pencycuron_CONF72_water

Title:	pencycuron_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396697
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_CONF72_water
Cl	1.191742	5.415972	1.102629
O	0.871542	-0.435143	-1.422064
N	-1.226290	-0.697729	-0.635522
N	0.463606	-2.145388	0.026982
C	-2.291999	-1.496338	-0.041159
C	-3.520064	-1.708261	-0.970878
C	-2.861344	-0.915613	1.262208
C	-4.736498	-1.242320	-0.165830
C	-4.301543	-1.409688	1.289001
C	-1.575028	0.589290	-1.207519
C	0.080733	-1.061471	-0.721249
C	-0.835406	1.763205	-0.615388
C	-0.469471	1.809126	0.725914
C	-0.547355	2.862283	-1.417531
C	1.727673	-2.739073	0.046904
C	0.156026	2.925865	1.259316
C	0.074303	3.989518	-0.901656
C	0.417809	4.012442	0.440095
C	2.090624	-3.423747	1.209539
C	2.607303	-2.737618	-1.037045
C	3.307356	-4.079434	1.293475
C	3.829454	-3.387334	-0.934212
C	4.192626	-4.059070	0.224197
H	-1.888668	-2.484531	0.166222
H	-3.604767	-2.769210	-1.208970
H	-3.422981	-1.186330	-1.922963
H	-2.859627	0.177225	1.220728
H	-2.272227	-1.208736	2.132512
H	-5.641764	-1.797823	-0.412222
H	-4.938787	-0.186492	-0.364574
H	-4.926284	-0.857240	1.991508
H	-4.339110	-2.464172	1.576352
H	-2.642095	0.743599	-1.039244
H	-1.444837	0.588343	-2.292588
H	-0.129549	-2.414617	0.796668
H	-0.660662	0.964442	1.375383
H	-0.806774	2.841291	-2.469175
H	0.432957	2.944452	2.304704
H	0.292605	4.832783	-1.542847
H	1.410907	-3.441486	2.053734
H	2.346039	-2.251333	-1.963393
H	3.563783	-4.605523	2.203839
H	4.501135	-3.372092	-1.782888
H	5.146828	-4.564099	0.290505

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	1.734307
O2	C11	1.228335
N3	C10	1.450936
N3	C5	1.458348
N3	C11	1.359399
N4	H35	1.008332
N4	C11	1.371611
N4	C15	1.396683
C5	C7	1.536281
C5	H24	1.087294
C5	C6	1.554809
C6	H25	1.090631
C6	H26	1.090093
C6	C8	1.531312
C7	H28	1.091059
C7	C9	1.522827
C7	H27	1.093626
C8	H29	1.090321
C8	C9	1.527655
C8	H30	1.093249
C9	H31	1.090420
C9	H32	1.093581
C10	H34	1.092852
C10	H33	1.091219
C10	C12	1.508554
C12	C13	1.391082
C12	C14	1.390820
C13	C16	1.386676
C13	H36	1.082523
C14	H37	1.083372
C14	C17	1.386811
C15	C20	1.395957
C15	C19	1.397223
C16	H38	1.081606
C16	C18	1.385750
C17	H39	1.081609
C17	C18	1.385214
C19	C21	1.384705
C19	H40	1.083972
C20	C22	1.387933
C20	H41	1.078356
C21	H42	1.082260
C21	C23	1.388335
C22	H43	1.082423
C22	C23	1.387456
C23	H44	1.081643

Solvation input


CPCM Dielectric	-0.04365618Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1381.72819485	Eh
Nuclear Repulsion	1984.28350028	Eh
Electronic Energy	-3366.01169513	Eh
One Electron Energy	-5828.78916784	Eh
Two Electron Energy	2462.77747271	Eh
Potential Energy	-2758.59638108	Eh
Kinetic Energy	1376.86818623	Eh
Virial Ratio	2.00352976
Dispersion correction	-0.021647197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.65027	18.94317	-2.70710
y	-26.57623	24.78425	-1.79198
z	-0.78379	1.79275	1.00897
μ [Debye]			8.64122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.72819485	Eh
Final Single Point Energy	-1381.74984205
CPCM Dielectric	-0.04365618	Eh
Nuclear Repulsion	1984.28350028	Eh
Dispersion correction	-0.021647197	Eh

Report data

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