fluopyram_CONF115_gas

Title:	fluopyram_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422566
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_CONF115_gas
Cl	-2.693351	-3.217759	0.888118
F	4.328394	-1.212654	0.106132
F	5.251001	0.337561	1.271311
F	3.321163	-0.415145	1.835964
F	-3.725084	2.928610	0.054592
F	-5.251871	1.521096	0.630152
F	-3.682135	2.021470	2.007920
O	2.115519	-1.291761	-2.380572
N	1.292895	-1.378796	-0.279653
N	-1.433596	-0.161226	-1.273160
C	-0.679198	-2.448157	-1.339564
C	0.579967	-2.616758	-0.474584
C	-1.580607	-1.388852	-0.790414
C	2.440263	0.612239	-1.005482
C	1.962803	-0.785709	-1.291970
C	3.421545	0.954270	-0.074811
C	-2.510466	-1.635347	0.225825
C	-3.119926	0.662225	0.189029
C	-3.290669	-0.609385	0.717270
C	1.859878	1.611762	-1.778865
C	3.791497	2.285853	0.080407
C	-2.170167	0.833174	-0.805037
C	4.085386	-0.088382	0.779199
C	2.224980	2.936350	-1.614096
C	3.192231	3.274101	-0.681195
C	-3.946126	1.793139	0.716865
H	-0.383483	-2.159553	-2.346888
H	-1.191643	-3.409089	-1.403479
H	0.318137	-3.010484	0.507528
H	1.239073	-3.344231	-0.948017
H	1.103745	-0.844045	0.549731
H	-4.015249	-0.805570	1.497072
H	1.110341	1.338067	-2.509590
H	4.558451	2.560090	0.790825
H	-1.990815	1.804240	-1.249338
H	1.760629	3.702980	-2.219829
H	3.489953	4.305537	-0.550533

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	1.725140
F2	C23	1.332689
F3	C23	1.335013
F4	C23	1.344456
F5	C26	1.332951
F6	C26	1.336599
F7	C26	1.337404
O8	C15	1.210151
N9	H31	1.004796
N9	C15	1.351042
N9	C12	1.441809
N10	C22	1.323067
N10	C13	1.327299
C11	C12	1.536917
C11	H27	1.088780
C11	C13	1.495403
C11	H28	1.090906
C12	H29	1.090009
C12	H30	1.089852
C13	C17	1.399335
C14	C16	1.395008
C14	C15	1.504760
C14	C20	1.390688
C16	C21	1.390709
C16	C23	1.502378
C17	C19	1.379432
C18	C19	1.387510
C18	C26	1.496724
C18	C22	1.385436
C19	H32	1.082403
C20	C24	1.383829
C20	H33	1.081977
C21	C25	1.384121
C21	H34	1.080795
C22	H35	1.082839
C24	C25	1.385624
C24	H36	1.081784
C25	H37	1.081467

Total SCF energy

	Value	Units
Total Energy	-1860.54984678	Eh
Nuclear Repulsion	2589.38573476	Eh
Electronic Energy	-4449.93558154	Eh
One Electron Energy	-7711.52227471	Eh
Two Electron Energy	3261.58669317	Eh
Potential Energy	-3715.38859420	Eh
Kinetic Energy	1854.83874742	Eh
Virial Ratio	2.00307903
Dispersion correction	-0.020058977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.85708	-9.61148	-0.75440
y	-0.44031	0.94829	0.50798
z	-14.01686	14.59019	0.57333
μ [Debye]			2.73272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.54984678	Eh
Final Single Point Energy	-1860.56990575
Nuclear Repulsion	2589.38573476	Eh
Dispersion correction	-0.020058977	Eh

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