fluopyram_CONF93_gas

Title:	fluopyram_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422540
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_CONF93_gas
Cl	-3.085856	-2.623784	-1.787216
F	5.323162	-0.958168	-0.865365
F	6.104153	0.404042	0.595334
F	4.547765	-0.967120	1.148064
F	-4.820860	2.136970	1.833115
F	-4.385045	2.733879	-0.186265
F	-5.949986	1.308668	0.194320
O	2.434584	-1.804287	-0.777693
N	1.150307	-0.984921	0.893283
N	-1.688785	-0.407842	1.156612
C	-0.736158	-2.411447	0.160254
C	0.417393	-2.202827	1.132147
C	-1.806284	-1.362967	0.243347
C	2.590978	0.519823	-0.284807
C	2.073815	-0.878801	-0.084454
C	3.947353	0.844812	-0.225972
C	-2.916059	-1.381179	-0.608783
C	-3.736407	0.579455	0.455929
C	-3.887241	-0.406086	-0.507946
C	1.672188	1.507436	-0.620078
C	4.356162	2.140162	-0.511722
C	-2.614660	0.530560	1.267519
C	4.980360	-0.180617	0.157975
C	2.085923	2.797188	-0.914035
C	3.431780	3.112341	-0.861827
C	-4.730431	1.692368	0.578194
H	-0.346226	-2.461283	-0.859994
H	-1.186955	-3.392500	0.342264
H	0.053983	-2.180106	2.158551
H	1.101212	-3.046862	1.047233
H	0.855119	-0.162645	1.389555
H	-4.743603	-0.427578	-1.168449
H	0.619307	1.258664	-0.673791
H	5.402308	2.405813	-0.458063
H	-2.450040	1.270451	2.041989
H	1.357459	3.549742	-1.184720
H	3.768392	4.115079	-1.087207

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	1.720931
F2	C23	1.330159
F3	C23	1.340157
F4	C23	1.336414
F5	C26	1.334419
F6	C26	1.337324
F7	C26	1.334878
O8	C15	1.211305
N9	H31	1.004768
N9	C15	1.349110
N9	C12	1.441358
N10	C22	1.322930
N10	C13	1.326696
C11	C13	1.500461
C11	H28	1.094902
C11	C12	1.522753
C11	H27	1.093360
C12	H29	1.089077
C12	H30	1.089593
C13	C17	1.399306
C14	C20	1.389950
C14	C16	1.396006
C14	C15	1.504576
C16	C21	1.388060
C16	C23	1.505332
C17	C19	1.379916
C18	C26	1.497200
C18	C19	1.386758
C18	C22	1.385419
C19	H32	1.081703
C20	H33	1.083204
C20	C24	1.386019
C21	H34	1.080681
C21	C25	1.386430
C22	H35	1.083671
C24	C25	1.383249
C24	H36	1.081789
C25	H37	1.081475

Total SCF energy

	Value	Units
Total Energy	-1860.55184216	Eh
Nuclear Repulsion	2518.47929772	Eh
Electronic Energy	-4379.03113988	Eh
One Electron Energy	-7569.91083779	Eh
Two Electron Energy	3190.87969791	Eh
Potential Energy	-3715.38905092	Eh
Kinetic Energy	1854.83720876	Eh
Virial Ratio	2.00308094
Dispersion correction	-0.018395272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.54134	-8.85280	-1.31145
y	-0.01724	0.94622	0.92898
z	1.34277	-0.94604	0.39673
μ [Debye]			4.20765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.55184216	Eh
Final Single Point Energy	-1860.57023743
Nuclear Repulsion	2518.47929772	Eh
Dispersion correction	-0.018395272	Eh

Report data

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