MYCLOBUTANIL_1

Title:	MYCLOBUTANIL_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285581
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_1
Cl	2.304274	4.114627	0.217925
N	1.299415	-2.203955	-0.654467
N	1.620664	-2.882270	0.464810
N	3.485272	-2.176307	-0.429831
N	-0.952198	-2.366775	2.035146
C	-0.857845	-1.001635	-0.191168
C	-2.274629	-0.814279	-0.781375
C	-0.073467	-1.978881	-1.105544
C	-3.175628	0.068468	0.072313
C	-0.082633	0.305937	-0.046756
C	-4.567466	0.224718	-0.530976
C	-0.969750	-1.702487	1.098877
C	0.461001	0.715862	1.162945
C	0.117026	1.100155	-1.174312
C	-5.473782	1.103575	0.319690
C	1.194455	1.889649	1.251535
C	0.848606	2.270572	-1.098331
C	2.454491	-1.790473	-1.167979
C	1.390957	2.661230	0.119125
C	2.944409	-2.840636	0.577985
H	-2.732742	-1.799047	-0.909234
H	-2.169687	-0.384328	-1.780227
H	0.009983	-1.560125	-2.105766
H	-0.574862	-2.943769	-1.176437
H	-2.715935	1.053226	0.192554
H	-3.262594	-0.358324	1.076834
H	-5.021832	-0.762622	-0.654120
H	-4.479662	0.649068	-1.535555
H	0.305627	0.132736	2.062366
H	-0.312685	0.825927	-2.130855
H	-5.607190	0.683213	1.317880
H	-6.460167	1.203494	-0.131488
H	-5.058106	2.106183	0.433846
H	1.607170	2.206740	2.199216
H	0.993572	2.886607	-1.975070
H	2.505936	-1.215692	-2.079775
H	3.473235	-3.301947	1.397790
H	0.902111	-3.192235	1.115264

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	1.719381
N2	C8	1.462509
N2	N3	1.347625
N2	C18	1.329986
N3	C20	1.329226
N3	H38	1.017589
N4	C18	1.325232
N4	C20	1.322709
N5	C12	1.148123
C6	C8	1.551239
C6	C7	1.546196
C6	C10	1.526942
C6	C12	1.472390
C7	C9	1.523097
C7	H21	1.093610
C7	H22	1.092509
C8	H24	1.089693
C8	H23	1.087550
C9	C11	1.524987
C9	H26	1.094887
C9	H25	1.093400
C10	C14	1.393567
C10	C13	1.388147
C11	C15	1.522311
C11	H28	1.094057
C11	H27	1.093825
C13	C16	1.386931
C13	H29	1.083114
C14	C17	1.382338
C14	H30	1.083894
C15	H33	1.091348
C15	H31	1.091277
C15	H32	1.089266
C16	C19	1.384306
C16	H34	1.081194
C17	C19	1.388869
C17	H35	1.081289
C18	H36	1.079070
C20	H37	1.079141

Total SCF energy

	Value	Units
Total Energy	-1261.44664071	Eh
Nuclear Repulsion	1658.43498264	Eh
Electronic Energy	-2919.88162335	Eh
One Electron Energy	-4993.53727755	Eh
Two Electron Energy	2073.65565420	Eh
Potential Energy	-2518.63914909	Eh
Kinetic Energy	1257.19250838	Eh
Virial Ratio	2.00338384
Dispersion correction	-0.019879841	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-31.63249	32.40239	0.76990
y	-9.63673	6.64298	-2.99375
z	-4.94071	3.72533	-1.21538
μ [Debye]			8.44261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.44664071	Eh
Final Single Point Energy	-1261.46661826
Nuclear Repulsion	1658.43498264	Eh
Zero point vibrational energy	0.3160097	Eh
Dispersion correction	-0.019879841	Eh


Total enthalpy	-1261.13060392	Eh
Final Gibbs free energy	-1261.19649685	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License