Fluacrypyrim_CONF47_gas

Title:	Fluacrypyrim_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344780
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H21F3N2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Fluacrypyrim_CONF47_gas
F	-3.730886	-1.049604	1.594332
F	-4.848762	-0.437334	-0.138705
F	-3.975809	-2.403226	-0.058698
O	0.734430	-1.554460	-1.393632
O	-1.282122	2.511145	-1.127311
O	1.178609	-2.976996	1.814537
O	0.025410	0.869530	1.801890
O	3.015819	-2.542741	0.617924
N	-0.282580	0.481090	-1.375089
N	-2.461835	0.727596	-0.505967
C	2.509242	0.155192	-0.985123
C	2.381829	0.219453	0.405133
C	1.928951	-0.932834	-1.853487
C	3.250867	1.131530	-1.641992
C	-0.032374	3.144691	-1.466228
C	2.993470	1.269815	1.086206
C	1.583642	-0.753779	1.183152
C	3.865755	2.162515	-0.952709
C	3.732544	2.234622	0.424360
C	-0.327448	-0.808715	-1.147744
C	-0.124808	4.556647	-0.924201
C	0.197820	3.118326	-2.965539
C	-1.333928	1.201761	-1.008044
C	-1.465063	-1.439337	-0.630463
C	-2.505971	-0.586321	-0.348068
C	2.015563	-2.158040	1.166629
C	0.482621	-0.376178	1.854830
C	-3.785014	-1.119148	0.255493
C	1.523518	-4.353004	1.831457
C	-1.071042	1.198489	2.635536
H	1.762970	-0.532978	-2.857627
H	2.637127	-1.757627	-1.931238
H	3.338753	1.090824	-2.721702
H	0.780871	2.613261	-0.964906
H	2.895082	1.317877	2.162872
H	4.439401	2.906181	-1.490099
H	4.202607	3.034048	0.981496
H	-0.291195	4.558337	0.152631
H	-0.931915	5.116172	-1.398517
H	0.809621	5.083550	-1.117100
H	0.283226	2.100075	-3.340095
H	1.129328	3.634918	-3.199472
H	-0.609356	3.622907	-3.498492
H	-1.497134	-2.505696	-0.469799
H	-0.094980	-1.086841	2.440119
H	0.740346	-4.851335	2.397177
H	1.563642	-4.770175	0.824731
H	2.484923	-4.524788	2.316393
H	-0.739595	1.391436	3.658604
H	-1.825304	0.410109	2.643857
H	-1.522167	2.099493	2.227638

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	C28	1.341736
F2	C28	1.323564
F3	C28	1.335655
O4	C13	1.422943
O4	C20	1.320675
O5	C23	1.315825
O5	C15	1.441567
O6	C26	1.338270
O6	C29	1.418678
O7	C27	1.328018
O7	C30	1.416117
O8	C26	1.203987
N9	C20	1.310456
N9	C23	1.326432
N10	C25	1.324106
N10	C23	1.322531
C11	C14	1.390942
C11	C12	1.397560
C11	C13	1.508176
C12	C16	1.393279
C12	C17	1.479729
C13	H32	1.089882
C13	H31	1.093495
C14	C18	1.384243
C14	H33	1.084045
C15	C22	1.517108
C15	C21	1.515242
C15	H34	1.093210
C16	C19	1.383880
C16	H35	1.082220
C17	C27	1.343868
C17	C26	1.469278
C18	C19	1.385375
C18	H36	1.082080
C19	H37	1.081870
C20	C24	1.399797
C21	H38	1.089612
C21	H39	1.090626
C21	H40	1.089952
C22	H41	1.088311
C22	H43	1.090951
C22	H42	1.090550
C24	C25	1.375090
C24	H44	1.078871
C25	C28	1.511338
C27	H45	1.086843
C29	H48	1.090400
C29	H46	1.087075
C29	H47	1.090476
C30	H49	1.092590
C30	H51	1.087062
C30	H50	1.091111

Total SCF energy

	Value	Units
Total Energy	-1560.11050560	Eh
Nuclear Repulsion	3318.51857981	Eh
Electronic Energy	-4878.62908541	Eh
One Electron Energy	-8739.89645850	Eh
Two Electron Energy	3861.26737309	Eh
Potential Energy	-3114.17615201	Eh
Kinetic Energy	1554.06564641	Eh
Virial Ratio	2.00388971
Dispersion correction	-0.034171753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.35810	-29.70983	0.64827
y	21.43400	-21.08121	0.35278
z	-3.76312	4.08613	0.32301
μ [Debye]			2.04777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.1105056	Eh
Final Single Point Energy	-1560.14467735
Nuclear Repulsion	3318.51857981	Eh
Dispersion correction	-0.034171753	Eh

Report data

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