Fluacrypyrim_CONF34_gas

Title:	Fluacrypyrim_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344787
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_CONF34_gas
F	-4.577667	-1.620856	0.214395
F	-3.540867	-1.627109	-1.672056
F	-3.217570	-3.221285	-0.263263
O	1.034999	-1.350363	1.411105
O	-1.678329	2.213837	0.959966
O	1.186506	-1.199918	-2.143685
O	2.420242	2.547987	0.328871
O	-0.170586	0.574132	-2.122272
N	-0.373367	0.450056	1.268509
N	-2.530694	0.184699	0.351924
C	3.236658	-0.636918	0.754721
C	3.108188	-0.090251	-0.527700
C	2.141799	-0.517186	1.776951
C	4.402501	-1.313505	1.092241
C	-2.850390	2.858719	0.432457
C	4.151627	-0.242848	-1.432894
C	1.892535	0.650770	-0.934677
C	5.439739	-1.455016	0.184174
C	5.311300	-0.918090	-1.085863
C	-0.137973	-0.828476	1.106150
C	-2.430610	4.279155	0.112146
C	-3.984755	2.798623	1.437020
C	-1.548641	0.903926	0.850598
C	-1.106857	-1.708989	0.591370
C	-2.287860	-1.115507	0.235645
C	0.863199	0.042165	-1.791964
C	1.618033	1.885979	-0.491571
C	-3.419405	-1.905348	-0.372667
C	0.242875	-1.902699	-2.936592
C	1.888291	3.746951	0.864496
H	2.493659	-0.885578	2.742069
H	1.814732	0.511871	1.910983
H	4.499634	-1.739619	2.083758
H	-3.148820	2.347426	-0.485653
H	4.052657	0.184073	-2.422592
H	6.339843	-1.984327	0.467397
H	6.112311	-1.021402	-1.805980
H	-2.100501	4.809395	1.006674
H	-3.272478	4.827871	-0.309520
H	-1.623604	4.297334	-0.620813
H	-3.703998	3.279084	2.375468
H	-4.280660	1.771051	1.641898
H	-4.856843	3.319758	1.040796
H	-0.903657	-2.762567	0.480415
H	0.698611	2.379600	-0.796319
H	0.088411	-1.420848	-3.902676
H	0.661421	-2.893973	-3.088969
H	-0.722655	-1.987116	-2.437082
H	1.658663	4.469528	0.076812
H	2.650453	4.169327	1.514155
H	0.984366	3.552435	1.444951

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	1.329341
F2	C28	1.334384
F3	C28	1.335813
O4	C13	1.432841
O4	C20	1.319556
O5	C23	1.320851
O5	C15	1.438007
O6	C29	1.418817
O6	C26	1.330791
O7	C30	1.416821
O7	C27	1.324734
O8	C26	1.208637
N9	C20	1.310120
N9	C23	1.327372
N10	C25	1.327789
N10	C23	1.315443
C11	C14	1.389561
C11	C13	1.502666
C11	C12	1.399983
C12	C16	1.389758
C12	C17	1.480728
C13	H31	1.091316
C13	H32	1.088070
C14	H33	1.083565
C14	C18	1.385812
C15	C21	1.515405
C15	H34	1.092432
C15	C22	1.516424
C16	H35	1.082386
C16	C19	1.386082
C17	C27	1.340685
C17	C26	1.471351
C18	H36	1.081930
C18	C19	1.384839
C19	H37	1.082063
C20	C24	1.406783
C21	H40	1.090329
C21	H39	1.089786
C21	H38	1.091012
C22	H41	1.091032
C22	H43	1.090464
C22	H42	1.088779
C24	C25	1.368769
C24	H44	1.078716
C25	C28	1.508074
C27	H45	1.087138
C29	H47	1.086749
C29	H46	1.090577
C29	H48	1.090360
C30	H49	1.093294
C30	H50	1.086899
C30	H51	1.091716

Total SCF energy

	Value	Units
Total Energy	-1560.11442913	Eh
Nuclear Repulsion	3251.58162918	Eh
Electronic Energy	-4811.69605831	Eh
One Electron Energy	-8606.64471857	Eh
Two Electron Energy	3794.94866026	Eh
Potential Energy	-3114.19116458	Eh
Kinetic Energy	1554.07673544	Eh
Virial Ratio	2.00388507
Dispersion correction	-0.031344682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.72195	-16.78560	0.93636
y	29.28744	-28.40145	0.88599
z	3.86579	-3.37318	0.49261
μ [Debye]			3.50768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.11442913	Eh
Final Single Point Energy	-1560.14577382
Nuclear Repulsion	3251.58162918	Eh
Dispersion correction	-0.031344682	Eh

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