MYCLOBUTANIL_5

Title:	MYCLOBUTANIL_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285577
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C15H18ClN4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
MYCLOBUTANIL_5
Cl	-4.263952	-1.977965	-0.635350
N	0.109903	2.421222	0.324140
N	0.781838	3.128147	-0.612591
N	-1.366292	3.157459	-1.007928
N	1.977821	-0.799306	3.245628
C	1.114240	0.220176	0.994340
C	2.247565	0.143871	-0.049331
C	0.815787	1.702566	1.380229
C	2.703599	-1.271673	-0.383100
C	-0.199041	-0.441249	0.569927
C	3.806003	-1.285131	-1.436741
C	1.599325	-0.378472	2.248651
C	-1.116014	-0.859499	1.530550
C	-0.557785	-0.530325	-0.771812
C	4.281384	-2.693686	-1.764392
C	-2.366364	-1.332671	1.168208
C	-1.804044	-1.006753	-1.148084
C	-1.183599	2.424516	0.089978
C	-2.710830	-1.397183	-0.174357
C	-0.130870	3.573486	-1.416110
H	3.094501	0.713112	0.341469
H	1.934094	0.665375	-0.956904
H	1.735367	2.251351	1.569428
H	0.190042	1.740512	2.269771
H	1.858601	-1.870702	-0.733297
H	3.064208	-1.758332	0.527313
H	4.649536	-0.684358	-1.084830
H	3.443486	-0.797691	-2.347609
H	-0.852367	-0.833960	2.581664
H	0.138682	-0.243949	-1.549192
H	4.682547	-3.188958	-0.878824
H	5.066087	-2.679482	-2.519968
H	3.463797	-3.308081	-2.145895
H	-3.067324	-1.663569	1.922275
H	-2.067203	-1.090275	-2.193849
H	-1.942860	1.925040	0.670772
H	0.049156	4.190575	-2.280689
H	-2.253092	3.357478	-1.444254

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.721049
N2	C8	1.459473
N2	N3	1.352296
N2	C18	1.314530
N3	C20	1.294992
N4	C20	1.366001
N4	C18	1.332659
N4	H38	1.008366
N5	C12	1.146440
C6	C8	1.560598
C6	C7	1.542562
C6	C10	1.530463
C6	C12	1.472068
C7	C9	1.524183
C7	H21	1.092731
C7	H22	1.092666
C8	H24	1.088247
C8	H23	1.087469
C9	C11	1.525003
C9	H26	1.093493
C9	H25	1.093387
C10	C13	1.392325
C10	C14	1.391724
C11	C15	1.522291
C11	H28	1.094850
C11	H27	1.093763
C13	C16	1.385120
C13	H29	1.083975
C14	C17	1.386263
C14	H30	1.082311
C15	H33	1.091547
C15	H31	1.091081
C15	H32	1.089429
C16	C19	1.387552
C16	H34	1.081414
C17	C19	1.386665
C17	H35	1.081597
C18	H36	1.078552
C20	H37	1.077360

Total SCF energy

	Value	Units
Total Energy	-1261.45235844	Eh
Nuclear Repulsion	1667.34811384	Eh
Electronic Energy	-2928.80047228	Eh
One Electron Energy	-5011.70139959	Eh
Two Electron Energy	2082.90092731	Eh
Potential Energy	-2518.64979264	Eh
Kinetic Energy	1257.19743420	Eh
Virial Ratio	2.00338445
Dispersion correction	-0.020634538	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	29.02560	-30.55441	-1.52881
y	-0.35969	4.76021	4.40051
z	-7.22937	5.55135	-1.67802
μ [Debye]			12.58576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.45235844	Eh
Final Single Point Energy	-1261.4730951
Nuclear Repulsion	1667.34811384	Eh
Zero point vibrational energy	0.3165433	Eh
Dispersion correction	-0.020634538	Eh


Total enthalpy	-1261.1366481	Eh
Final Gibbs free energy	-1261.20226828	Eh

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