MYCLOBUTANIL_6

Title:	MYCLOBUTANIL_6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285576
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_6
Cl	2.163130	4.175263	0.205765
N	1.329875	-2.238313	-0.604740
N	2.362025	-1.575127	-1.174019
N	3.047973	-2.782475	0.510947
N	-0.931494	-2.333391	2.099745
C	-0.830321	-1.046804	-0.175062
C	-2.249638	-0.888839	-0.769259
C	-0.037188	-2.023744	-1.081567
C	-3.165371	-0.000821	0.062629
C	-0.087730	0.282337	-0.043648
C	-4.557950	0.121597	-0.546462
C	-0.932051	-1.721271	1.128996
C	0.414776	0.730836	1.170114
C	0.110423	1.063109	-1.179588
C	-5.478394	1.007396	0.281655
C	1.106534	1.930273	1.254158
C	0.798749	2.258846	-1.108885
C	1.732033	-2.968430	0.413377
C	1.300021	2.687974	0.112512
C	3.402475	-1.916840	-0.484124
H	-2.694600	-1.882047	-0.876876
H	-2.148005	-0.478604	-1.776761
H	0.061078	-1.615853	-2.083657
H	-0.534202	-2.990817	-1.135587
H	-2.720831	0.993207	0.161046
H	-3.247735	-0.406017	1.076158
H	-4.998439	-0.874626	-0.646912
H	-4.474483	0.523263	-1.560707
H	0.256631	0.158265	2.075646
H	-0.274882	0.750404	-2.142496
H	-5.606405	0.609420	1.289737
H	-6.465821	1.082351	-0.172357
H	-5.077049	2.018281	0.372042
H	1.484948	2.278917	2.205127
H	0.946928	2.860972	-1.994511
H	1.113288	-3.579143	1.051732
H	4.407758	-1.574479	-0.664353
H	3.654682	-3.208729	1.194428

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	1.722116
N2	C8	1.463648
N2	N3	1.352490
N2	C18	1.315813
N3	C20	1.294318
N4	C20	1.365709
N4	C18	1.332590
N4	H38	1.008432
N5	C12	1.147626
C6	C8	1.550878
C6	C7	1.546766
C6	C10	1.528178
C6	C12	1.471673
C7	C9	1.522886
C7	H21	1.093634
C7	H22	1.092558
C8	H24	1.088656
C8	H23	1.086377
C9	C11	1.524878
C9	H26	1.094627
C9	H25	1.093340
C10	C14	1.392562
C10	C13	1.388122
C11	C15	1.522378
C11	H28	1.094073
C11	H27	1.093883
C13	C16	1.387170
C13	H29	1.082975
C14	C17	1.381513
C14	H30	1.083253
C15	H33	1.091392
C15	H31	1.091330
C15	H32	1.089384
C16	C19	1.383800
C16	H34	1.081246
C17	C19	1.388249
C17	H35	1.081132
C18	H36	1.078570
C20	H37	1.077166

Total SCF energy

	Value	Units
Total Energy	-1261.45979672	Eh
Nuclear Repulsion	1657.75625212	Eh
Electronic Energy	-2919.21604884	Eh
One Electron Energy	-4993.42432956	Eh
Two Electron Energy	2074.20828072	Eh
Potential Energy	-2518.66357373	Eh
Kinetic Energy	1257.20377701	Eh
Virial Ratio	2.00338531
Dispersion correction	-0.019712996	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-29.15924	31.87036	2.71112
y	-11.29020	7.46567	-3.82453
z	-3.87424	3.22980	-0.64444
μ [Debye]			12.02796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.45979672	Eh
Final Single Point Energy	-1261.47957031
Nuclear Repulsion	1657.75625212	Eh
Zero point vibrational energy	0.31642262	Eh
Dispersion correction	-0.019712996	Eh


Total enthalpy	-1261.14318692	Eh
Final Gibbs free energy	-1261.20902597	Eh

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