Pencycuron_0a

Title:	Pencycuron_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285200
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_0a
Cl	-5.602112	-2.326512	-0.684119
C	-4.224120	-1.495710	-0.065566
C	-2.957992	-1.838217	-0.514501
C	-1.854527	-1.167449	-0.015811
C	-2.001307	-0.152654	0.920503
C	-0.810844	0.570782	1.503494
N	0.265279	0.828341	0.535166
C	0.172199	1.992147	-0.367478
C	-1.240095	2.410852	-0.771899
C	-0.974188	3.762849	-1.430443
C	0.099408	4.427368	-0.546043
C	0.791882	3.274172	0.212329
C	1.342416	0.076487	0.534554
O	1.340097	-0.988086	1.301361
N	2.421497	0.333518	-0.205700
C	3.564061	-0.539518	-0.233864
C	3.546960	-1.660028	-1.054276
C	4.648972	-2.500570	-1.073253
C	5.755395	-2.212681	-0.287238
C	5.766004	-1.087591	0.524908
C	4.665793	-0.245669	0.558803
C	-3.277589	0.177045	1.357596
C	-4.390044	-0.490079	0.873571
H	-2.841784	-2.626199	-1.245707
H	-0.871409	-1.450583	-0.371872
H	-0.387848	0.004460	2.329777
H	-1.116036	1.535388	1.907466
H	0.677847	1.707685	-1.294197
H	-1.871013	2.546612	0.107863
H	-1.729398	1.688908	-1.423244
H	-1.877613	4.362605	-1.516617
H	-0.594598	3.611934	-2.443005
H	-0.355122	5.119230	0.161254
H	0.805276	5.005290	-1.139280
H	0.572916	3.320920	1.280879
H	1.878711	3.300787	0.116644
H	2.469962	1.209452	-0.696039
H	2.683253	-1.862294	-1.675386
H	4.645535	-3.375431	-1.709270
H	6.615712	-2.868339	-0.308983
H	6.630817	-0.864859	1.135152
H	4.659546	0.633936	1.190281
H	-3.414381	0.968552	2.085614
H	-5.381937	-0.229132	1.215639
H	2.188912	-1.449664	1.254793

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	1.723862
C2	C3	1.386338
C2	C23	1.385930
C3	C4	1.384289
C3	H24	1.081241
C4	C5	1.388538
C4	H25	1.083266
C5	C6	1.510113
C5	C22	1.388758
C6	N7	1.470387
C6	H27	1.089404
C6	H26	1.087377
N7	C8	1.475762
N7	C13	1.313586
C8	C12	1.537456
C8	C9	1.527562
C8	H28	1.093347
C9	C10	1.527181
C9	H29	1.091086
C9	H30	1.088518
C10	C11	1.541544
C10	H32	1.091854
C10	H31	1.087801
C11	C12	1.544186
C11	H33	1.088825
C11	H34	1.088197
C12	H35	1.091756
C12	H36	1.091358
C13	N15	1.333588
C13	O14	1.311989
O14	H45	0.967321
N15	C16	1.438206
N15	H37	1.005008
C16	C17	1.388852
C16	C21	1.388698
C17	C18	1.386110
C17	H38	1.082903
C18	C19	1.387397
C18	H39	1.081624
C19	C20	1.387632
C19	H40	1.081899
C20	C21	1.385801
C20	H41	1.081623
C21	H42	1.082824
C22	C23	1.384518
C22	H43	1.084069
C23	H44	1.081182

Total SCF energy

	Value	Units
Total Energy	-1382.08336628	Eh
Nuclear Repulsion	1986.38622280	Eh
Electronic Energy	-3368.46958908	Eh
One Electron Energy	-5810.36704476	Eh
Two Electron Energy	2441.89745568	Eh
Potential Energy	-2758.53815159	Eh
Kinetic Energy	1376.45478532	Eh
Virial Ratio	2.00408919
Dispersion correction	-0.022836324	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	21.43043	-17.98791	3.44252
y	23.43288	-22.41101	1.02187
z	-0.13088	0.42187	0.29100
μ [Debye]			9.15748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1382.08336628	Eh
Final Single Point Energy	-1382.10921728
Nuclear Repulsion	1986.3862228	Eh
Zero point vibrational energy	0.38319766	Eh
Dispersion correction	-0.022836324	Eh


Total enthalpy	-1381.70422573	Eh
Final Gibbs free energy	-1381.77531947	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License