MYCLOBUTANIL_3

Title:	MYCLOBUTANIL_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285579
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_3
Cl	2.390658	4.065859	0.164514
N	1.220218	-2.309007	-0.592749
N	2.262019	-1.456539	-0.639269
N	2.952936	-3.276781	0.350151
N	-1.014515	-2.275282	2.105746
C	-0.876357	-0.995863	-0.171005
C	-2.292457	-0.786321	-0.756827
C	-0.114361	-1.981549	-1.091187
C	-3.168417	0.138403	0.078091
C	-0.093192	0.311617	-0.046457
C	-4.562650	0.303387	-0.517352
C	-0.982958	-1.673266	1.130088
C	0.391842	0.771679	1.170758
C	0.185156	1.048752	-1.198581
C	-5.442880	1.227039	0.313031
C	1.151021	1.930669	1.242561
C	0.949348	2.202127	-1.139766
C	1.675507	-3.400621	0.016961
C	1.437257	2.638353	0.086354
C	3.290925	-2.065615	-0.057344
H	-2.773989	-1.763040	-0.854929
H	-2.185336	-0.384528	-1.767944
H	-0.010914	-1.569687	-2.093536
H	-0.646658	-2.927871	-1.165559
H	-2.690889	1.118612	0.164166
H	-3.252350	-0.257035	1.094970
H	-5.037489	-0.678149	-0.603336
H	-4.477321	0.692902	-1.536243
H	0.180229	0.228764	2.083381
H	-0.207830	0.743699	-2.161800
H	-5.572608	0.842516	1.325982
H	-6.432298	1.330779	-0.130605
H	-5.007376	2.224915	0.389272
H	1.518604	2.283903	2.196221
H	1.155211	2.771640	-2.035786
H	1.051134	-4.261975	0.199353
H	4.259397	-1.601710	0.048825
H	2.138927	-0.502244	-0.960951

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	1.718388
N2	C8	1.461770
N2	N3	1.346928
N2	C18	1.330660
N3	C20	1.329759
N3	H38	1.014549
N4	C18	1.325963
N4	C20	1.321821
N5	C12	1.146877
C6	C8	1.548854
C6	C7	1.546750
C6	C10	1.529171
C6	C12	1.470742
C7	C9	1.522993
C7	H21	1.093379
C7	H22	1.093284
C8	H23	1.088593
C8	H24	1.088300
C9	C11	1.525011
C9	H26	1.094285
C9	H25	1.093733
C10	C14	1.395792
C10	C13	1.388714
C11	C15	1.522325
C11	H28	1.094140
C11	H27	1.093745
C13	C16	1.387359
C13	H29	1.082782
C14	C17	1.384819
C14	H30	1.084106
C15	H33	1.091436
C15	H31	1.091218
C15	H32	1.089276
C16	C19	1.385483
C16	H34	1.081369
C17	C19	1.389863
C17	H35	1.081470
C18	H36	1.079370
C20	H37	1.079082

Total SCF energy

	Value	Units
Total Energy	-1261.44472135	Eh
Nuclear Repulsion	1659.86774049	Eh
Electronic Energy	-2921.31246184	Eh
One Electron Energy	-4996.06030105	Eh
Two Electron Energy	2074.74783921	Eh
Potential Energy	-2518.63373245	Eh
Kinetic Energy	1257.18901110	Eh
Virial Ratio	2.00338510
Dispersion correction	-0.020343088	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-31.10240	32.43590	1.33349
y	-7.53766	5.81223	-1.72544
z	-5.97623	3.84559	-2.13064
μ [Debye]			7.74935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.44472135	Eh
Final Single Point Energy	-1261.46512094
Nuclear Repulsion	1659.86774049	Eh
Zero point vibrational energy	0.31599581	Eh
Dispersion correction	-0.020343088	Eh


Total enthalpy	-1261.12908616	Eh
Final Gibbs free energy	-1261.19500623	Eh

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