Flupyradifurone_CONF34_gas

Title:	Flupyradifurone_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352865
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_CONF34_gas
Cl	4.893535	-1.864685	1.416754
F	-0.407201	3.355574	-1.603613
F	-2.414282	3.132569	-0.778464
O	-3.982871	-0.654795	0.950228
O	-4.248131	-2.650768	-0.026336
N	-0.935191	0.734900	-0.385982
N	2.335859	-1.581680	1.051568
C	0.066322	0.264522	-1.323129
C	-2.005620	-0.037956	-0.083502
C	-0.664758	1.970909	0.302034
C	-3.053497	0.390965	0.913138
C	1.316195	-0.244012	-0.651069
C	-2.354381	-1.257436	-0.537021
C	-1.104287	3.214506	-0.446879
C	-3.601735	-1.656370	0.098772
C	2.578544	0.123645	-1.101955
C	1.262157	-1.105674	0.438558
C	3.707269	-0.372056	-0.476523
C	3.513054	-1.224251	0.601533
H	0.324891	1.067769	-2.013449
H	-0.379261	-0.516034	-1.939243
H	-1.144933	1.980407	1.281728
H	0.408090	2.051809	0.503274
H	-2.627325	0.538719	1.912050
H	-3.541960	1.320432	0.611063
H	-1.852584	-1.892242	-1.248576
H	-0.951748	4.116937	0.152060
H	2.683191	0.798163	-1.943775
H	0.308371	-1.433896	0.838824
H	4.701200	-0.104940	-0.804691

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	1.726403
F2	C14	1.357889
F3	C14	1.353791
O4	C15	1.368720
O4	C11	1.399545
O5	C15	1.192605
N6	C10	1.440215
N6	C9	1.354481
N6	C8	1.450010
N7	C19	1.309990
N7	C17	1.324839
C8	C12	1.507466
C8	H20	1.090232
C8	H21	1.089683
C9	C13	1.347013
C9	C11	1.508413
C10	H22	1.091081
C10	C14	1.516770
C10	H23	1.094553
C11	H24	1.096029
C11	H25	1.092591
C12	C16	1.389962
C12	C17	1.390204
C13	H26	1.077539
C13	C15	1.455772
C14	H27	1.093791
C16	H28	1.083783
C16	C18	1.382355
C17	H29	1.085196
C18	C19	1.387862
C18	H30	1.080252

Total SCF energy

	Value	Units
Total Energy	-1383.84669662	Eh
Nuclear Repulsion	1546.19760617	Eh
Electronic Energy	-2930.04430279	Eh
One Electron Energy	-4970.20638629	Eh
Two Electron Energy	2040.16208351	Eh
Potential Energy	-2763.47983319	Eh
Kinetic Energy	1379.63313657	Eh
Virial Ratio	2.00305412
Dispersion correction	-0.014618411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.05258	7.93143	1.87885
y	3.84503	-1.18849	2.65655
z	-2.14388	1.73370	-0.41019
μ [Debye]			8.33600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.84669662	Eh
Final Single Point Energy	-1383.86131503
Nuclear Repulsion	1546.19760617	Eh
Dispersion correction	-0.014618411	Eh

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