Flupyradifurone_CONF39_water

Title:	Flupyradifurone_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352801
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_CONF39_water
Cl	4.940031	-2.111625	-0.540591
F	-0.723618	4.178510	-0.746567
F	-2.495352	3.181800	0.061311
O	-3.837704	-0.921087	-1.072514
O	-4.229424	-2.708465	0.201208
N	-0.964341	0.725998	0.315067
N	2.359768	-1.883183	-0.293768
C	-0.056874	0.445572	1.416538
C	-1.986557	-0.088719	0.036492
C	-0.622378	1.858500	-0.517658
C	-2.895560	0.132677	-1.139277
C	1.234576	-0.174961	0.953544
C	-2.400960	-1.217871	0.674385
C	-1.131951	3.159552	0.058035
C	-3.546013	-1.729373	-0.014792
C	2.463607	0.368442	1.305205
C	1.247747	-1.307266	0.149451
C	3.632311	-0.222243	0.856505
C	3.503795	-1.344601	0.057725
H	-0.558757	-0.196864	2.138844
H	0.157803	1.376492	1.943612
H	0.465001	1.922746	-0.598272
H	-0.997738	1.733544	-1.534152
H	-3.413869	1.091102	-1.093786
H	-2.351963	0.076287	-2.085940
H	-1.976689	-1.695419	1.542372
H	-0.789314	3.357469	1.074067
H	2.512787	1.254680	1.925598
H	0.321499	-1.779221	-0.157669
H	4.600816	0.181397	1.113618

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	1.734670
F2	C14	1.361027
F3	C14	1.363586
O4	C11	1.415101
O4	C15	1.362786
O5	C15	1.213395
N6	C10	1.446696
N6	C9	1.336523
N6	C8	1.454432
N7	C19	1.312408
N7	C17	1.328425
C8	C12	1.505745
C8	H21	1.091103
C8	H20	1.089191
C9	C11	1.502576
C9	C13	1.361478
C10	H22	1.092254
C10	C14	1.511232
C10	H23	1.090765
C11	H24	1.090547
C11	H25	1.093091
C12	C16	1.389053
C12	C17	1.388832
C13	H26	1.077710
C13	C15	1.430995
C14	H27	1.090363
C16	H28	1.082924
C16	C18	1.384236
C17	H29	1.083974
C18	C19	1.383565
C18	H30	1.080294

Solvation input


CPCM Dielectric	-0.06274606Eh
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	-1383.88017502	Eh
Nuclear Repulsion	1536.38757142	Eh
Electronic Energy	-2920.26774643	Eh
One Electron Energy	-4949.42465003	Eh
Two Electron Energy	2029.15690360	Eh
Potential Energy	-2763.45652477	Eh
Kinetic Energy	1379.57634976	Eh
Virial Ratio	2.00311967
Dispersion correction	-0.014492247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.55817	8.52644	2.96827
y	2.90789	1.09706	4.00495
z	5.23914	-3.84127	1.39786
μ [Debye]			13.15960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.88017502	Eh
Final Single Point Energy	-1383.89466726
CPCM Dielectric	-0.06274606	Eh
Nuclear Repulsion	1536.38757142	Eh
Dispersion correction	-0.014492247	Eh

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