pencycuron_CONF54_gas

Title:	pencycuron_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396739
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H21ClN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
pencycuron_CONF54_gas
Cl	1.148104	5.241105	-0.709592
O	-0.711571	-2.963159	-0.267723
N	-1.339019	-0.950445	0.570335
N	0.904708	-1.472547	0.351328
C	-2.729234	-1.273155	0.240454
C	-2.989732	-1.419140	-1.281913
C	-3.746720	-0.225584	0.702423
C	-4.313557	-0.687313	-1.562539
C	-4.951149	-0.505228	-0.187547
C	-1.007961	0.078983	1.527297
C	-0.399121	-1.882916	0.185639
C	-0.456951	1.359749	0.936016
C	0.165082	2.286052	1.768990
C	-0.565784	1.654821	-0.416553
C	2.067884	-2.202417	0.090521
C	0.656455	3.481018	1.273546
C	-0.074806	2.846761	-0.929724
C	0.532016	3.755833	-0.080419
C	3.263307	-1.481454	0.046643
C	2.108915	-3.584316	-0.093826
C	4.470074	-2.119052	-0.175205
C	3.327105	-4.208339	-0.316602
C	4.512618	-3.492367	-0.360824
H	-2.990019	-2.221379	0.721374
H	-3.044357	-2.470977	-1.553427
H	-2.168096	-0.997676	-1.863014
H	-3.385989	0.788575	0.500992
H	-3.980235	-0.291616	1.766659
H	-4.952995	-1.226180	-2.261718
H	-4.121705	0.294007	-2.002660
H	-5.693601	0.292485	-0.155390
H	-5.448561	-1.425135	0.131301
H	-0.299618	-0.311028	2.265326
H	-1.900136	0.323148	2.103342
H	1.064380	-0.486004	0.478633
H	0.269697	2.074064	2.827048
H	-1.034158	0.943865	-1.085135
H	1.136444	4.191936	1.931678
H	-0.162834	3.063147	-1.985389
H	3.248970	-0.405690	0.185485
H	1.205013	-4.169510	-0.074277
H	5.380065	-1.534263	-0.204746
H	3.340257	-5.281007	-0.459912
H	5.453605	-3.995191	-0.537621

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.726689
O2	C11	1.212471
N3	C5	1.464807
N3	C11	1.378732
N3	C10	1.443987
N4	H35	1.007457
N4	C15	1.397751
N4	C11	1.376890
C5	H24	1.094724
C5	C6	1.551377
C5	C7	1.531698
C6	H25	1.087688
C6	H26	1.091053
C6	C8	1.538452
C7	C9	1.523449
C7	H28	1.091553
C7	H27	1.095089
C8	C9	1.526526
C8	H29	1.090005
C8	H30	1.092475
C9	H31	1.090236
C9	H32	1.093303
C10	H33	1.094781
C10	C12	1.514459
C10	H34	1.089688
C12	C14	1.388652
C12	C13	1.392411
C13	C16	1.383783
C13	H36	1.084145
C14	H37	1.082513
C14	C17	1.387489
C15	C20	1.394744
C15	C19	1.396692
C16	H38	1.081171
C16	C18	1.387166
C17	C18	1.384183
C17	H39	1.081203
C19	C21	1.382763
C19	H40	1.084781
C20	H41	1.076974
C20	C22	1.386730
C21	C23	1.386455
C21	H42	1.082097
C22	C23	1.385645
C22	H43	1.082279
C23	H44	1.081455

Total SCF energy

	Value	Units
Total Energy	-1381.70990340	Eh
Nuclear Repulsion	1998.40120606	Eh
Electronic Energy	-3380.11110946	Eh
One Electron Energy	-5856.03733550	Eh
Two Electron Energy	2475.92622604	Eh
Potential Energy	-2758.60391262	Eh
Kinetic Energy	1376.89400923	Eh
Virial Ratio	2.00349765
Dispersion correction	-0.022208115	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.71138	18.17516	-0.53622
y	-19.14320	19.99116	0.84796
z	1.60265	-0.82592	0.77673
μ [Debye]			3.22505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.7099034	Eh
Final Single Point Energy	-1381.73211151
Nuclear Repulsion	1998.40120606	Eh
Dispersion correction	-0.022208115	Eh

Report data

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