Fluacrypyrim_CONF48_gas

Title:	Fluacrypyrim_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344779
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_CONF48_gas
F	-4.789297	-1.041796	-0.768656
F	-3.749242	-2.118574	0.776670
F	-4.322096	-0.070514	1.097013
O	0.714269	-1.502450	-1.264327
O	-1.412836	2.511133	-1.649073
O	1.169769	-2.979528	1.951024
O	0.065625	0.883828	1.870907
O	2.987532	-2.593592	0.709357
N	-0.318654	0.514737	-1.502064
N	-2.539259	0.813020	-0.762178
C	2.540786	0.134577	-0.887724
C	2.426146	0.180795	0.504147
C	1.916975	-0.927018	-1.756135
C	3.328437	1.081329	-1.534409
C	-0.188053	3.149693	-2.054586
C	3.102035	1.181303	1.199971
C	1.595829	-0.773181	1.274821
C	4.011552	2.057505	-0.830439
C	3.895303	2.109910	0.548969
C	-0.350949	-0.736892	-1.113747
C	0.627680	3.523312	-0.831879
C	-0.597425	4.357713	-2.871955
C	-1.409610	1.243554	-1.295056
C	-1.483505	-1.314565	-0.524836
C	-2.551393	-0.459550	-0.396173
C	2.004428	-2.184646	1.271250
C	0.492501	-0.373740	1.927161
C	-3.866046	-0.926257	0.183702
C	1.492309	-4.360722	1.981694
C	-1.084998	1.202178	2.630649
H	1.749224	-0.522089	-2.757477
H	2.596361	-1.774982	-1.841467
H	3.407280	1.053554	-2.615304
H	0.387283	2.460453	-2.677171
H	3.013324	1.215246	2.278084
H	4.623843	2.776947	-1.358250
H	4.417659	2.868748	1.116188
H	0.910017	2.650467	-0.245128
H	0.074214	4.213391	-0.192629
H	1.550155	4.015750	-1.139497
H	-1.191383	4.072023	-3.739728
H	0.292213	4.875490	-3.230142
H	-1.178384	5.062196	-2.275840
H	-1.488522	-2.344609	-0.204449
H	-0.105649	-1.072032	2.506506
H	0.714943	-4.836868	2.573844
H	1.501711	-4.794520	0.981244
H	2.462114	-4.540661	2.446496
H	-0.896520	1.100704	3.702542
H	-1.938925	0.580020	2.355658
H	-1.330654	2.237444	2.409917

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	1.331438
F2	C28	1.336740
F3	C28	1.332072
O4	C13	1.421091
O4	C20	1.320395
O5	C23	1.316091
O5	C15	1.439546
O6	C26	1.338128
O6	C29	1.418686
O7	C27	1.329235
O7	C30	1.415093
O8	C26	1.203933
N9	C20	1.310881
N9	C23	1.328236
N10	C25	1.324213
N10	C23	1.321145
C11	C14	1.391019
C11	C12	1.397349
C11	C13	1.506739
C12	C16	1.393561
C12	C17	1.481025
C13	H32	1.089904
C13	H31	1.093066
C14	H33	1.084123
C14	C18	1.383886
C15	H34	1.092555
C15	C22	1.514922
C15	C21	1.516583
C16	C19	1.383976
C16	H35	1.082289
C17	C27	1.342547
C17	C26	1.469421
C18	H36	1.082165
C18	C19	1.385289
C19	H37	1.081863
C20	C24	1.401144
C21	H38	1.088967
C21	H40	1.089993
C21	H39	1.091409
C22	H43	1.090487
C22	H41	1.089695
C22	H42	1.089884
C24	H44	1.078732
C24	C25	1.374041
C25	C28	1.510756
C27	H45	1.086755
C29	H48	1.090386
C29	H46	1.087039
C29	H47	1.090490
C30	H49	1.093058
C30	H51	1.086667
C30	H50	1.091738

Total SCF energy

	Value	Units
Total Energy	-1560.11228524	Eh
Nuclear Repulsion	3292.07344370	Eh
Electronic Energy	-4852.18572894	Eh
One Electron Energy	-8686.99641730	Eh
Two Electron Energy	3834.81068837	Eh
Potential Energy	-3114.17898546	Eh
Kinetic Energy	1554.06670023	Eh
Virial Ratio	2.00389017
Dispersion correction	-0.033619184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.00043	-30.26323	0.73721
y	20.41765	-20.09486	0.32279
z	-2.09583	2.48599	0.39015
μ [Debye]			2.27330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.11228524	Eh
Final Single Point Energy	-1560.14590442
Nuclear Repulsion	3292.0734437	Eh
Dispersion correction	-0.033619184	Eh

Report data

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