metalaxyl_CONF11_gas

Title:	metalaxyl_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380492
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_CONF11_gas
O	-2.498254	-0.035560	0.945531
O	0.502891	2.674070	-0.304781
O	-1.649663	0.599324	-1.796969
O	-3.353816	-1.755736	-0.192971
N	-0.121557	-0.273946	-0.394001
C	-0.984324	-1.444082	-0.243877
C	1.247330	-0.335658	0.006763
C	1.646923	0.154195	1.249235
C	2.168071	-0.927635	-0.870494
C	-0.452585	-2.431085	0.790625
C	-0.570051	0.691850	-1.248868
C	-2.415835	-1.085157	0.131705
C	2.993238	0.052486	1.596084
C	3.499976	-1.006389	-0.490829
C	0.698465	0.780883	2.225459
C	1.732218	-1.474854	-2.199034
C	3.913048	-0.517202	0.738870
C	0.325169	1.912601	-1.462364
C	-3.806659	0.355682	1.337673
C	-0.668428	3.319145	0.124144
H	-1.074390	-1.963604	-1.203288
H	-0.359940	-1.978792	1.777584
H	-1.139388	-3.273404	0.862392
H	0.522931	-2.822552	0.506154
H	3.316572	0.431406	2.558203
H	4.219208	-1.458095	-1.162680
H	0.772961	0.291116	3.198038
H	0.949164	1.831940	2.373284
H	-0.335614	0.727287	1.900749
H	1.029823	-2.303279	-2.090078
H	1.241629	-0.725451	-2.822906
H	2.586485	-1.850973	-2.759843
H	4.954147	-0.584649	1.026256
H	1.320882	1.611287	-1.796463
H	-0.139362	2.497354	-2.266472
H	-4.316665	-0.435432	1.887664
H	-4.412042	0.630243	0.473965
H	-3.680301	1.221511	1.982411
H	-0.396981	3.962508	0.960059
H	-1.438349	2.618435	0.464908
H	-1.105593	3.941746	-0.666048

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	1.420834
O1	C12	1.330699
O2	C18	1.396932
O2	C20	1.404310
O3	C11	1.214305
O4	C12	1.197873
N5	C7	1.427681
N5	C6	1.461548
N5	C11	1.365543
C6	H21	1.094753
C6	C10	1.525489
C6	C12	1.522863
C7	C8	1.394047
C7	C9	1.402776
C8	C13	1.393992
C8	C15	1.498440
C9	C14	1.387198
C9	C16	1.501478
C10	H23	1.089197
C10	H22	1.089605
C10	H24	1.088945
C11	C18	1.528801
C13	H25	1.083420
C13	C17	1.380366
C14	C17	1.386395
C14	H26	1.082920
C15	H28	1.090607
C15	H27	1.091481
C15	H29	1.085186
C16	H32	1.088919
C16	H31	1.091558
C16	H30	1.091567
C17	H33	1.082140
C18	H34	1.092637
C18	H35	1.097413
C19	H36	1.090164
C19	H38	1.086882
C19	H37	1.089892
C20	H40	1.095396
C20	H41	1.096881
C20	H39	1.089198

Total SCF energy

	Value	Units
Total Energy	-939.98913557	Eh
Nuclear Repulsion	1745.28016689	Eh
Electronic Energy	-2685.26930246	Eh
One Electron Energy	-4748.19672088	Eh
Two Electron Energy	2062.92741842	Eh
Potential Energy	-1875.93910938	Eh
Kinetic Energy	935.94997381	Eh
Virial Ratio	2.00431557
Dispersion correction	-0.025184183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.19327	-1.09089	1.10239
y	2.32903	-2.00402	0.32501
z	4.97462	-4.12006	0.85457
μ [Debye]			3.64034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.98913557	Eh
Final Single Point Energy	-940.01431976
Nuclear Repulsion	1745.28016689	Eh
Dispersion correction	-0.025184183	Eh

Report data

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