metalaxyl_CONF53_water

Title:	metalaxyl_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380455
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H21NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
metalaxyl_CONF53_water
O	-2.453450	-0.311567	1.082897
O	-0.125656	3.185110	-1.419465
O	-1.585643	0.923037	-1.438733
O	-3.349179	-1.556262	-0.537245
N	-0.070451	-0.281953	-0.297880
C	-0.959637	-1.441587	-0.370456
C	1.292618	-0.440833	0.100820
C	1.686099	-0.130037	1.403263
C	2.205529	-0.930440	-0.844565
C	-0.491923	-2.583945	0.523028
C	-0.489403	0.852178	-0.904263
C	-2.385363	-1.085974	0.019601
C	3.024410	-0.317365	1.748420
C	3.529422	-1.101762	-0.462352
C	0.743587	0.417413	2.431984
C	1.773430	-1.281813	-2.236836
C	3.937398	-0.798616	0.828797
C	0.469934	2.035817	-0.894024
C	-3.751623	0.062062	1.546130
C	-0.948851	3.866720	-0.494778
H	-1.014297	-1.803822	-1.400793
H	-1.201985	-3.407222	0.452261
H	0.476171	-2.966315	0.204043
H	-0.418657	-2.285711	1.568502
H	3.347098	-0.080858	2.755076
H	4.246323	-1.477541	-1.181576
H	0.812220	-0.154640	3.357848
H	1.003381	1.448680	2.679223
H	-0.293110	0.405863	2.109837
H	2.638783	-1.470406	-2.870346
H	1.162142	-2.187140	-2.253046
H	1.189182	-0.492108	-2.711807
H	4.971578	-0.937915	1.115267
H	0.854366	2.206300	0.120055
H	1.337103	1.796367	-1.517522
H	-3.587623	0.714163	2.398625
H	-4.326507	-0.807198	1.863788
H	-4.304558	0.604765	0.780086
H	-1.328259	4.759666	-0.989501
H	-0.385335	4.178061	0.391722
H	-1.803938	3.269895	-0.165110

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C19	1.428088
O1	C12	1.317171
O2	C20	1.413254
O2	C18	1.397029
O3	C11	1.221647
O4	C12	1.208383
N5	C7	1.429042
N5	C6	1.463103
N5	C11	1.352581
C6	C10	1.523828
C6	H21	1.093525
C6	C12	1.520296
C7	C8	1.395629
C7	C9	1.402453
C8	C13	1.394741
C8	C15	1.498765
C9	C14	1.388571
C9	C16	1.499530
C10	H24	1.089645
C10	H22	1.089487
C10	H23	1.088652
C11	C18	1.523625
C13	H25	1.083245
C13	C17	1.382337
C14	C17	1.387591
C14	H26	1.082793
C15	H28	1.091848
C15	H27	1.090495
C15	H29	1.085658
C16	H30	1.088916
C16	H32	1.091136
C16	H31	1.092498
C17	H33	1.082126
C18	H35	1.094563
C18	H34	1.097820
C19	H37	1.089500
C19	H36	1.085762
C19	H38	1.089535
C20	H41	1.093643
C20	H40	1.095612
C20	H39	1.089061

Solvation input


CPCM Dielectric	-0.04268728Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-940.00682137	Eh
Nuclear Repulsion	1718.27390278	Eh
Electronic Energy	-2658.28072415	Eh
One Electron Energy	-4694.73891231	Eh
Two Electron Energy	2036.45818815	Eh
Potential Energy	-1875.91476373	Eh
Kinetic Energy	935.90794236	Eh
Virial Ratio	2.00437957
Dispersion correction	-0.023472086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.20027	-0.91787	2.28240
y	1.35903	-1.64402	-0.28498
z	6.65575	-4.22550	2.43025
μ [Debye]			8.50523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-940.00682137	Eh
Final Single Point Energy	-940.03029346
CPCM Dielectric	-0.04268728	Eh
Nuclear Repulsion	1718.27390278	Eh
Dispersion correction	-0.023472086	Eh

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