metalaxyl_CONF54_gas

Title:	metalaxyl_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380480
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_CONF54_gas
O	-2.258646	-1.191860	-1.126986
O	-0.397582	3.192858	-1.106777
O	-1.801028	1.282157	0.236178
O	-3.320694	-1.523952	0.808795
N	-0.094582	-0.186021	0.241377
C	-0.933193	-1.221604	0.838501
C	1.302602	-0.436842	0.129952
C	2.185072	0.042938	1.103921
C	1.768388	-1.190909	-0.957419
C	-1.040349	-1.118547	2.352094
C	-0.645676	1.033387	-0.027772
C	-2.317734	-1.293463	0.196568
C	3.539178	-0.260951	0.980522
C	3.124341	-1.475474	-1.039729
C	1.756280	0.900428	2.261727
C	0.837148	-1.668416	-2.031398
C	4.007207	-1.018688	-0.074475
C	0.269273	2.041530	-0.725855
C	-3.500289	-1.183335	-1.816494
C	-0.600597	4.120209	-0.072677
H	-0.446830	-2.174418	0.598055
H	-1.518405	-0.187797	2.652141
H	-1.631007	-1.941132	2.749706
H	-0.050179	-1.172307	2.802899
H	4.231136	0.106935	1.728704
H	3.493522	-2.054978	-1.876673
H	0.687236	1.089449	2.293247
H	2.031362	0.435686	3.209574
H	2.260655	1.867883	2.226470
H	0.215545	-0.862587	-2.419750
H	1.400610	-2.090374	-2.862267
H	0.154227	-2.440765	-1.675924
H	5.061939	-1.247208	-0.152686
H	1.138779	2.263482	-0.088898
H	0.671729	1.576354	-1.631938
H	-3.257379	-1.071261	-2.869859
H	-4.120296	-0.345952	-1.496734
H	-4.053551	-2.110998	-1.667137
H	-1.292712	3.760561	0.692110
H	-1.023294	5.017878	-0.521785
H	0.344737	4.397298	0.413846

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	1.328762
O1	C19	1.420272
O2	C20	1.403766
O2	C18	1.383963
O3	C11	1.210948
O4	C12	1.197446
N5	C11	1.364955
N5	C6	1.460225
N5	C7	1.423885
C6	C10	1.520877
C6	C12	1.527807
C6	H21	1.096457
C7	C8	1.399128
C7	C9	1.402836
C8	C15	1.503219
C8	C13	1.393262
C9	C14	1.387934
C9	C16	1.499551
C10	H23	1.087942
C10	H24	1.089290
C10	H22	1.088513
C11	C18	1.529969
C13	C17	1.380665
C13	H25	1.083477
C14	H26	1.082864
C14	C17	1.385576
C15	H28	1.090903
C15	H27	1.086084
C15	H29	1.091607
C16	H32	1.090535
C16	H31	1.088982
C16	H30	1.089297
C17	H33	1.082034
C18	H35	1.095147
C18	H34	1.100462
C19	H36	1.086804
C19	H38	1.090397
C19	H37	1.089892
C20	H40	1.089119
C20	H39	1.092369
C20	H41	1.098699

Total SCF energy

	Value	Units
Total Energy	-939.99034708	Eh
Nuclear Repulsion	1713.50947150	Eh
Electronic Energy	-2653.49981858	Eh
One Electron Energy	-4684.64583542	Eh
Two Electron Energy	2031.14601684	Eh
Potential Energy	-1875.93935114	Eh
Kinetic Energy	935.94900406	Eh
Virial Ratio	2.00431791
Dispersion correction	-0.023100842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.22119	-2.51435	1.70684
y	2.97863	-3.35439	-0.37577
z	1.96367	-2.15259	-0.18892
μ [Debye]			4.46822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.99034708	Eh
Final Single Point Energy	-940.01344792
Nuclear Repulsion	1713.5094715	Eh
Dispersion correction	-0.023100842	Eh

Report data

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