fluopyram_CONF71_gas

Title:	fluopyram_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422548
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_CONF71_gas
Cl	-3.138515	-2.316918	2.398122
F	4.969780	0.711264	-2.116664
F	4.188037	-1.058286	-1.188637
F	2.876605	0.270227	-2.269531
F	-4.277249	1.698785	-2.262686
F	-5.725512	0.938577	-0.858751
F	-4.380632	2.509026	-0.272159
O	2.618029	-1.680877	1.825045
N	1.436641	-1.164657	-0.031437
N	-1.348159	-0.669344	-0.700968
C	-0.540994	-2.418774	0.779450
C	0.708755	-2.407184	-0.090504
C	-1.591498	-1.435550	0.352808
C	2.949626	0.470709	0.892283
C	2.339768	-0.906347	0.933756
C	3.672927	1.007454	-0.175897
C	-2.811229	-1.324452	1.030005
C	-3.482303	0.360447	-0.507204
C	-3.764290	-0.424381	0.601834
C	2.797432	1.227265	2.049387
C	4.192158	2.294247	-0.079435
C	-2.253027	0.199076	-1.123406
C	3.928896	0.225392	-1.434929
C	3.305533	2.511317	2.135738
C	4.000804	3.048420	1.065199
C	-4.470555	1.379831	-0.982025
H	-0.974378	-3.423993	0.771007
H	-0.262029	-2.235560	1.820854
H	1.367849	-3.210811	0.234141
H	0.450607	-2.598494	-1.131567
H	1.115016	-0.425216	-0.632229
H	-4.708265	-0.347983	1.124864
H	2.271977	0.796267	2.890989
H	4.763360	2.714339	-0.894886
H	-1.979175	0.783166	-1.993415
H	3.166206	3.086840	3.041001
H	4.409059	4.048230	1.122582

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	1.721583
F2	C23	1.335767
F3	C23	1.332533
F4	C23	1.343833
F5	C26	1.333863
F6	C26	1.335971
F7	C26	1.336816
O8	C15	1.213145
N9	H31	1.005568
N9	C15	1.346833
N9	C12	1.441243
N10	C13	1.325417
N10	C22	1.323402
C11	H27	1.094695
C11	H28	1.093577
C11	C13	1.500770
C11	C12	1.522769
C12	H30	1.089519
C12	H29	1.088860
C13	C17	1.399529
C14	C15	1.506629
C14	C16	1.397236
C14	C20	1.390838
C16	C21	1.390950
C16	C23	1.504095
C17	C19	1.379052
C18	C19	1.387601
C18	C22	1.384509
C18	C26	1.497077
C19	H32	1.081890
C20	H33	1.081738
C20	C24	1.383623
C21	H34	1.080606
C21	C25	1.384045
C22	H35	1.083084
C24	H36	1.081730
C24	C25	1.384895
C25	H37	1.081474

Total SCF energy

	Value	Units
Total Energy	-1860.55351493	Eh
Nuclear Repulsion	2533.06469647	Eh
Electronic Energy	-4393.61821139	Eh
One Electron Energy	-7599.02941634	Eh
Two Electron Energy	3205.41120495	Eh
Potential Energy	-3715.38786200	Eh
Kinetic Energy	1854.83434708	Eh
Virial Ratio	2.00308338
Dispersion correction	-0.018200760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.41186	-16.13924	-0.72738
y	-2.44170	3.16995	0.72824
z	11.02734	-10.91815	0.10919
μ [Debye]			2.63091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.55351493	Eh
Final Single Point Energy	-1860.57171569
Nuclear Repulsion	2533.06469647	Eh
Dispersion correction	-0.018200760	Eh

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