fluxapyroxad_CONF10_gas

Title:	fluxapyroxad_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422418
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12F5N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fluxapyroxad_CONF10_gas
F	3.695672	-1.764049	-1.488279
F	2.568870	-0.500029	-2.855521
F	-2.163713	2.877781	-1.194544
F	-3.482668	1.363717	3.020341
F	-3.163583	3.384737	1.261159
O	0.492488	-0.628886	1.490790
N	0.541655	-1.234366	-0.689820
N	3.514874	2.018749	0.536636
N	4.010317	1.420280	-0.534458
C	-1.773402	-1.837253	-0.171110
C	-0.497585	-2.184215	-0.623615
C	2.147807	0.353197	0.158357
C	-2.122613	-0.452975	0.208331
C	3.200684	0.412406	-0.783766
C	0.999337	-0.548888	0.393845
C	2.408184	1.416069	0.992738
C	-2.747704	-2.829975	-0.110356
C	-0.232331	-3.485214	-1.032751
C	-2.643594	-0.191064	1.470339
C	-1.960618	0.588824	-0.699103
C	-2.482695	-4.126145	-0.519956
C	3.560467	-0.483198	-1.910469
C	-1.222358	-4.452171	-0.995440
C	4.144360	3.211055	1.047095
C	-2.310597	1.871653	-0.333370
C	-2.990835	1.098124	1.811811
C	-2.828593	2.144123	0.920306
H	1.021689	-1.141611	-1.568697
H	1.869720	1.758042	1.861212
H	-3.739409	-2.567196	0.235689
H	0.767431	-3.737352	-1.363764
H	-2.742785	-0.981231	2.201770
H	-1.573807	0.410044	-1.692791
H	4.483800	-0.160559	-2.394398
H	-3.261734	-4.875239	-0.477004
H	-1.003096	-5.460255	-1.320551
H	3.944928	4.060944	0.396657
H	3.754955	3.423377	2.038781
H	5.218084	3.056889	1.112341

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C22	1.355398
F2	C22	1.369916
F3	C25	1.332475
F4	C26	1.331534
F5	C27	1.329482
O6	C15	1.211026
N7	C15	1.361500
N7	H28	1.005714
N7	C11	1.409474
N8	C16	1.340155
N8	N9	1.323205
N8	C24	1.441671
N9	C14	1.316613
C10	C13	1.477210
C10	C17	1.392283
C10	C11	1.397445
C11	C18	1.389370
C12	C16	1.376112
C12	C14	1.414090
C12	C15	1.479255
C13	C20	1.391051
C13	C19	1.390210
C14	C22	1.483580
C16	H29	1.077560
C17	H30	1.082718
C17	C21	1.384940
C18	H31	1.082898
C18	C23	1.384396
C19	C26	1.378109
C19	H32	1.081293
C20	H33	1.081203
C20	C25	1.379093
C21	H35	1.081614
C21	C23	1.385939
C22	H34	1.091250
C23	H36	1.081668
C24	H39	1.086696
C24	H38	1.086351
C24	H37	1.088648
C25	C27	1.383569
C26	C27	1.383914

Total SCF energy

	Value	Units
Total Energy	-1431.98644342	Eh
Nuclear Repulsion	2509.29744130	Eh
Electronic Energy	-3941.28388472	Eh
One Electron Energy	-6954.25996308	Eh
Two Electron Energy	3012.97607836	Eh
Potential Energy	-2858.71016119	Eh
Kinetic Energy	1426.72371777	Eh
Virial Ratio	2.00368868
Dispersion correction	-0.019821568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.73148	-9.59185	1.13963
y	-10.83678	10.92831	0.09153
z	0.49486	-0.79828	-0.30342
μ [Debye]			3.00663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1431.98644342	Eh
Final Single Point Energy	-1432.00626499
Nuclear Repulsion	2509.2974413	Eh
Dispersion correction	-0.019821568	Eh

Report data

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