MYCLOBUTANIL_7

Title:	MYCLOBUTANIL_7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285575
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_7
Cl	5.410488	-1.022025	-0.267904
N	-2.666778	-1.377554	-0.439560
N	-3.434753	-0.872930	-1.432952
N	-4.669096	-1.552513	0.235500
N	-1.517153	-0.294492	2.581190
C	-0.540152	-0.154634	0.161423
C	-0.980476	1.187588	-0.465278
C	-1.206087	-1.368986	-0.543852
C	-0.345877	2.407178	0.190191
C	0.970742	-0.372051	0.082494
C	-0.816395	3.711517	-0.444231
C	-1.018682	-0.197536	1.551830
C	1.738515	-0.615359	1.212992
C	1.597303	-0.333691	-1.160449
C	-0.183049	4.935840	0.201683
C	3.106198	-0.814848	1.111273
C	2.960170	-0.534857	-1.273812
C	-3.401404	-1.787844	0.571558
C	3.712231	-0.775424	-0.132711
C	-4.652169	-0.987130	-1.007479
H	-2.069123	1.270247	-0.406585
H	-0.730462	1.159825	-1.528215
H	-0.837034	-2.298423	-0.114284
H	-0.981411	-1.356096	-1.606775
H	0.742418	2.337239	0.117464
H	-0.583907	2.416274	1.258697
H	-1.906150	3.778812	-0.369975
H	-0.583220	3.697355	-1.513095
H	1.281320	-0.641853	2.194294
H	1.032745	-0.131783	-2.062936
H	-0.427084	4.992153	1.263920
H	-0.532284	5.854765	-0.267915
H	0.904222	4.910242	0.112093
H	3.699812	-0.996928	1.996264
H	3.442386	-0.501078	-2.240823
H	-3.044994	-2.213598	1.495594
H	-5.531904	-0.685343	-1.551160
H	-5.477501	-1.755373	0.803443

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	1.721385
N2	C8	1.464435
N2	N3	1.353240
N2	C18	1.315436
N3	C20	1.294670
N4	C20	1.365629
N4	C18	1.332426
N4	H38	1.008578
N5	C12	1.147805
C6	C8	1.554199
C6	C7	1.545380
C6	C10	1.528496
C6	C12	1.471076
C7	C9	1.523074
C7	H21	1.093357
C7	H22	1.092297
C8	H23	1.088385
C8	H24	1.086486
C9	C11	1.524854
C9	H26	1.094736
C9	H25	1.092962
C10	C14	1.392465
C10	C13	1.388056
C11	C15	1.522268
C11	H27	1.094353
C11	H28	1.094094
C13	C16	1.385893
C13	H29	1.082905
C14	C17	1.382290
C14	H30	1.083501
C15	H31	1.091362
C15	H33	1.091256
C15	H32	1.089454
C16	C19	1.384314
C16	H34	1.081083
C17	C19	1.387653
C17	H35	1.081103
C18	H36	1.078025
C20	H37	1.077311

Total SCF energy

	Value	Units
Total Energy	-1261.45872441	Eh
Nuclear Repulsion	1621.66775383	Eh
Electronic Energy	-2883.12647824	Eh
One Electron Energy	-4921.54075144	Eh
Two Electron Energy	2038.41427320	Eh
Potential Energy	-2518.65773856	Eh
Kinetic Energy	1257.19901415	Eh
Virial Ratio	2.00338825
Dispersion correction	-0.018844952	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.25178	13.51038	-5.74140
y	21.14043	-23.09870	-1.95827
z	-2.01067	1.37166	-0.63900
μ [Debye]			15.50430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.45872441	Eh
Final Single Point Energy	-1261.47762043
Nuclear Repulsion	1621.66775383	Eh
Zero point vibrational energy	0.31634139	Eh
Dispersion correction	-0.018844952	Eh


Total enthalpy	-1261.14128719	Eh
Final Gibbs free energy	-1261.20726194	Eh

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