metalaxyl_CONF23_gas

Title:	metalaxyl_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380489
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_CONF23_gas
O	-3.431116	-1.641012	-0.066895
O	0.544870	2.663252	-0.261150
O	-1.924607	0.768047	-1.576227
O	-2.617231	-0.083555	1.312901
N	-0.273946	-0.110070	-0.325853
C	-1.111268	-1.292256	-0.144319
C	1.113623	-0.146992	0.001128
C	1.559537	0.302298	1.245502
C	2.004448	-0.674461	-0.942922
C	-0.479020	-2.323065	0.784092
C	-0.807977	0.869465	-1.112723
C	-2.460220	-0.891433	0.441646
C	2.923938	0.232414	1.518313
C	3.358663	-0.718646	-0.636541
C	0.638743	0.867884	2.283682
C	1.516302	-1.210875	-2.258345
C	3.818125	-0.266134	0.589564
C	0.068573	2.071602	-1.430841
C	-4.742570	-1.399822	0.422276
C	1.784793	3.295592	-0.410519
H	-1.297424	-1.762187	-1.115328
H	-0.291051	-1.913635	1.775553
H	-1.154485	-3.171986	0.888337
H	0.462515	-2.699681	0.387393
H	3.284072	0.577380	2.480299
H	4.055442	-1.122382	-1.360693
H	-0.410537	0.716430	2.050662
H	0.842936	0.419743	3.257102
H	0.793342	1.942819	2.383570
H	0.864953	-2.076906	-2.125976
H	0.948988	-0.477309	-2.832935
H	2.352087	-1.530597	-2.878843
H	4.874349	-0.309513	0.821670
H	0.893092	1.734451	-2.078416
H	-0.539361	2.767458	-2.019969
H	-5.059987	-0.378246	0.213583
H	-4.813565	-1.576572	1.496044
H	-5.391284	-2.095257	-0.103503
H	1.750134	4.119585	-1.134100
H	2.566054	2.591413	-0.723081
H	2.064111	3.706392	0.558792

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	1.327826
O1	C19	1.420342
O2	C18	1.394663
O2	C20	1.399848
O3	C11	1.213254
O4	C12	1.198501
N5	C11	1.365226
N5	C6	1.460009
N5	C7	1.426053
C6	C12	1.524364
C6	H21	1.094691
C6	C10	1.524550
C7	C9	1.401079
C7	C8	1.396126
C8	C15	1.498522
C8	C13	1.393162
C9	C14	1.389144
C9	C16	1.502120
C10	H22	1.089018
C10	H23	1.089856
C10	H24	1.088898
C11	C18	1.521405
C13	H25	1.083566
C13	C17	1.382279
C14	C17	1.385354
C14	H26	1.083005
C15	H29	1.090580
C15	H28	1.090904
C15	H27	1.085461
C16	H32	1.088934
C16	H31	1.090925
C16	H30	1.091690
C17	H33	1.082296
C18	H35	1.095843
C18	H34	1.101297
C19	H37	1.090531
C19	H38	1.086694
C19	H36	1.089919
C20	H41	1.089192
C20	H40	1.097238
C20	H39	1.097149

Total SCF energy

	Value	Units
Total Energy	-939.98928666	Eh
Nuclear Repulsion	1733.28227344	Eh
Electronic Energy	-2673.27156010	Eh
One Electron Energy	-4724.60182510	Eh
Two Electron Energy	2051.33026500	Eh
Potential Energy	-1875.94528794	Eh
Kinetic Energy	935.95600127	Eh
Virial Ratio	2.00430927
Dispersion correction	-0.024594620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.65223	-5.42672	1.22551
y	-1.17372	0.53889	-0.63483
z	0.63260	-0.80985	-0.17725
μ [Debye]			3.53694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.98928666	Eh
Final Single Point Energy	-940.01388128
Nuclear Repulsion	1733.28227344	Eh
Dispersion correction	-0.024594620	Eh

Report data

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