metalaxyl_CONF53_gas

Title:	metalaxyl_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380481
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_CONF53_gas
O	-2.394364	-0.253333	1.134890
O	-0.038742	3.202038	-1.428232
O	-1.593414	0.969214	-1.405012
O	-3.370695	-1.628505	-0.330855
N	-0.080625	-0.277930	-0.302132
C	-0.989587	-1.417093	-0.394928
C	1.272075	-0.449247	0.108891
C	1.639010	-0.154465	1.424972
C	2.207269	-0.917128	-0.820191
C	-0.481370	-2.636571	0.367408
C	-0.495054	0.877745	-0.905010
C	-2.391613	-1.092759	0.104630
C	2.968375	-0.330895	1.794700
C	3.525560	-1.084126	-0.412562
C	0.637732	0.346612	2.422512
C	1.801290	-1.245738	-2.227299
C	3.904977	-0.793035	0.886513
C	0.504092	2.036696	-0.915620
C	-3.668894	0.118879	1.638816
C	-0.896745	3.874057	-0.544634
H	-1.124886	-1.696553	-1.444399
H	-1.201705	-3.446042	0.257977
H	0.472705	-2.988902	-0.021431
H	-0.354861	-2.434904	1.430615
H	3.270274	-0.104363	2.809683
H	4.259805	-1.444779	-1.122130
H	1.121587	0.572846	3.371268
H	0.134514	1.251994	2.081832
H	-0.146936	-0.383968	2.613241
H	2.672404	-1.474573	-2.838912
H	1.143151	-2.116357	-2.266628
H	1.267651	-0.427159	-2.711933
H	4.934565	-0.925419	1.191916
H	0.919191	2.184215	0.092927
H	1.353398	1.764791	-1.550991
H	-3.479021	0.813629	2.452724
H	-4.222382	-0.741102	2.016675
H	-4.267064	0.611579	0.872313
H	-1.191764	4.805950	-1.024556
H	-0.392669	4.121950	0.399649
H	-1.801907	3.305756	-0.315807

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	1.420180
O1	C12	1.328939
O2	C18	1.384002
O2	C20	1.403041
O3	C11	1.210274
O4	C12	1.198029
N5	C6	1.460313
N5	C11	1.367771
N5	C7	1.424109
C6	H21	1.094437
C6	C12	1.523295
C6	C10	1.525309
C7	C9	1.398819
C7	C8	1.397715
C8	C13	1.391056
C8	C15	1.499574
C9	C14	1.389943
C9	C16	1.500919
C10	H22	1.089083
C10	H24	1.089533
C10	H23	1.088849
C11	C18	1.530220
C13	H25	1.082890
C13	C17	1.384052
C14	C17	1.384300
C14	H26	1.082900
C15	H27	1.088777
C15	H28	1.090416
C15	H29	1.088958
C16	H32	1.090739
C16	H31	1.092095
C16	H30	1.088704
C17	H33	1.082057
C18	H35	1.094965
C18	H34	1.100562
C19	H36	1.086819
C19	H38	1.089994
C19	H37	1.090272
C20	H41	1.092999
C20	H39	1.088938
C20	H40	1.098733

Total SCF energy

	Value	Units
Total Energy	-939.99073140	Eh
Nuclear Repulsion	1720.53934682	Eh
Electronic Energy	-2660.53007822	Eh
One Electron Energy	-4698.49213855	Eh
Two Electron Energy	2037.96206033	Eh
Potential Energy	-1875.94406772	Eh
Kinetic Energy	935.95333632	Eh
Virial Ratio	2.00431367
Dispersion correction	-0.023659795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.15666	-1.70631	1.45035
y	1.23503	-1.43043	-0.19540
z	5.87230	-4.48380	1.38849
μ [Debye]			5.12763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.9907314	Eh
Final Single Point Energy	-940.0143912
Nuclear Repulsion	1720.53934682	Eh
Dispersion correction	-0.023659795	Eh

Report data

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