fluopyram_CONF134_gas

Title:	fluopyram_CONF134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422562
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_CONF134_gas
Cl	-1.366346	-0.956710	-2.259271
F	5.816386	0.247598	0.784096
F	4.132673	-0.974791	1.318601
F	5.177132	-1.319331	-0.535312
F	-4.340123	2.629694	0.950992
F	-5.584513	1.657487	-0.507404
F	-5.801042	1.183024	1.584197
O	2.204477	-2.075192	-0.808731
N	0.941539	-0.993377	0.721889
N	-2.624765	-1.378204	1.466201
C	-0.896556	-2.622460	0.368008
C	0.290431	-2.180165	1.225948
C	-1.952805	-1.561168	0.334535
C	2.472504	0.282843	-0.611575
C	1.883031	-1.053251	-0.247835
C	3.816002	0.596942	-0.400794
C	-2.224781	-0.759887	-0.776414
C	-3.887398	0.382007	0.488329
C	-3.200605	0.217245	-0.702626
C	1.649757	1.207927	-1.241465
C	4.312000	1.820729	-0.828781
C	-3.556718	-0.448052	1.550456
C	4.737914	-0.371263	0.288308
C	2.151786	2.424801	-1.675517
C	3.485273	2.730537	-1.469486
C	-4.912344	1.463721	0.630300
H	-0.547991	-2.890200	-0.627239
H	-1.328586	-3.518744	0.817662
H	-0.051088	-1.973401	2.239937
H	1.014598	-2.993394	1.281016
H	0.792459	-0.119525	1.194996
H	-3.415453	0.830282	-1.567810
H	0.611561	0.960599	-1.419851
H	5.348390	2.078024	-0.662105
H	-4.061646	-0.366203	2.505679
H	1.500563	3.128899	-2.175889
H	3.887281	3.677676	-1.802414

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	1.724678
F2	C23	1.338617
F3	C23	1.338681
F4	C23	1.330449
F5	C26	1.337824
F6	C26	1.335562
F7	C26	1.333602
O8	C15	1.209254
N9	H31	1.004825
N9	C15	1.352907
N9	C12	1.444466
N10	C22	1.319401
N10	C13	1.328787
C11	H28	1.091862
C11	C12	1.529910
C11	H27	1.087979
C11	C13	1.497706
C12	H29	1.089752
C12	H30	1.090317
C13	C17	1.396506
C14	C20	1.389048
C14	C16	1.395734
C14	C15	1.504969
C16	C21	1.388107
C16	C23	1.504063
C17	C19	1.382919
C18	C22	1.387970
C18	C26	1.496922
C18	C19	1.384632
C19	H32	1.081905
C20	H33	1.082055
C20	C24	1.386080
C21	H34	1.080780
C21	C25	1.386265
C22	H35	1.083560
C24	C25	1.383514
C24	H36	1.081766
C25	H37	1.081445

Total SCF energy

	Value	Units
Total Energy	-1860.54963769	Eh
Nuclear Repulsion	2562.80491770	Eh
Electronic Energy	-4423.35455538	Eh
One Electron Energy	-7658.43920315	Eh
Two Electron Energy	3235.08464777	Eh
Potential Energy	-3715.39080944	Eh
Kinetic Energy	1854.84117176	Eh
Virial Ratio	2.00307760
Dispersion correction	-0.019717072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.88147	-6.66885	-0.78738
y	-2.94982	4.12493	1.17510
z	-0.23066	0.36541	0.13475
μ [Debye]			3.61168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.54963769	Eh
Final Single Point Energy	-1860.56935476
Nuclear Repulsion	2562.8049177	Eh
Dispersion correction	-0.019717072	Eh

Report data

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