pencycuron_CONF62_water

Title:	pencycuron_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396698
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_CONF62_water
Cl	0.347166	5.340197	1.493279
O	-0.534164	-2.856639	0.258706
N	-1.045763	-0.933209	-0.824454
N	1.159960	-1.661905	-0.667863
C	-2.435003	-1.068240	-0.379317
C	-3.465594	-0.257232	-1.161448
C	-2.712580	-0.661370	1.074588
C	-4.723710	-0.482461	-0.329451
C	-4.237123	-0.439839	1.133053
C	-0.660039	0.248687	-1.567964
C	-0.162897	-1.868124	-0.368945
C	-0.426564	1.499654	-0.753709
C	-0.735582	2.732884	-1.319250
C	0.121160	1.476373	0.524690
C	2.243167	-2.491162	-0.364201
C	-0.498067	3.917993	-0.641057
C	0.361027	2.652057	1.220960
C	0.051661	3.865942	0.629173
C	2.155339	-3.857402	-0.095491
C	3.507213	-1.892905	-0.389674
C	3.311841	-4.585327	0.155857
C	4.650582	-2.631556	-0.146050
C	4.562689	-3.988327	0.136222
H	-2.710174	-2.118613	-0.500333
H	-3.571059	-0.578855	-2.198522
H	-3.214632	0.807164	-1.158455
H	-2.184539	0.266025	1.301260
H	-2.367924	-1.411611	1.785145
H	-5.144825	-1.462819	-0.561394
H	-5.497476	0.256201	-0.537637
H	-4.463921	0.524274	1.588800
H	-4.736114	-1.197265	1.737204
H	-1.430079	0.451954	-2.310636
H	0.222357	0.036145	-2.174876
H	1.440560	-0.754838	-1.004092
H	-1.174527	2.774197	-2.308643
H	0.361268	0.539569	1.010530
H	-0.746907	4.865419	-1.098769
H	0.783929	2.615004	2.215535
H	1.207887	-4.369947	-0.088604
H	3.591215	-0.833898	-0.606138
H	3.222391	-5.643734	0.363662
H	5.613188	-2.138423	-0.176646
H	5.454134	-4.568538	0.331923

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	1.734194
O2	C11	1.228392
N3	C5	1.465049
N3	C10	1.448609
N3	C11	1.364187
N4	C11	1.371798
N4	H35	1.007252
N4	C15	1.397575
C5	C6	1.526951
C5	H24	1.092542
C5	C7	1.535067
C6	H26	1.093586
C6	C8	1.525058
C6	H25	1.090911
C7	H28	1.089284
C7	C9	1.541663
C7	H27	1.090994
C8	C9	1.541915
C8	H29	1.091896
C8	H30	1.089806
C9	H32	1.089809
C9	H31	1.090255
C10	C12	1.510775
C10	H33	1.088963
C10	H34	1.091851
C12	C14	1.390988
C12	C13	1.391469
C13	H36	1.083180
C13	C16	1.385945
C14	H37	1.082263
C14	C17	1.387285
C15	C20	1.398704
C15	C19	1.395181
C16	H38	1.081220
C16	C18	1.385061
C17	C18	1.385437
C17	H39	1.081387
C19	H40	1.077226
C19	C21	1.389441
C20	C22	1.382842
C20	H41	1.084163
C21	C23	1.386151
C21	H42	1.082317
C22	H43	1.082001
C22	C23	1.388607
C23	H44	1.081489

Solvation input


CPCM Dielectric	-0.03750369Eh
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	-1381.72644339	Eh
Nuclear Repulsion	1991.42378804	Eh
Electronic Energy	-3373.15023142	Eh
One Electron Energy	-5842.28317030	Eh
Two Electron Energy	2469.13293888	Eh
Potential Energy	-2758.58225777	Eh
Kinetic Energy	1376.85581439	Eh
Virial Ratio	2.00353750
Dispersion correction	-0.022258749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.91417	14.81197	-0.10220
y	-18.49466	19.95468	1.46002
z	-6.12894	4.40549	-1.72345
μ [Debye]			5.74716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.72644339	Eh
Final Single Point Energy	-1381.74870213
CPCM Dielectric	-0.03750369	Eh
Nuclear Repulsion	1991.42378804	Eh
Dispersion correction	-0.022258749	Eh

Report data

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