metalaxyl_CONF29_gas

Title:	metalaxyl_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380488
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_CONF29_gas
O	-3.446347	-1.631455	-0.044016
O	0.525340	2.700120	-0.224599
O	-1.981874	0.826638	-1.495854
O	-2.598449	-0.143030	1.390293
N	-0.298855	-0.084264	-0.315617
C	-1.128884	-1.276411	-0.161140
C	1.094453	-0.125627	-0.014111
C	1.557862	0.289907	1.236532
C	1.970901	-0.624887	-0.985511
C	-0.470693	-2.346904	0.702209
C	-0.852109	0.915661	-1.062307
C	-2.463221	-0.905989	0.475955
C	2.926389	0.218084	1.485005
C	3.330561	-0.671645	-0.702206
C	0.647166	0.829336	2.296761
C	1.462818	-1.130415	-2.305608
C	3.807681	-0.250051	0.527579
C	0.016940	2.121747	-1.387016
C	-4.744436	-1.418591	0.492268
C	1.740683	3.368887	-0.410872
H	-1.340242	-1.703174	-1.146754
H	0.459578	-2.704139	0.263491
H	-0.255513	-1.984540	1.706269
H	-1.143309	-3.200476	0.785447
H	3.301066	0.534803	2.450915
H	4.017105	-1.053264	-1.447833
H	-0.374278	0.471100	2.204777
H	1.018334	0.569346	3.288046
H	0.598127	1.916863	2.236346
H	0.889252	-0.382642	-2.855153
H	2.288653	-1.438208	-2.945163
H	0.810847	-1.997453	-2.183623
H	4.867618	-0.296018	0.741625
H	0.825247	1.793337	-2.059115
H	-0.606334	2.823974	-1.952238
H	-4.788982	-1.664697	1.553813
H	-5.408962	-2.076842	-0.060896
H	-5.062760	-0.384878	0.358569
H	2.055667	3.756779	0.556830
H	1.651485	4.213318	-1.105892
H	2.523031	2.695192	-0.782284

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	1.327858
O1	C19	1.420544
O2	C18	1.394345
O2	C20	1.399645
O3	C11	1.213366
O4	C12	1.198502
N5	C11	1.365096
N5	C6	1.460831
N5	C7	1.426157
C6	C12	1.524322
C6	H21	1.094639
C6	C10	1.524645
C7	C9	1.400371
C7	C8	1.396970
C8	C13	1.392754
C8	C15	1.498144
C9	C14	1.389649
C9	C16	1.502119
C10	H23	1.088920
C10	H24	1.089920
C10	H22	1.088804
C11	C18	1.521619
C13	H25	1.083363
C13	C17	1.382928
C14	C17	1.384831
C14	H26	1.083021
C15	H29	1.090307
C15	H28	1.089957
C15	H27	1.086343
C16	H31	1.088931
C16	H30	1.090936
C16	H32	1.091651
C17	H33	1.082310
C18	H35	1.095933
C18	H34	1.101331
C19	H36	1.090610
C19	H37	1.086683
C19	H38	1.089848
C20	H39	1.089092
C20	H41	1.097215
C20	H40	1.097303

Total SCF energy

	Value	Units
Total Energy	-939.98953214	Eh
Nuclear Repulsion	1731.71739037	Eh
Electronic Energy	-2671.70692251	Eh
One Electron Energy	-4721.46885533	Eh
Two Electron Energy	2049.76193282	Eh
Potential Energy	-1875.94308553	Eh
Kinetic Energy	935.95355339	Eh
Virial Ratio	2.00431216
Dispersion correction	-0.024452673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.59840	-5.38771	1.21069
y	-1.11579	0.50958	-0.60621
z	0.22926	-0.48748	-0.25822
μ [Debye]			3.50357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.98953214	Eh
Final Single Point Energy	-940.01398481
Nuclear Repulsion	1731.71739037	Eh
Dispersion correction	-0.024452673	Eh

Report data

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