	Eh

Report data

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