Pencycuron_0b

Title:	Pencycuron_0b
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285199
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C19H22ClN2O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

45
Pencycuron_0b
Cl	1.290508	4.954006	-0.456588
C	0.455399	3.522430	0.009550
C	-0.141579	2.728462	-0.961103
C	-0.803212	1.573470	-0.585908
C	-0.874823	1.196484	0.751500
C	-1.592010	-0.062742	1.191044
N	-1.392744	-1.225750	0.315447
C	-2.553799	-1.966351	-0.263045
C	-3.771418	-1.991908	0.673083
C	-4.743435	-0.892536	0.180073
C	-4.090559	-0.268501	-1.067362
C	-3.085940	-1.319301	-1.543792
C	-0.169711	-1.655014	0.081602
O	-0.028676	-2.675357	-0.729855
N	0.914439	-1.110892	0.636009
C	2.247243	-1.505542	0.278249
C	3.015467	-0.656835	-0.507501
C	4.305309	-1.032238	-0.842788
C	4.812651	-2.250153	-0.409906
C	4.037959	-3.091969	0.372477
C	2.750927	-2.717412	0.731859
C	-0.274557	2.005556	1.709445
C	0.387655	3.168800	1.346962
H	-0.087980	3.019372	-2.001219
H	-1.260573	0.959424	-1.351862
H	-2.661112	0.121240	1.228320
H	-1.288432	-0.325095	2.208117
H	-2.191640	-2.971575	-0.446742
H	-3.495277	-1.892431	1.722354
H	-4.233779	-2.973390	0.579374
H	-4.943241	-0.144826	0.947858
H	-5.706018	-1.334701	-0.071256
H	-3.581073	0.663710	-0.812256
H	-4.818490	-0.018179	-1.836524
H	-2.292945	-0.932057	-2.184225
H	-3.601835	-2.094769	-2.113483
H	0.804233	-0.223304	1.102935
H	2.603296	0.285714	-0.847069
H	4.914026	-0.375005	-1.449079
H	5.819215	-2.540490	-0.679822
H	4.438015	-4.034714	0.720580
H	2.150592	-3.347481	1.377093
H	-0.323289	1.733250	2.757979
H	0.851325	3.795216	2.096349
H	0.907129	-2.899806	-0.836567

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	C2	1.721657
C2	C3	1.388861
C2	C23	1.385032
C3	C4	1.382945
C3	H24	1.081362
C4	C5	1.391369
C4	H25	1.083013
C5	C6	1.514334
C5	C22	1.390171
C6	N7	1.469342
C6	H27	1.093355
C6	H26	1.085457
N7	C8	1.493717
N7	C13	1.317103
C8	C9	1.536094
C8	C12	1.530412
C8	H28	1.084149
C9	C10	1.548062
C9	H29	1.089550
C9	H30	1.088975
C10	C11	1.540052
C10	H31	1.090177
C10	H32	1.088688
C11	C12	1.529845
C11	H33	1.092553
C11	H34	1.088189
C12	H36	1.091809
C12	H35	1.090391
C13	N15	1.333723
C13	O14	1.311279
O14	H45	0.968244
N15	C16	1.435307
N15	H37	1.008949
C16	C21	1.388556
C16	C17	1.388479
C17	C18	1.384571
C17	H38	1.083324
C18	C19	1.388560
C18	H39	1.081703
C19	C20	1.385974
C19	H40	1.081814
C20	C21	1.387768
C20	H41	1.081660
C21	H42	1.083382
C22	C23	1.386743
C22	H43	1.084412
C23	H44	1.081188

Total SCF energy

	Value	Units
Total Energy	-1382.08418094	Eh
Nuclear Repulsion	2048.00423505	Eh
Electronic Energy	-3430.08841599	Eh
One Electron Energy	-5933.02879730	Eh
Two Electron Energy	2502.94038130	Eh
Potential Energy	-2758.53626954	Eh
Kinetic Energy	1376.45208860	Eh
Virial Ratio	2.00409175
Dispersion correction	-0.024597000	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.75626	19.74917	-0.00709
y	-22.54902	20.30662	-2.24241
z	0.75110	-0.37343	0.37768
μ [Debye]			5.78005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1382.08418094	Eh
Final Single Point Energy	-1382.11165939
Nuclear Repulsion	2048.00423505	Eh
Zero point vibrational energy	0.38374164	Eh
Dispersion correction	-0.024597000	Eh


Total enthalpy	-1381.70656653	Eh
Final Gibbs free energy	-1381.77526027	Eh

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