metalaxyl_CONF3_water

Title:	metalaxyl_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380459
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_CONF3_water
O	-3.385433	-1.390149	-0.147386
O	0.757554	2.712650	-0.342249
O	-1.675192	0.786509	-1.635827
O	-2.492101	0.117011	1.235938
N	-0.111654	-0.159809	-0.332907
C	-1.039375	-1.269371	-0.110847
C	1.270188	-0.295594	0.007968
C	1.748830	0.175357	1.230009
C	2.110040	-0.944006	-0.908644
C	-0.520921	-2.275727	0.908599
C	-0.545070	0.816633	-1.162720
C	-2.371478	-0.732336	0.387886
C	3.103740	0.003219	1.514072
C	3.453617	-1.093055	-0.590725
C	0.880385	0.845440	2.249778
C	1.579455	-1.478625	-2.205675
C	3.949713	-0.619423	0.615439
C	0.403283	1.968934	-1.476437
C	-4.700177	-1.054151	0.305529
C	-0.328026	3.424312	0.212621
H	-1.212484	-1.793681	-1.054857
H	-0.315860	-1.816228	1.874533
H	-1.268447	-3.054858	1.055808
H	0.385961	-2.763565	0.555567
H	3.493787	0.364483	2.458119
H	4.115245	-1.587957	-1.290496
H	1.203229	1.874081	2.413821
H	-0.168206	0.864072	1.969697
H	0.959903	0.333436	3.209913
H	0.853817	-2.279696	-2.050562
H	1.086785	-0.714080	-2.809351
H	2.386366	-1.891703	-2.808647
H	4.998086	-0.741905	0.854405
H	1.327126	1.593480	-1.921859
H	-0.093880	2.592629	-2.228474
H	-5.380737	-1.669645	-0.274376
H	-4.924747	-0.003851	0.126155
H	-4.825133	-1.278063	1.364050
H	-1.099071	2.767498	0.629137
H	-0.802492	4.079700	-0.526412
H	0.060702	4.041175	1.020958

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	1.321869
O1	C19	1.430587
O2	C18	1.401786
O2	C20	1.411675
O3	C11	1.225526
O4	C12	1.206289
N5	C11	1.352730
N5	C6	1.463251
N5	C7	1.429727
C6	C12	1.520408
C6	H21	1.093628
C6	C10	1.523423
C7	C8	1.394373
C7	C9	1.402129
C8	C13	1.395028
C8	C15	1.497711
C9	C14	1.388700
C9	C16	1.499876
C10	H22	1.089136
C10	H23	1.089730
C10	H24	1.088601
C11	C18	1.524988
C13	H25	1.083454
C13	C17	1.382351
C14	C17	1.387541
C14	H26	1.082755
C15	H27	1.090523
C15	H29	1.091023
C15	H28	1.085512
C16	H32	1.088721
C16	H31	1.091640
C16	H30	1.091936
C17	H33	1.082216
C18	H34	1.092178
C18	H35	1.096233
C19	H36	1.085488
C19	H38	1.089136
C19	H37	1.088915
C20	H41	1.088595
C20	H39	1.095171
C20	H40	1.095820

Solvation input


CPCM Dielectric	-0.03453698Eh
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	-940.00459951	Eh
Nuclear Repulsion	1732.62484003	Eh
Electronic Energy	-2672.62943954	Eh
One Electron Energy	-4724.36235655	Eh
Two Electron Energy	2051.73291700	Eh
Potential Energy	-1875.91534546	Eh
Kinetic Energy	935.91074595	Eh
Virial Ratio	2.00437419
Dispersion correction	-0.024501853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.73424	0.07887	0.81311
y	-1.12100	-0.16908	-1.29008
z	2.71709	-2.61344	0.10364
μ [Debye]			3.88503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-940.00459951	Eh
Final Single Point Energy	-940.02910136
CPCM Dielectric	-0.03453698	Eh
Nuclear Repulsion	1732.62484003	Eh
Dispersion correction	-0.024501853	Eh

Report data

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