metalaxyl_CONF21_water

Title:	metalaxyl_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380461
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_CONF21_water
O	-3.293063	-1.319923	0.272717
O	-0.230535	3.362899	-0.578500
O	-1.704530	1.344371	0.472928
O	-2.130574	-0.772422	-1.546461
N	-0.017981	-0.127295	0.271225
C	-0.930014	-1.248252	0.488374
C	1.383133	-0.389593	0.238795
C	2.163613	-0.161086	1.376340
C	1.943670	-0.889860	-0.946124
C	-1.188741	-1.528693	1.959297
C	-0.519459	1.125319	0.265436
C	-2.174203	-1.053860	-0.374537
C	3.522610	-0.470138	1.314336
C	3.299589	-1.187822	-0.962963
C	1.631108	0.430442	2.649395
C	1.118390	-1.075636	-2.182847
C	4.085288	-0.986491	0.162848
C	0.447491	2.263587	-0.040616
C	-4.514848	-1.202318	-0.458731
C	-0.614977	3.159503	-1.923385
H	-0.436083	-2.128504	0.065422
H	-0.242299	-1.718426	2.464871
H	-1.689041	-0.701173	2.460168
H	-1.794744	-2.425069	2.079940
H	4.141127	-0.298921	2.187015
H	3.747208	-1.571751	-1.871075
H	2.071700	1.413469	2.825143
H	0.551582	0.551220	2.665575
H	1.900695	-0.191513	3.503184
H	0.467852	-0.222734	-2.373669
H	1.762401	-1.209500	-3.051110
H	0.474792	-1.955619	-2.119175
H	5.140886	-1.222717	0.134672
H	0.914670	2.587806	0.894243
H	1.256086	1.931380	-0.702481
H	-4.543662	-1.888250	-1.304450
H	-4.665941	-0.183000	-0.812825
H	-5.306171	-1.459299	0.238971
H	0.249362	2.943943	-2.561136
H	-1.080440	4.078138	-2.277173
H	-1.338454	2.346113	-2.039729

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	1.428848
O1	C12	1.319687
O2	C20	1.413464
O2	C18	1.399116
O3	C11	1.222878
O4	C12	1.206033
N5	C11	1.349280
N5	C6	1.461336
N5	C7	1.425823
C6	C10	1.519606
C6	C12	1.526568
C6	H21	1.094395
C7	C9	1.403033
C7	C8	1.398347
C8	C15	1.501378
C8	C13	1.395074
C9	C14	1.388374
C9	C16	1.498360
C10	H24	1.088708
C10	H22	1.089659
C10	H23	1.089018
C11	C18	1.524570
C13	H25	1.083258
C13	C17	1.381721
C14	H26	1.082789
C14	C17	1.387555
C15	H29	1.090166
C15	H28	1.086382
C15	H27	1.091490
C16	H31	1.089289
C16	H32	1.092082
C16	H30	1.089520
C17	H33	1.082074
C18	H34	1.094228
C18	H35	1.096473
C19	H38	1.085827
C19	H36	1.089300
C19	H37	1.089597
C20	H39	1.095570
C20	H40	1.088904
C20	H41	1.094787

Solvation input


CPCM Dielectric	-0.03973211Eh
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	-940.00565596	Eh
Nuclear Repulsion	1712.66322616	Eh
Electronic Energy	-2652.66888212	Eh
One Electron Energy	-4684.13753856	Eh
Two Electron Energy	2031.46865644	Eh
Potential Energy	-1875.91515858	Eh
Kinetic Energy	935.90950262	Eh
Virial Ratio	2.00437666
Dispersion correction	-0.023307863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.40677	0.17462	1.58139
y	-1.21191	-0.53275	-1.74467
z	0.29544	0.11032	0.40575
μ [Debye]			6.07341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-940.00565596	Eh
Final Single Point Energy	-940.02896383
CPCM Dielectric	-0.03973211	Eh
Nuclear Repulsion	1712.66322616	Eh
Dispersion correction	-0.023307863	Eh

Report data

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