Cycluron_0a

Title:	Cycluron_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285395
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C11H23N2O
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

37
Cycluron_0a
C	-4.327650	-0.920847	-0.560803
N	-3.299898	0.018488	-0.111284
C	-3.741826	1.302231	0.418790
C	-2.013017	-0.255831	-0.183256
O	-1.682649	-1.417967	-0.700433
N	-1.078795	0.587082	0.225653
C	0.377350	0.340613	0.195735
C	1.054422	1.704324	0.093969
C	2.565873	1.688267	-0.152686
C	3.050366	0.707321	-1.233116
C	3.644568	-0.608001	-0.722154
C	2.743361	-1.580065	0.044289
C	2.210326	-1.070053	1.392979
C	0.774210	-0.535028	1.385579
H	-5.007371	-1.126523	0.264584
H	-3.875521	-1.848861	-0.888638
H	-4.883499	-0.481329	-1.387921
H	-4.825340	1.337142	0.368376
H	-3.350021	2.129492	-0.175744
H	-3.449996	1.419699	1.464254
H	-1.380138	1.450921	0.643252
H	0.588735	-0.184787	-0.740977
H	0.840590	2.275401	1.003888
H	0.578501	2.235962	-0.734950
H	3.100143	1.504195	0.779217
H	2.836670	2.703963	-0.442234
H	3.831062	1.199061	-1.814538
H	2.249270	0.508336	-1.954157
H	4.497894	-0.367443	-0.080406
H	4.060907	-1.141945	-1.579019
H	3.332259	-2.479544	0.227457
H	1.918530	-1.916452	-0.597395
H	2.890495	-0.316776	1.789493
H	2.230502	-1.883638	2.118721
H	0.579060	0.021909	2.306014
H	0.093796	-1.393792	1.411685
H	-0.731547	-1.563675	-0.682682

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	N2	1.463110
C1	H17	1.089159
C1	H15	1.088847
C1	H16	1.083100
N2	C3	1.457489
N2	C4	1.317761
C3	H20	1.091768
C3	H19	1.091486
C3	H18	1.085248
C4	N6	1.323057
C4	O5	1.314220
O5	H37	0.962362
N6	C7	1.477160
N6	H21	1.005691
C7	C14	1.529697
C7	C8	1.525939
C7	H22	1.094604
C8	C9	1.531529
C8	H23	1.095356
C8	H24	1.093731
C9	C10	1.537634
C9	H26	1.090324
C9	H25	1.089849
C10	C11	1.531088
C10	H28	1.096015
C10	H27	1.090571
C11	C12	1.531182
C11	H29	1.094474
C11	H30	1.092086
C12	C13	1.537271
C12	H32	1.097844
C12	H31	1.090603
C13	C14	1.532559
C13	H34	1.090426
C13	H33	1.089624
C14	H36	1.095956
C14	H35	1.093372

Total SCF energy

	Value	Units
Total Energy	-617.61291167	Eh
Nuclear Repulsion	990.39185336	Eh
Electronic Energy	-1608.00476503	Eh
One Electron Energy	-2785.16736131	Eh
Two Electron Energy	1177.16259629	Eh
Potential Energy	-1231.77654002	Eh
Kinetic Energy	614.16362835	Eh
Virial Ratio	2.00561623
Dispersion correction	-0.016329360	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.34262	-8.79064	-2.44802
y	2.24090	-1.80408	0.43682
z	1.22305	-1.05005	0.17300
μ [Debye]			6.33594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-617.61291167	Eh
Nuclear Repulsion	990.39185336	Eh
Zero point vibrational energy	0.34461524	Eh
Dispersion correction	-0.016329360	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License