Flupyradifurone_CONF15_gas

Title:	Flupyradifurone_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352879
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_CONF15_gas
Cl	4.801853	-0.841052	1.449518
F	-0.298730	3.706318	-0.716483
F	-0.721541	2.198627	0.815980
O	-4.240401	-0.344336	0.702436
O	-4.227984	-2.510342	1.262234
N	-1.233774	0.231813	-1.198241
N	2.223315	-0.855303	1.132216
C	-0.212628	-0.638760	-1.736820
C	-2.229505	-0.280797	-0.435148
C	-1.114960	1.645104	-1.445313
C	-3.412324	0.543434	0.004566
C	1.080306	-0.664973	-0.961190
C	-2.416488	-1.536527	0.012261
C	-0.241937	2.380117	-0.439184
C	-3.686477	-1.593913	0.724737
C	2.306639	-0.563263	-1.607212
C	1.105855	-0.808311	0.422399
C	3.479513	-0.612294	-0.877548
C	3.365275	-0.764058	0.497374
H	-0.005821	-0.330058	-2.766178
H	-0.629707	-1.644920	-1.810348
H	-0.691483	1.797385	-2.441723
H	-2.099628	2.118329	-1.458602
H	-3.121856	1.372136	0.654059
H	-3.950459	0.955956	-0.856366
H	-1.779301	-2.399801	-0.090199
H	0.802483	2.064431	-0.451675
H	2.350254	-0.444741	-2.683654
H	0.185048	-0.886277	0.990487
H	4.446291	-0.533549	-1.352625

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	1.725185
F2	C14	1.356071
F3	C14	1.355874
O4	C15	1.367030
O4	C11	1.400311
O5	C15	1.192466
N6	C10	1.439636
N6	C9	1.355197
N6	C8	1.445927
N7	C19	1.309741
N7	C17	1.324676
C8	C12	1.507968
C8	H20	1.094369
C8	H21	1.091659
C9	C13	1.346104
C9	C11	1.507238
C10	H22	1.093323
C10	H23	1.092561
C10	C14	1.521417
C11	H25	1.095887
C11	H24	1.092227
C12	C17	1.391229
C12	C16	1.389814
C13	C15	1.457322
C13	H26	1.077844
C14	H27	1.091158
C16	C18	1.382189
C16	H28	1.083825
C17	H29	1.084753
C18	H30	1.080073
C18	C19	1.387982

Total SCF energy

	Value	Units
Total Energy	-1383.84623684	Eh
Nuclear Repulsion	1568.39669291	Eh
Electronic Energy	-2952.24292975	Eh
One Electron Energy	-5014.46684554	Eh
Two Electron Energy	2062.22391579	Eh
Potential Energy	-2763.48366122	Eh
Kinetic Energy	1379.63742438	Eh
Virial Ratio	2.00305067
Dispersion correction	-0.015316681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.85970	11.37485	1.51515
y	-2.32982	3.50572	1.17589
z	-13.54891	10.60408	-2.94483
μ [Debye]			8.93268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.84623684	Eh
Final Single Point Energy	-1383.86155352
Nuclear Repulsion	1568.39669291	Eh
Dispersion correction	-0.015316681	Eh

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