fluopyram_CONF29_gas

Title:	fluopyram_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422556
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H11ClF6N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
fluopyram_CONF29_gas
Cl	-1.672938	-3.006537	1.720126
F	3.254214	-0.558789	1.647791
F	2.266897	1.282140	2.137679
F	1.258055	-0.179746	0.929491
F	-4.741328	1.950062	-0.264628
F	-4.745604	1.219970	1.763344
F	-3.251181	2.631097	1.124781
O	2.850876	-1.964622	-1.052641
N	1.150473	-0.988340	-2.188776
N	-1.555849	-0.457284	-1.281992
C	-0.363529	-2.558226	-1.008663
C	0.349554	-2.184901	-2.302494
C	-1.317504	-1.512377	-0.512809
C	2.897450	0.398170	-1.320223
C	2.301823	-0.974591	-1.481894
C	3.009378	1.025572	-0.078751
C	-1.957503	-1.632645	0.723632
C	-3.055843	0.437330	0.332683
C	-2.829210	-0.653129	1.156289
C	3.403034	1.030136	-2.448557
C	3.636065	2.260712	0.014670
C	-2.392583	0.484305	-0.883742
C	2.452595	0.385186	1.162724
C	4.036715	2.259010	-2.349725
C	4.155432	2.873035	-1.115273
C	-3.955406	1.561237	0.743533
H	-0.911309	-3.494651	-1.159006
H	0.375700	-2.778786	-0.235187
H	0.992363	-3.013094	-2.598656
H	-0.368561	-2.027140	-3.105884
H	0.660367	-0.117426	-2.310945
H	-3.317352	-0.751744	2.116043
H	3.314287	0.545057	-3.411939
H	3.720698	2.759730	0.969552
H	-2.539479	1.311420	-1.568920
H	4.436161	2.733113	-3.236169
H	4.646035	3.832629	-1.026240

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.720917
F2	C23	1.330027
F3	C23	1.337740
F4	C23	1.341817
F5	C26	1.336131
F6	C26	1.334500
F7	C26	1.336369
O8	C15	1.210735
N9	H31	1.006787
N9	C15	1.351103
N9	C12	1.444355
N10	C22	1.321104
N10	C13	1.327280
C11	C13	1.499913
C11	C12	1.523764
C11	H27	1.095243
C11	H28	1.092415
C12	H30	1.089042
C12	H29	1.089412
C13	C17	1.397444
C14	C16	1.395498
C14	C15	1.505119
C14	C20	1.388573
C16	C21	1.388177
C16	C23	1.503782
C17	C19	1.380767
C18	C19	1.385204
C18	C26	1.497057
C18	C22	1.386294
C19	H32	1.081266
C20	C24	1.386164
C20	H33	1.082258
C21	H34	1.080732
C21	C25	1.386165
C22	H35	1.084051
C24	C25	1.383832
C24	H36	1.081718
C25	H37	1.081406

Total SCF energy

	Value	Units
Total Energy	-1860.55234362	Eh
Nuclear Repulsion	2638.82648936	Eh
Electronic Energy	-4499.37883299	Eh
One Electron Energy	-7811.01286074	Eh
Two Electron Energy	3311.63402776	Eh
Potential Energy	-3715.39609554	Eh
Kinetic Energy	1854.84375191	Eh
Virial Ratio	2.00307767
Dispersion correction	-0.019673343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.10816	-18.45833	-0.35017
y	-2.81645	3.58478	0.76833
z	-23.80608	22.69842	-1.10766
μ [Debye]			3.54020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.55234362	Eh
Final Single Point Energy	-1860.57201697
Nuclear Repulsion	2638.82648936	Eh
Dispersion correction	-0.019673343	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License