metalaxyl_CONF16_gas

Title:	metalaxyl_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380491
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_CONF16_gas
O	-2.452991	-0.530156	1.324183
O	0.857337	2.658115	-1.499166
O	-1.815171	1.241576	-0.900577
O	-3.427567	-1.578217	-0.391552
N	-0.188446	-0.120363	-0.160470
C	-1.058588	-1.255849	-0.463769
C	1.173350	-0.326191	0.209998
C	1.533773	-0.284206	1.559629
C	2.117962	-0.580267	-0.788792
C	-0.477382	-2.585664	0.006131
C	-0.686137	1.111321	-0.468202
C	-2.454777	-1.111304	0.129064
C	2.865670	-0.501790	1.895737
C	3.437701	-0.801990	-0.412216
C	0.524702	0.002578	2.631409
C	1.729514	-0.605582	-2.236999
C	3.811277	-0.763483	0.919790
C	0.221515	2.325837	-0.295629
C	-3.720897	-0.340549	1.935088
C	0.032102	3.280570	-2.453995
H	-1.219852	-1.310304	-1.544724
H	0.467939	-2.811536	-0.484845
H	-0.307583	-2.603496	1.082277
H	-1.176852	-3.382777	-0.242463
H	3.161539	-0.466318	2.936860
H	4.180095	-0.999869	-1.175217
H	-0.026241	0.924852	2.444441
H	-0.221176	-0.787635	2.709117
H	1.011747	0.098183	3.600537
H	2.594436	-0.812140	-2.865346
H	0.982939	-1.371543	-2.453926
H	1.316968	0.353115	-2.548924
H	4.843047	-0.933826	1.197887
H	-0.412020	3.147005	0.065047
H	1.011356	2.159383	0.436762
H	-4.224188	-1.288744	2.125987
H	-4.367393	0.282049	1.316712
H	-3.527059	0.163507	2.878305
H	-0.708590	2.605146	-2.889695
H	0.683354	3.642638	-3.248427
H	-0.504588	4.136671	-2.028445

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	1.420120
O1	C12	1.328926
O2	C20	1.407182
O2	C18	1.401135
O3	C11	1.215990
O4	C12	1.198069
N5	C11	1.363613
N5	C6	1.462349
N5	C7	1.426219
C6	C12	1.523709
C6	C10	1.525455
C6	H21	1.094274
C7	C8	1.397559
C7	C9	1.398009
C8	C15	1.499727
C8	C13	1.390777
C9	C16	1.499612
C9	C14	1.390209
C10	H24	1.089241
C10	H23	1.089605
C10	H22	1.088902
C11	C18	1.525996
C13	H25	1.082928
C13	C17	1.383882
C14	C17	1.383937
C14	H26	1.082809
C15	H29	1.088835
C15	H27	1.090452
C15	H28	1.089408
C16	H31	1.091388
C16	H30	1.088842
C16	H32	1.089308
C17	H33	1.082083
C18	H35	1.089932
C18	H34	1.098076
C19	H37	1.089942
C19	H38	1.086878
C19	H36	1.090329
C20	H40	1.089194
C20	H41	1.096375
C20	H39	1.093004

Total SCF energy

	Value	Units
Total Energy	-939.98938659	Eh
Nuclear Repulsion	1725.73076534	Eh
Electronic Energy	-2665.72015193	Eh
One Electron Energy	-4709.15491878	Eh
Two Electron Energy	2043.43476685	Eh
Potential Energy	-1875.93952870	Eh
Kinetic Energy	935.95014210	Eh
Virial Ratio	2.00431566
Dispersion correction	-0.023992271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.21902	-2.05984	1.15918
y	0.83328	-0.83275	0.00053
z	1.09267	-0.20422	0.88844
μ [Debye]			3.71226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.98938659	Eh
Final Single Point Energy	-940.01337886
Nuclear Repulsion	1725.73076534	Eh
Dispersion correction	-0.023992271	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License