MYCLOBUTANIL_2

Title:	MYCLOBUTANIL_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285580
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_2
Cl	-4.184878	-2.145449	-0.556415
N	0.051303	2.433563	0.191994
N	-1.262316	2.253775	-0.040320
N	-0.533045	3.689580	-1.514361
N	2.025947	-0.597204	3.252714
C	1.124453	0.285398	0.958929
C	2.253503	0.217497	-0.088013
C	0.770210	1.768077	1.276934
C	2.819303	-1.178299	-0.329385
C	-0.164303	-0.446495	0.569696
C	3.876261	-1.185571	-1.428638
C	1.633886	-0.238478	2.236917
C	-1.125698	-0.709513	1.545020
C	-0.463527	-0.745223	-0.754741
C	4.467663	-2.569343	-1.658034
C	-2.364797	-1.228576	1.206291
C	-1.696484	-1.273728	-1.105184
C	0.457642	3.316363	-0.716131
C	-2.650302	-1.503620	-0.125232
C	-1.585136	3.014738	-1.080737
H	3.061738	0.870603	0.252593
H	1.890084	0.643746	-1.027934
H	1.672836	2.351646	1.449977
H	0.149551	1.836964	2.169262
H	2.018510	-1.875400	-0.589019
H	3.256007	-1.552015	0.600464
H	4.673677	-0.483298	-1.168424
H	3.434721	-0.815262	-2.359636
H	-0.905422	-0.528020	2.591335
H	0.260019	-0.574368	-1.539932
H	4.947518	-2.946930	-0.753905
H	5.217266	-2.550961	-2.448142
H	3.696854	-3.285441	-1.948311
H	-3.100417	-1.437509	1.971020
H	-1.915797	-1.513181	-2.136744
H	1.475943	3.671851	-0.758923
H	-2.583004	3.051807	-1.489911
H	-1.787003	1.541166	0.456153

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	1.718367
N2	C8	1.461778
N2	N3	1.346064
N2	C18	1.330090
N3	C20	1.328813
N3	H38	1.014689
N4	C18	1.325867
N4	C20	1.323003
N5	C12	1.146403
C6	C8	1.557226
C6	C7	1.541250
C6	C10	1.532339
C6	C12	1.472149
C7	C9	1.525332
C7	H22	1.094172
C7	H21	1.093528
C8	H24	1.089134
C8	H23	1.088683
C9	C11	1.524982
C9	H26	1.093157
C9	H25	1.092991
C10	C13	1.394531
C10	C14	1.390290
C11	C15	1.522236
C11	H28	1.094917
C11	H27	1.093970
C13	C16	1.385471
C13	H29	1.084544
C14	C17	1.386474
C14	H30	1.081312
C15	H33	1.091423
C15	H31	1.091000
C15	H32	1.089272
C16	C19	1.389286
C16	H34	1.081481
C17	C19	1.386696
C17	H35	1.081458
C18	H36	1.079416
C20	H37	1.079138

Total SCF energy

	Value	Units
Total Energy	-1261.43722844	Eh
Nuclear Repulsion	1667.66489244	Eh
Electronic Energy	-2929.10212088	Eh
One Electron Energy	-5011.24835249	Eh
Two Electron Energy	2082.14623161	Eh
Potential Energy	-2518.61875433	Eh
Kinetic Energy	1257.18152589	Eh
Virial Ratio	2.00338511
Dispersion correction	-0.020768754	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	31.14248	-31.68936	-0.54688
y	-0.42497	3.56836	3.14339
z	-5.88235	5.18019	-0.70216
μ [Debye]			8.30394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.43722844	Eh
Final Single Point Energy	-1261.45812873
Nuclear Repulsion	1667.66489244	Eh
Zero point vibrational energy	0.31620002	Eh
Dispersion correction	-0.020768754	Eh


Total enthalpy	-1261.12196224	Eh
Final Gibbs free energy	-1261.18778458	Eh

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