metalaxyl_CONF56_water

Title:	metalaxyl_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380453
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_CONF56_water
O	-2.319869	-0.905816	-1.000974
O	-0.364633	3.390791	-0.486676
O	-1.709183	1.367666	0.675576
O	-3.306869	-1.362003	0.944188
N	-0.060411	-0.130359	0.368468
C	-0.902209	-1.215879	0.866703
C	1.327157	-0.396793	0.168569
C	2.256873	-0.046559	1.153204
C	1.722848	-1.038074	-1.015083
C	-0.913862	-1.327167	2.381455
C	-0.570185	1.119352	0.310657
C	-2.313126	-1.136664	0.297196
C	3.597384	-0.366398	0.937030
C	3.066433	-1.343392	-1.187084
C	1.902579	0.683042	2.416947
C	0.734031	-1.375373	-2.088783
C	3.999991	-1.014576	-0.214734
C	0.337019	2.202505	-0.263032
C	-3.589582	-0.819838	-1.644905
C	-1.120052	3.384207	-1.681209
H	-0.476944	-2.142067	0.466138
H	0.100969	-1.459081	2.753109
H	-1.346417	-0.447538	2.855763
H	-1.483013	-2.201204	2.692836
H	4.328323	-0.099927	1.690820
H	3.385781	-1.837481	-2.096065
H	2.391001	1.658735	2.440941
H	0.837524	0.849445	2.552107
H	2.257752	0.133216	3.289021
H	1.249456	-1.704896	-2.989334
H	0.061258	-2.180512	-1.789503
H	0.109779	-0.521787	-2.351815
H	5.043938	-1.257797	-0.362750
H	1.133868	2.425730	0.451441
H	0.826765	1.838724	-1.176544
H	-3.381611	-0.614435	-2.690794
H	-4.189396	-0.008585	-1.232864
H	-4.142906	-1.755218	-1.567032
H	-0.481310	3.243951	-2.559791
H	-1.609041	4.353729	-1.764313
H	-1.893496	2.610941	-1.691339

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	C12	1.318553
O1	C19	1.426257
O2	C20	1.413368
O2	C18	1.397983
O3	C11	1.221533
O4	C12	1.207022
N5	C11	1.350922
N5	C6	1.461238
N5	C7	1.426987
C6	H21	1.095047
C6	C10	1.518879
C6	C12	1.523581
C7	C9	1.403155
C7	C8	1.398764
C8	C13	1.394990
C8	C15	1.501629
C9	C14	1.388533
C9	C16	1.498119
C10	H23	1.088953
C10	H24	1.088500
C10	H22	1.088765
C11	C18	1.524913
C13	H25	1.083272
C13	C17	1.381589
C14	H26	1.082753
C14	C17	1.387485
C15	H29	1.090399
C15	H28	1.086416
C15	H27	1.091379
C16	H31	1.091073
C16	H30	1.088687
C16	H32	1.089718
C17	H33	1.082077
C18	H34	1.093284
C18	H35	1.098495
C19	H36	1.085968
C19	H38	1.089572
C19	H37	1.089810
C20	H39	1.095249
C20	H40	1.089031
C20	H41	1.093736

Solvation input


CPCM Dielectric	-0.04219745Eh
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	-940.00663494	Eh
Nuclear Repulsion	1718.15532235	Eh
Electronic Energy	-2658.16195729	Eh
One Electron Energy	-4694.51721924	Eh
Two Electron Energy	2036.35526195	Eh
Potential Energy	-1875.91629068	Eh
Kinetic Energy	935.90965574	Eh
Virial Ratio	2.00437754
Dispersion correction	-0.023339146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.91916	-0.46993	2.44923
y	0.39952	-1.56388	-1.16436
z	-3.55202	1.84714	-1.70488
μ [Debye]			8.14212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-940.00663494	Eh
Final Single Point Energy	-940.02997408
CPCM Dielectric	-0.04219745	Eh
Nuclear Repulsion	1718.15532235	Eh
Dispersion correction	-0.023339146	Eh

Report data

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