Flupyradifurone_CONF46_gas

Title:	Flupyradifurone_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352856
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_CONF46_gas
Cl	4.520599	-2.764331	1.039464
F	-0.742603	3.995726	-0.846834
F	-2.768718	3.259342	-0.518022
O	-3.691714	-0.997278	0.244190
O	-3.241158	-2.760521	-1.056360
N	-0.839463	1.195739	-0.017304
N	3.402955	-1.123273	-0.637333
C	0.384643	1.098758	-0.779453
C	-1.754187	0.202050	-0.134416
C	-1.050883	2.344472	0.822674
C	-3.063351	0.198463	0.611157
C	1.361594	0.071926	-0.258485
C	-1.686660	-0.931761	-0.855091
C	-1.606118	3.562308	0.105478
C	-2.902277	-1.701824	-0.625131
C	1.246285	-0.536388	0.984072
C	2.463825	-0.275896	-1.028012
C	2.214875	-1.428906	1.403096
C	3.277474	-1.673211	0.544338
H	0.864690	2.077070	-0.783001
H	0.142697	0.885841	-1.825588
H	-1.730098	2.098645	1.641673
H	-0.108708	2.630524	1.298330
H	-2.914032	0.218184	1.697261
H	-3.689330	1.052213	0.340449
H	-0.893185	-1.284722	-1.492866
H	-1.787592	4.386820	0.801167
H	0.401093	-0.327506	1.626937
H	2.600280	0.153039	-2.016624
H	2.149191	-1.923660	2.361077

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	1.726572
F2	C14	1.356616
F3	C14	1.353580
O4	C15	1.369421
O4	C11	1.399750
O5	C15	1.192325
N6	C10	1.438697
N6	C9	1.355674
N6	C8	1.445238
N7	C17	1.323874
N7	C19	1.309398
C8	C12	1.510041
C8	H20	1.089749
C8	H21	1.094655
C9	C11	1.506586
C9	C13	1.345162
C10	H22	1.092027
C10	C14	1.518480
C10	H23	1.093512
C11	H24	1.096498
C11	H25	1.092713
C12	C17	1.388548
C12	C16	1.388269
C13	C15	1.457259
C13	H26	1.077470
C14	H27	1.093954
C16	H28	1.082246
C16	C18	1.382149
C17	H29	1.086259
C18	H30	1.080196
C18	C19	1.387900

Total SCF energy

	Value	Units
Total Energy	-1383.84652740	Eh
Nuclear Repulsion	1551.85898607	Eh
Electronic Energy	-2935.70551348	Eh
One Electron Energy	-4981.60052153	Eh
Two Electron Energy	2045.89500805	Eh
Potential Energy	-2763.48156488	Eh
Kinetic Energy	1379.63503748	Eh
Virial Ratio	2.00305261
Dispersion correction	-0.014789873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.56451	8.00376	0.43925
y	6.23524	-3.38279	2.85245
z	3.22916	-1.62307	1.60609
μ [Debye]			8.39522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.8465274	Eh
Final Single Point Energy	-1383.86131727
Nuclear Repulsion	1551.85898607	Eh
Dispersion correction	-0.014789873	Eh

Report data

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