Flupyradifurone_CONF35_gas

Title:	Flupyradifurone_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352864
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_CONF35_gas
Cl	4.788669	-2.574219	0.034889
F	-3.036313	2.896621	-0.267780
F	-1.210477	3.951019	0.291480
O	-2.692820	-1.859462	0.653557
O	-4.373399	-2.023051	-0.814472
N	-0.851698	1.110785	-0.209091
N	3.264018	-0.943248	1.364714
C	0.248888	1.202640	0.725379
C	-1.744174	0.091350	-0.139920
C	-1.011634	2.135581	-1.205898
C	-1.626350	-0.987750	0.903996
C	1.362207	0.212836	0.477500
C	-2.816128	-0.189676	-0.902421
C	-1.840377	3.314949	-0.733641
C	-3.420959	-1.423114	-0.418475
C	1.584563	-0.386210	-0.757112
C	2.240486	-0.114337	1.501765
C	2.646666	-1.256384	-0.914235
C	3.454077	-1.491971	0.191100
H	-0.113431	1.102030	1.752907
H	0.651596	2.214255	0.669029
H	-0.031618	2.505958	-1.517995
H	-1.475959	1.712175	-2.099807
H	-0.677220	-1.527788	0.836240
H	-1.708833	-0.577307	1.916411
H	-3.240243	0.369566	-1.719238
H	-2.006703	4.042695	-1.533553
H	0.925317	-0.192540	-1.594102
H	2.110153	0.310963	2.492591
H	2.841729	-1.743099	-1.858587

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	1.725340
F2	C14	1.349921
F3	C14	1.360967
O4	C11	1.399986
O4	C15	1.367420
O5	C15	1.193264
N6	C10	1.438545
N6	C9	1.356667
N6	C8	1.446707
N7	C17	1.324196
N7	C19	1.309423
C8	H20	1.094171
C8	H21	1.090282
C8	C12	1.510177
C9	C11	1.506021
C9	C13	1.345165
C10	C14	1.516823
C10	H23	1.092677
C10	H22	1.093167
C11	H24	1.094111
C11	H25	1.095560
C12	C17	1.388357
C12	C16	1.390167
C13	H26	1.076947
C13	C15	1.456500
C14	H27	1.094138
C16	C18	1.382011
C16	H28	1.082897
C17	H29	1.086095
C18	H30	1.080158
C18	C19	1.388949

Total SCF energy

	Value	Units
Total Energy	-1383.84550430	Eh
Nuclear Repulsion	1552.89596126	Eh
Electronic Energy	-2936.74146555	Eh
One Electron Energy	-4983.60787449	Eh
Two Electron Energy	2046.86640894	Eh
Potential Energy	-2763.48194758	Eh
Kinetic Energy	1379.63644328	Eh
Virial Ratio	2.00305085
Dispersion correction	-0.014907048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.04124	6.49520	1.45396
y	4.74690	-2.47786	2.26904
z	-2.49079	1.69421	-0.79658
μ [Debye]			7.14290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.8455043	Eh
Final Single Point Energy	-1383.86041134
Nuclear Repulsion	1552.89596126	Eh
Dispersion correction	-0.014907048	Eh

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