ametoctradin_CONF19_gas

Title:	ametoctradin_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/243585
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF19_gas
N	-0.121711	-2.578389	1.513752
N	0.494738	-2.711818	-0.755119
N	0.561054	-0.987516	3.010157
N	-0.881355	-3.229241	2.407750
N	-0.995557	-4.224847	0.378654
C	0.554720	1.900545	-0.324756
C	1.290246	1.573350	0.967600
C	-0.337759	3.128773	-0.199688
C	2.138663	0.296486	0.897990
C	-1.081996	3.464828	-1.485376
C	1.334330	-0.958270	0.689009
C	-2.004296	4.668991	-1.346067
C	1.229723	-1.636756	-0.551916
C	-2.753519	5.008296	-2.628185
C	0.618705	-1.475679	1.758097
C	2.026121	-1.187964	-1.747210
C	-0.187342	-3.182049	0.281342
C	-3.681132	6.204605	-2.473036
C	3.435515	-1.777381	-1.732734
C	-1.373563	-4.199167	1.660742
H	-0.054870	1.044141	-0.629199
H	1.281158	2.060068	-1.129341
H	1.941689	2.410909	1.235379
H	0.558859	1.489332	1.777658
H	-1.062889	2.965539	0.604990
H	0.263985	3.990657	0.108634
H	2.731991	0.208811	1.816188
H	2.883069	0.403571	0.108468
H	-0.359114	3.649856	-2.287225
H	-1.666398	2.595041	-1.803640
H	-1.421945	5.539783	-1.025423
H	-2.726854	4.480921	-0.544409
H	-3.330358	4.136915	-2.952104
H	-2.032847	5.204715	-3.427726
H	2.073577	-0.099893	-1.807447
H	1.499912	-1.532988	-2.636639
H	-4.202274	6.431683	-3.403272
H	-4.438294	6.022251	-1.708700
H	-3.128789	7.098720	-2.179177
H	4.005707	-1.450545	-0.862007
H	3.988380	-1.478560	-2.623170
H	3.393837	-2.865768	-1.712947
H	0.103032	-1.544227	3.712744
H	1.224812	-0.299180	3.309672
H	-2.048488	-4.927969	2.083624

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	1.373880
N1	C15	1.350515
N1	N4	1.341603
N2	C17	1.326877
N2	C13	1.318049
N3	C15	1.345095
N3	H43	1.006648
N3	H44	1.002043
N4	C20	1.319487
N5	C20	1.336899
N5	C17	1.322917
C6	C8	1.523386
C6	C7	1.522576
C6	H22	1.095681
C6	H21	1.094401
C7	C9	1.534614
C7	H24	1.094614
C7	H23	1.094344
C8	C10	1.523094
C8	H26	1.095446
C8	H25	1.095429
C9	C11	1.505004
C9	H27	1.096728
C9	H28	1.090391
C10	C12	1.523172
C10	H29	1.095334
C10	H30	1.095147
C11	C13	1.418161
C11	C15	1.386644
C12	C14	1.523250
C12	H31	1.095547
C12	H32	1.095498
C13	C16	1.504790
C14	C18	1.521740
C14	H34	1.094173
C14	H33	1.094062
C16	C19	1.527748
C16	H35	1.090770
C16	H36	1.089505
C18	H39	1.091273
C18	H38	1.091218
C18	H37	1.090180
C19	H40	1.090920
C19	H41	1.089876
C19	H42	1.089364
C20	H45	1.079586

Total SCF energy

	Value	Units
Total Energy	-860.51353345	Eh
Nuclear Repulsion	1550.99792515	Eh
Electronic Energy	-2411.51145859	Eh
One Electron Energy	-4243.71284621	Eh
Two Electron Energy	1832.20138761	Eh
Potential Energy	-1717.11273676	Eh
Kinetic Energy	856.59920331	Eh
Virial Ratio	2.00456962
Dispersion correction	-0.018805428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56253	1.65027	1.08774
y	43.01571	-41.19609	1.81962
z	-15.02270	16.12531	1.10261
μ [Debye]			6.07376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51353345	Eh
Nuclear Repulsion	1550.99792515	Eh
Dispersion correction	-0.018805428	Eh

Report data

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