Flupyradifurone_CONF37_water

Title:	Flupyradifurone_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352803
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H11ClF2N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
Flupyradifurone_CONF37_water
Cl	4.664835	-2.507803	-0.544352
F	-2.821522	3.222692	-0.038734
F	-1.041565	3.795601	1.073683
O	-3.489280	-1.016925	-1.247579
O	-3.555208	-2.843898	0.027186
N	-0.912737	1.085015	0.114592
N	2.421246	-1.246177	-0.925492
C	0.066038	0.861110	1.157875
C	-1.794731	0.117805	-0.164708
C	-0.766474	2.264162	-0.712723
C	-2.750239	0.187819	-1.319931
C	1.221544	-0.011173	0.738910
C	-1.987272	-1.069905	0.468579
C	-1.488895	3.475440	-0.174295
C	-3.045844	-1.766664	-0.200103
C	2.200520	-0.342039	1.672586
C	1.387195	-0.494320	-0.548240
C	3.279064	-1.116848	1.296604
C	3.324438	-1.535557	-0.024641
H	-0.426484	0.429833	2.032163
H	0.453580	1.824510	1.485253
H	0.292390	2.511431	-0.808979
H	-1.118480	2.082800	-1.728934
H	-3.429472	1.038720	-1.255877
H	-2.223605	0.236017	-2.276652
H	-1.468456	-1.465553	1.326561
H	-1.359766	4.342109	-0.823080
H	2.121326	0.008657	2.694503
H	0.668480	-0.275381	-1.328381
H	4.052835	-1.384422	2.001477

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	C19	1.735519
F2	C14	1.363141
F3	C14	1.363839
O4	C15	1.362333
O4	C11	1.415212
O5	C15	1.213073
N6	C10	1.447837
N6	C9	1.338438
N6	C8	1.447955
N7	C19	1.308063
N7	C17	1.332993
C8	H21	1.088809
C8	C12	1.507184
C8	H20	1.092226
C9	C13	1.359698
C9	C11	1.500812
C10	H22	1.091604
C10	C14	1.509633
C10	H23	1.090635
C11	H25	1.093152
C11	H24	1.090639
C12	C16	1.392701
C12	C17	1.384784
C13	H26	1.077887
C13	C15	1.432893
C14	H27	1.090280
C16	C18	1.380199
C16	H28	1.083316
C17	H29	1.083100
C18	C19	1.386746
C18	H30	1.080353

Solvation input


CPCM Dielectric	-0.06266620Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1383.88132132	Eh
Nuclear Repulsion	1553.29362455	Eh
Electronic Energy	-2937.17494588	Eh
One Electron Energy	-4984.01014658	Eh
Two Electron Energy	2046.83520070	Eh
Potential Energy	-2763.45752245	Eh
Kinetic Energy	1379.57620112	Eh
Virial Ratio	2.00312061
Dispersion correction	-0.014742928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.90833	7.08867	2.18033
y	5.65884	-1.02616	4.63268
z	1.05747	-0.60176	0.45571
μ [Debye]			13.06573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.88132132	Eh
Final Single Point Energy	-1383.89606425
CPCM Dielectric	-0.0626662	Eh
Nuclear Repulsion	1553.29362455	Eh
Dispersion correction	-0.014742928	Eh

Report data

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