Cycluron_0b

Title:	Cycluron_0b
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285394
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_0b
C	-4.282359	-0.919298	-0.622377
N	-3.302960	0.026358	-0.091692
C	-3.747167	1.258672	0.552538
C	-2.003717	-0.224517	-0.199837
O	-1.569613	-1.295030	-0.827372
N	-1.076911	0.562788	0.296053
C	0.384021	0.327767	0.213577
C	1.040800	1.702296	0.137272
C	2.548069	1.713937	-0.133754
C	3.027424	0.767353	-1.246433
C	3.648600	-0.550418	-0.776134
C	2.767835	-1.553029	-0.025806
C	2.249460	-1.085743	1.344235
C	0.803638	-0.578273	1.369555
H	-5.269443	-0.617202	-0.289436
H	-4.109255	-1.925086	-0.234882
H	-4.285517	-0.926322	-1.714616
H	-4.823762	1.338374	0.448847
H	-3.299246	2.129491	0.071504
H	-3.507059	1.255789	1.617627
H	-1.375999	1.354046	0.840364
H	0.548698	-0.191691	-0.728732
H	0.837216	2.251124	1.063897
H	0.545537	2.250406	-0.669733
H	3.099122	1.511335	0.784552
H	2.802406	2.740407	-0.400190
H	3.789544	1.285039	-1.830445
H	2.214451	0.570869	-1.954183
H	4.507436	-0.312526	-0.140261
H	4.061037	-1.056274	-1.652013
H	3.369403	-2.450594	0.124285
H	1.933672	-1.874455	-0.659557
H	2.923192	-0.331972	1.751816
H	2.293482	-1.917964	2.047846
H	0.610538	-0.061509	2.314658
H	0.140483	-1.447820	1.349916
H	-2.274633	-1.802067	-1.238209

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	1.461203
C1	H17	1.092266
C1	H16	1.091662
C1	H15	1.084641
N2	C3	1.459777
N2	C4	1.327654
C3	H20	1.091822
C3	H19	1.091033
C3	H18	1.084510
C4	O5	1.314627
C4	N6	1.313288
O5	H37	0.960691
N6	C7	1.482012
N6	H21	1.005891
C7	C14	1.527505
C7	C8	1.525290
C7	H22	1.088532
C8	C9	1.531486
C8	H23	1.096035
C8	H24	1.094060
C9	C10	1.537484
C9	H26	1.090558
C9	H25	1.089951
C10	C11	1.530869
C10	H28	1.095646
C10	H27	1.090823
C11	C12	1.531002
C11	H29	1.094772
C11	H30	1.092318
C12	C13	1.537557
C12	H32	1.095802
C12	H31	1.090887
C13	C14	1.532504
C13	H34	1.090687
C13	H33	1.090049
C14	H35	1.094327
C14	H36	1.093742

Total SCF energy

	Value	Units
Total Energy	-617.61016814	Eh
Nuclear Repulsion	988.66063526	Eh
Electronic Energy	-1606.27080340	Eh
One Electron Energy	-2782.28666178	Eh
Two Electron Energy	1176.01585838	Eh
Potential Energy	-1231.77400581	Eh
Kinetic Energy	614.16383767	Eh
Virial Ratio	2.00561142
Dispersion correction	-0.016078206	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.86641	-8.64087	-3.77446
y	1.68576	-1.61100	0.07476
z	1.06412	-1.15104	-0.08692
μ [Debye]			9.59834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-617.61016814	Eh
Nuclear Repulsion	988.66063526	Eh
Zero point vibrational energy	0.34461396	Eh
Dispersion correction	-0.016078206	Eh

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