pencycuron_CONF48_octanol

Title:	pencycuron_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396724
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_CONF48_octanol
Cl	1.233456	5.151005	-0.738099
O	-0.693853	-2.862247	-0.431644
N	-1.408503	-0.965459	0.580005
N	0.853686	-1.430565	0.428081
C	-2.787608	-1.304873	0.202339
C	-3.035754	-1.365637	-1.327922
C	-3.846530	-0.327995	0.719806
C	-4.407746	-0.708250	-1.564476
C	-5.041077	-0.622817	-0.177503
C	-1.110168	0.085159	1.534809
C	-0.434270	-1.819587	0.155555
C	-0.515122	1.341244	0.938175
C	0.346234	2.125089	1.700615
C	-0.816162	1.751680	-0.355900
C	2.030714	-2.124849	0.141374
C	0.886863	3.298311	1.195849
C	-0.284436	2.921543	-0.876980
C	0.562299	3.688770	-0.093065
C	3.211457	-1.374626	0.128538
C	2.109533	-3.501005	-0.084834
C	4.434525	-1.976923	-0.109136
C	3.343379	-4.089557	-0.328939
C	4.511817	-3.342899	-0.346360
H	-3.024471	-2.286195	0.625590
H	-3.030841	-2.398078	-1.673132
H	-2.246767	-0.847495	-1.875559
H	-3.536823	0.710065	0.562718
H	-4.063719	-0.456464	1.781603
H	-5.019821	-1.262205	-2.277341
H	-4.283083	0.298676	-1.969444
H	-5.818365	0.139001	-0.104988
H	-5.494929	-1.578517	0.099620
H	-0.447148	-0.296679	2.316528
H	-2.026912	0.347827	2.059445
H	1.009251	-0.466622	0.682840
H	0.609058	1.818109	2.706391
H	-1.468479	1.154105	-0.979864
H	1.557934	3.892604	1.801566
H	-0.529532	3.224779	-1.886025
H	3.168930	-0.305805	0.307594
H	1.228850	-4.121924	-0.067914
H	5.331273	-1.370133	-0.110810
H	3.382011	-5.157432	-0.504825
H	5.465781	-3.816526	-0.537799

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	1.733393
O2	C11	1.224470
N3	C5	1.469614
N3	C10	1.450673
N3	C11	1.363386
N4	C11	1.372749
N4	C15	1.396290
N4	H35	1.009103
C5	H24	1.094641
C5	C6	1.551440
C5	C7	1.530810
C6	H26	1.091274
C6	H25	1.088636
C6	C8	1.539636
C7	H28	1.091370
C7	H27	1.094607
C7	C9	1.522835
C8	H29	1.090724
C8	C9	1.527122
C8	H30	1.092447
C9	H32	1.093682
C9	H31	1.090780
C10	H33	1.093837
C10	C12	1.512548
C10	H34	1.088419
C12	C14	1.390580
C12	C13	1.391999
C13	C16	1.386910
C13	H36	1.083927
C14	H37	1.082564
C14	C17	1.386664
C15	C19	1.398983
C15	C20	1.396849
C16	H38	1.081857
C16	C18	1.385316
C17	C18	1.385684
C17	H39	1.081756
C19	H40	1.084550
C19	C21	1.383888
C20	H41	1.077696
C20	C22	1.388653
C21	C23	1.388575
C21	H42	1.082753
C22	H43	1.082952
C22	C23	1.386740
C23	H44	1.082136

Solvation input


CPCM Dielectric	-0.02935694Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1381.73826008	Eh
Nuclear Repulsion	2001.96107465	Eh
Electronic Energy	-3383.69933473	Eh
One Electron Energy	-5863.31203433	Eh
Two Electron Energy	2479.61269960	Eh
Potential Energy	-2758.57602625	Eh
Kinetic Energy	1376.83776616	Eh
Virial Ratio	2.00355924
Dispersion correction	-0.022378842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.45745	18.76682	-0.69063
y	-19.07752	20.40206	1.32453
z	1.91769	-0.45125	1.46644
μ [Debye]			5.32069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.73826008	Eh
Final Single Point Energy	-1381.76063893
CPCM Dielectric	-0.02935694	Eh
Nuclear Repulsion	2001.96107465	Eh
Dispersion correction	-0.022378842	Eh

Report data

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