Fluacrypyrim_CONF2_gas

Title:	Fluacrypyrim_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344793
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_CONF2_gas
F	-4.362835	-1.989592	0.968127
F	-3.877831	-1.566711	-1.087992
F	-2.969763	-3.244319	-0.090968
O	1.082169	-1.063392	1.675985
O	-1.796614	2.323309	0.946336
O	1.291347	-1.643242	-1.883377
O	2.215624	2.551755	-0.075039
O	-0.214579	-0.009475	-2.105131
N	-0.398949	0.656184	1.371886
N	-2.553103	0.209408	0.522389
C	3.263802	-0.405431	0.921526
C	3.096880	-0.140671	-0.442936
C	2.162440	-0.153247	1.910974
C	4.473263	-0.917714	1.373963
C	-2.966377	2.869236	0.312137
C	4.148570	-0.404696	-1.312531
C	1.833654	0.424144	-0.971226
C	5.518877	-1.168363	0.499722
C	5.353086	-0.911815	-0.850858
C	-0.114296	-0.622443	1.339887
C	-2.758733	2.919260	-1.190758
C	-3.167433	4.242180	0.919524
C	-1.601236	1.015476	0.938126
C	-1.049666	-1.590156	0.932654
C	-2.255727	-1.085283	0.531869
C	0.861326	-0.395546	-1.712029
C	1.470360	1.698101	-0.759805
C	-3.376673	-1.980802	0.070275
C	0.407775	-2.533485	-2.547182
C	1.591686	3.782760	0.249911
H	2.518469	-0.349829	2.923862
H	1.806992	0.874627	1.876721
H	4.597841	-1.128876	2.429486
H	-3.824720	2.233917	0.540566
H	4.021605	-0.197602	-2.367243
H	6.453320	-1.566672	0.872090
H	6.159589	-1.104136	-1.546030
H	-1.920601	3.570543	-1.446835
H	-3.649468	3.318919	-1.676297
H	-2.568770	1.930818	-1.607632
H	-2.317750	4.895999	0.716952
H	-3.306953	4.184903	1.998752
H	-4.054935	4.708063	0.491792
H	-0.800026	-2.639508	0.920281
H	0.524974	2.064607	-1.153371
H	-0.530071	-2.651783	-2.002706
H	0.178777	-2.197677	-3.559164
H	0.924131	-3.488703	-2.590140
H	2.321483	4.371269	0.799801
H	0.709723	3.624189	0.872683
H	1.302837	4.333068	-0.649635

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	1.333691
F2	C28	1.328237
F3	C28	1.337180
O4	C13	1.431981
O4	C20	1.318684
O5	C23	1.322372
O5	C15	1.438259
O6	C29	1.419109
O6	C26	1.330798
O7	C30	1.417838
O7	C27	1.324027
O8	C26	1.208781
N9	C23	1.327679
N9	C20	1.310320
N10	C25	1.328438
N10	C23	1.314775
C11	C14	1.389219
C11	C13	1.501866
C11	C12	1.399899
C12	C17	1.481164
C12	C16	1.389948
C13	H31	1.091487
C13	H32	1.088137
C14	C18	1.385796
C14	H33	1.083623
C15	H34	1.092045
C15	C21	1.517996
C15	C22	1.514701
C16	C19	1.386063
C16	H35	1.082324
C17	C27	1.341510
C17	C26	1.471769
C18	H36	1.081893
C18	C19	1.384691
C19	H37	1.081988
C20	C24	1.406138
C21	H38	1.091884
C21	H40	1.089444
C21	H39	1.090360
C22	H41	1.091089
C22	H42	1.089715
C22	H43	1.089799
C24	H44	1.078709
C24	C25	1.367519
C25	C28	1.507164
C27	H45	1.087647
C29	H48	1.086697
C29	H46	1.090873
C29	H47	1.090557
C30	H50	1.091260
C30	H49	1.086888
C30	H51	1.093369

Total SCF energy

	Value	Units
Total Energy	-1560.11532189	Eh
Nuclear Repulsion	3255.91793048	Eh
Electronic Energy	-4816.03325237	Eh
One Electron Energy	-8615.24236548	Eh
Two Electron Energy	3799.20911311	Eh
Potential Energy	-3114.19147695	Eh
Kinetic Energy	1554.07615505	Eh
Virial Ratio	2.00388602
Dispersion correction	-0.031702802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.48985	-17.55652	0.93333
y	29.66323	-28.71543	0.94780
z	-3.62857	3.85499	0.22642
μ [Debye]			3.42972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.11532189	Eh
Final Single Point Energy	-1560.14702469
Nuclear Repulsion	3255.91793048	Eh
Dispersion correction	-0.031702802	Eh

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