florpyrauxifen_CONF3_water

Title:	florpyrauxifen_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377845
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H8Cl2F2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
florpyrauxifen_CONF3_water
Cl	4.916415	-0.341770	0.329336
Cl	-5.445457	-0.511483	-0.703528
F	-1.198815	1.206957	1.357870
F	0.516239	-2.674878	0.842027
O	-3.955048	1.244061	1.039433
O	2.365615	2.598740	-1.595854
O	4.073768	2.415680	-0.169224
N	1.126509	0.613610	-0.403119
N	3.226690	-2.660273	1.041581
C	-0.978037	-0.535359	-0.192011
C	0.490876	-0.492340	-0.035308
C	-1.775469	0.361457	0.497852
C	1.176240	-1.574491	0.464565
C	-1.594338	-1.460166	-1.027700
C	2.567111	-1.577952	0.599637
C	-3.159360	0.402469	0.359616
C	2.443135	0.673060	-0.276446
C	3.199883	-0.383120	0.216190
C	-2.969045	-1.462306	-1.182322
C	-3.735462	-0.529738	-0.502816
C	3.066186	1.976404	-0.663113
C	-3.642144	2.639084	1.035346
H	-0.995087	-2.172080	-1.578315
H	-3.442213	-2.175432	-1.842278
H	2.716516	-3.422751	1.452956
H	4.194864	-2.584531	1.302809
H	-3.024108	2.913555	1.889182
H	-4.589839	3.168387	1.109468
H	-3.147682	2.941945	0.111767
H	2.780337	3.451716	-1.798781

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	C18	1.720754
Cl2	C20	1.721831
F3	C12	1.336799
F4	C13	1.337509
O5	C16	1.342962
O5	C22	1.429690
O6	H30	0.969918
O6	C21	1.322160
O7	C21	1.205036
N8	C11	1.327569
N8	C17	1.324041
N9	H26	1.005653
N9	H25	1.005425
N9	C15	1.342303
C10	C11	1.477874
C10	C12	1.384228
C10	C14	1.390493
C11	C13	1.375008
C12	C16	1.391383
C13	C15	1.397419
C14	C19	1.383377
C14	H23	1.081249
C15	C18	1.405367
C16	C20	1.394522
C17	C21	1.495463
C17	C18	1.389559
C19	H24	1.080731
C19	C20	1.385210
C22	H29	1.090512
C22	H27	1.089192
C22	H28	1.088017

Solvation input


CPCM Dielectric	-0.03746868Eh
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	-1955.60600286	Eh
Nuclear Repulsion	2073.98162387	Eh
Electronic Energy	-4029.58762673	Eh
One Electron Energy	-6814.70835812	Eh
Two Electron Energy	2785.12073139	Eh
Potential Energy	-3905.97298193	Eh
Kinetic Energy	1950.36697907	Eh
Virial Ratio	2.00268617
Dispersion correction	-0.014017320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.80220	4.45312	0.65091
y	4.64658	-5.92722	-1.28064
z	-1.09254	0.96483	-0.12771
μ [Debye]			3.66586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1955.60600286	Eh
Final Single Point Energy	-1955.62002018
CPCM Dielectric	-0.03746868	Eh
Nuclear Repulsion	2073.98162387	Eh
Dispersion correction	-0.014017320	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License