metalaxyl_CONF51_gas

Title:	metalaxyl_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380482
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_CONF51_gas
O	-2.263137	-0.916224	-1.080642
O	-0.284609	3.347837	-0.588694
O	-1.701460	1.336273	0.587904
O	-3.291840	-1.494713	0.814260
N	-0.042765	-0.167975	0.351725
C	-0.898276	-1.248225	0.832869
C	1.346534	-0.433950	0.189034
C	2.254784	-0.089108	1.195366
C	1.777110	-1.064819	-0.988131
C	-0.972619	-1.338376	2.349324
C	-0.562410	1.090661	0.258979
C	-2.295852	-1.200615	0.218632
C	3.600025	-0.402600	1.009825
C	3.124488	-1.363983	-1.130264
C	1.864308	0.628682	2.456970
C	0.815044	-1.394117	-2.090005
C	4.033369	-1.040084	-0.135382
C	0.368279	2.156366	-0.324469
C	-3.520518	-0.792040	-1.728792
C	-1.099503	3.320188	-1.730600
H	-0.445077	-2.175111	0.461688
H	-1.417932	-0.442383	2.777768
H	-1.577087	-2.190814	2.652123
H	0.024857	-1.474544	2.764845
H	4.312525	-0.138841	1.782297
H	3.467189	-1.848484	-2.036040
H	2.144520	0.044933	3.334885
H	2.390123	1.582237	2.531246
H	0.800864	0.835198	2.533585
H	0.132911	-2.199755	-1.816147
H	0.192210	-0.540793	-2.354741
H	1.351471	-1.712403	-2.982392
H	5.081532	-1.277800	-0.260515
H	1.161432	2.377159	0.395616
H	0.870003	1.750043	-1.217392
H	-4.086212	-1.723580	-1.699704
H	-3.301676	-0.533809	-2.761735
H	-4.119431	-0.002131	-1.275382
H	-1.470718	4.331699	-1.888483
H	-1.958795	2.653020	-1.623510
H	-0.535406	3.020409	-2.624266

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	1.330437
O1	C19	1.420045
O2	C20	1.403127
O2	C18	1.384081
O3	C11	1.210765
O4	C12	1.197188
N5	C11	1.364843
N5	C6	1.459568
N5	C7	1.423855
C6	H21	1.096486
C6	C10	1.520950
C6	C12	1.527342
C7	C9	1.403249
C7	C8	1.398763
C8	C13	1.393692
C8	C15	1.503110
C9	C14	1.387490
C9	C16	1.499378
C10	H24	1.089109
C10	H22	1.088426
C10	H23	1.087989
C11	C18	1.530464
C13	H25	1.083484
C13	C17	1.380461
C14	C17	1.385917
C14	H26	1.082874
C15	H27	1.090879
C15	H29	1.086017
C15	H28	1.091451
C16	H32	1.088767
C16	H31	1.089114
C16	H30	1.090576
C17	H33	1.082041
C18	H34	1.093784
C18	H35	1.101879
C19	H37	1.086990
C19	H36	1.090240
C19	H38	1.090061
C20	H41	1.098504
C20	H39	1.088982
C20	H40	1.093144

Total SCF energy

	Value	Units
Total Energy	-939.99031887	Eh
Nuclear Repulsion	1718.94879615	Eh
Electronic Energy	-2658.93911502	Eh
One Electron Energy	-4695.41724794	Eh
Two Electron Energy	2036.47813292	Eh
Potential Energy	-1875.94143207	Eh
Kinetic Energy	935.95111320	Eh
Virial Ratio	2.00431562
Dispersion correction	-0.023422046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.72476	-1.22565	1.49911
y	0.61139	-1.26297	-0.65158
z	-3.24000	2.29136	-0.94864
μ [Debye]			4.80380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.99031887	Eh
Final Single Point Energy	-940.01374092
Nuclear Repulsion	1718.94879615	Eh
Dispersion correction	-0.023422046	Eh

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