Flupyradifurone_CONF4_gas

Title:	Flupyradifurone_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352861
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_CONF4_gas
Cl	4.703398	-2.430316	0.928280
F	-2.002383	4.103742	1.118571
F	-1.256519	3.754917	-0.909912
O	-2.842807	-2.046165	-0.776622
O	-4.509794	-1.989380	0.715444
N	-0.915380	0.950084	-0.273784
N	2.396515	-1.246169	1.088146
C	0.221011	0.877098	-1.160938
C	-1.832515	-0.043855	-0.224541
C	-0.996079	2.034276	0.673638
C	-1.760631	-1.236563	-1.140948
C	1.366938	0.037496	-0.649037
C	-2.906757	-0.199544	0.572088
C	-1.863342	3.163915	0.154116
C	-3.548638	-1.466291	0.242356
C	2.467944	-0.212935	-1.465590
C	1.392703	-0.511088	0.623642
C	3.515229	-0.976543	-0.996278
C	3.415797	-1.467395	0.302049
H	0.567904	1.893890	-1.352210
H	-0.098795	0.502052	-2.137255
H	-1.402930	1.672462	1.620843
H	0.005136	2.416123	0.888109
H	-1.850184	-0.943996	-2.192926
H	-0.821202	-1.785904	-1.021859
H	-3.287219	0.449389	1.343973
H	-2.854981	2.829834	-0.161399
H	2.505135	0.185975	-2.472939
H	0.567693	-0.367053	1.312542
H	4.378871	-1.190992	-1.608533

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	1.725485
F2	C14	1.353802
F3	C14	1.360027
O4	C11	1.399748
O4	C15	1.368491
O5	C15	1.192164
N6	C10	1.442079
N6	C9	1.353320
N6	C8	1.443521
N7	C17	1.328061
N7	C19	1.306072
C8	C12	1.510008
C8	H20	1.091231
C8	H21	1.093677
C9	C13	1.346422
C9	C11	1.505829
C10	C14	1.515959
C10	H22	1.092536
C10	H23	1.092811
C11	H25	1.094753
C11	H24	1.095570
C12	C16	1.393445
C12	C17	1.386117
C13	H26	1.077809
C13	C15	1.457869
C14	H27	1.092935
C16	H28	1.084096
C16	C18	1.378462
C17	H29	1.084422
C18	H30	1.080149
C18	C19	1.391573

Total SCF energy

	Value	Units
Total Energy	-1383.84810975	Eh
Nuclear Repulsion	1536.86573559	Eh
Electronic Energy	-2920.71384533	Eh
One Electron Energy	-4951.23043262	Eh
Two Electron Energy	2030.51658729	Eh
Potential Energy	-2763.48030218	Eh
Kinetic Energy	1379.63219243	Eh
Virial Ratio	2.00305583
Dispersion correction	-0.014600234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.52548	7.23106	1.70558
y	1.22826	0.30962	1.53788
z	-6.97426	5.43263	-1.54164
μ [Debye]			7.03061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.84810975	Eh
Final Single Point Energy	-1383.86270998
Nuclear Repulsion	1536.86573559	Eh
Dispersion correction	-0.014600234	Eh

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