fluopyram_CONF49_water

Title:	fluopyram_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422484
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_CONF49_water
Cl	-0.587694	-0.558607	2.831252
F	0.368992	0.703519	-0.816873
F	1.256277	2.641268	-1.032614
F	1.794732	1.075179	-2.391223
F	-2.693353	1.987424	-1.842811
F	-4.583085	0.976332	-1.682984
F	-3.907540	2.256710	-0.089825
O	1.758348	-1.705991	-1.455142
N	1.436272	-2.288601	0.713021
N	-2.173609	-2.094217	-0.453147
C	-0.802937	-3.206067	1.183099
C	0.548719	-3.407691	0.498211
C	-1.504044	-1.978845	0.691071
C	2.801990	-0.392988	0.233416
C	1.937569	-1.516316	-0.260366
C	2.632370	0.930686	-0.188218
C	-1.464474	-0.752596	1.354601
C	-2.820915	0.190927	-0.345915
C	-2.129446	0.344568	0.841976
C	3.845106	-0.697069	1.100852
C	3.503937	1.913780	0.261865
C	-2.806261	-1.051354	-0.961751
C	1.514245	1.329938	-1.108541
C	4.716452	0.287762	1.541581
C	4.545732	1.594261	1.120389
C	-3.505994	1.352700	-0.987594
H	-1.420573	-4.076428	0.960046
H	-0.667983	-3.181507	2.264405
H	1.004392	-4.319088	0.887106
H	0.415143	-3.544617	-0.571954
H	1.623610	-2.029501	1.668890
H	-2.097400	1.291955	1.363163
H	3.997034	-1.718173	1.424983
H	3.381392	2.942638	-0.045491
H	-3.327314	-1.222776	-1.895645
H	5.524904	0.028471	2.211193
H	5.216375	2.371571	1.459309

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	1.728257
F2	C23	1.337563
F3	C23	1.338618
F4	C23	1.337478
F5	C26	1.339648
F6	C26	1.336168
F7	C26	1.335838
O8	C15	1.222942
N9	C12	1.444388
N9	C15	1.339853
N9	H31	1.007926
N10	C13	1.330738
N10	C22	1.321548
C11	C12	1.528626
C11	C13	1.496568
C11	H28	1.089972
C11	H27	1.090300
C12	H29	1.090652
C12	H30	1.087127
C13	C17	1.394821
C14	C15	1.500970
C14	C20	1.390324
C14	C16	1.399521
C16	C23	1.502198
C16	C21	1.388768
C17	C19	1.381572
C18	C19	1.383047
C18	C26	1.493587
C18	C22	1.386626
C19	H32	1.081760
C20	C24	1.386859
C20	H33	1.082033
C21	H34	1.080756
C21	C25	1.387261
C22	H35	1.083070
C24	C25	1.383289
C24	H36	1.081299
C25	H37	1.081129

Solvation input


CPCM Dielectric	-0.03747766Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1860.56258007	Eh
Nuclear Repulsion	2731.74999346	Eh
Electronic Energy	-4592.31257353	Eh
One Electron Energy	-7998.04679113	Eh
Two Electron Energy	3405.73421761	Eh
Potential Energy	-3715.39167326	Eh
Kinetic Energy	1854.82909319	Eh
Virial Ratio	2.00309111
Dispersion correction	-0.021307205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.84918	-19.48014	1.36904
y	-20.86020	20.21245	-0.64775
z	12.57466	-9.06058	3.51408
μ [Debye]			9.72635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.56258007	Eh
Final Single Point Energy	-1860.58388727
CPCM Dielectric	-0.03747766	Eh
Nuclear Repulsion	2731.74999346	Eh
Dispersion correction	-0.021307205	Eh

Report data

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