fluopyram_CONF139_gas

Title:	fluopyram_CONF139_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422561
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H11ClF6N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
fluopyram_CONF139_gas
Cl	-0.986090	-0.270797	2.578694
F	4.085467	-1.471496	-1.199247
F	5.812840	-0.195382	-1.176321
F	5.229365	-1.227428	0.611854
F	-5.950659	1.165569	0.552233
F	-4.508254	2.571962	-0.194628
F	-5.474579	1.200097	-1.547246
O	2.282818	-1.777148	1.230010
N	0.911061	-1.172524	-0.461533
N	-2.724511	-1.674905	-0.682897
C	-0.865379	-2.619424	0.500652
C	0.231885	-2.444538	-0.551050
C	-1.913082	-1.558689	0.361530
C	2.554754	0.398442	0.295841
C	1.925952	-0.964169	0.409386
C	3.888428	0.582599	-0.072584
C	-2.040072	-0.470220	1.228998
C	-3.860992	0.324402	-0.083086
C	-3.023756	0.475162	1.010888
C	1.783451	1.505360	0.625966
C	4.425383	1.862342	-0.096419
C	-3.665319	-0.774983	-0.905513
C	4.756152	-0.585904	-0.452827
C	2.326792	2.780578	0.609246
C	3.650107	2.958446	0.248157
C	-4.954080	1.317820	-0.325171
H	-1.339931	-3.589042	0.337868
H	-0.421898	-2.632429	1.494089
H	0.957606	-3.252035	-0.447038
H	-0.206170	-2.520406	-1.545915
H	0.740891	-0.483612	-1.172323
H	-3.124891	1.314057	1.687067
H	0.753701	1.364838	0.926276
H	5.453798	2.016923	-0.389826
H	-4.285315	-0.942062	-1.777870
H	1.715181	3.630608	0.879917
H	4.083839	3.948938	0.228885

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	C17	1.724044
F2	C23	1.338370
F3	C23	1.338858
F4	C23	1.330049
F5	C26	1.336483
F6	C26	1.337413
F7	C26	1.333509
O8	C15	1.209013
N9	H31	1.004380
N9	C15	1.353483
N9	C12	1.444754
N10	C22	1.320809
N10	C13	1.327686
C11	C12	1.529918
C11	H28	1.088008
C11	C13	1.497396
C11	H27	1.091722
C12	H30	1.089681
C12	H29	1.090661
C13	C17	1.397638
C14	C16	1.395828
C14	C15	1.504989
C14	C20	1.388941
C16	C21	1.388031
C16	C23	1.504303
C17	C19	1.381649
C18	C26	1.496772
C18	C19	1.385811
C18	C22	1.386839
C19	H32	1.082216
C20	C24	1.386247
C20	H33	1.081812
C21	H34	1.080565
C21	C25	1.386084
C22	H35	1.083198
C24	H36	1.081611
C24	C25	1.383179
C25	H37	1.081466

Total SCF energy

	Value	Units
Total Energy	-1860.54952911	Eh
Nuclear Repulsion	2566.50860496	Eh
Electronic Energy	-4427.05813407	Eh
One Electron Energy	-7665.89573459	Eh
Two Electron Energy	3238.83760051	Eh
Potential Energy	-3715.39519993	Eh
Kinetic Energy	1854.84567082	Eh
Virial Ratio	2.00307511
Dispersion correction	-0.019821757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.91089	-6.62444	-0.71355
y	-2.58637	3.69473	1.10836
z	-1.13803	0.61392	-0.52412
μ [Debye]			3.60569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.54952911	Eh
Final Single Point Energy	-1860.56935087
Nuclear Repulsion	2566.50860496	Eh
Dispersion correction	-0.019821757	Eh

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