Fluacrypyrim_CONF49_water

Title:	Fluacrypyrim_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344684
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_CONF49_water
F	-2.865648	-3.357814	-0.096220
F	-3.857633	-1.762279	0.950208
F	-4.284705	-2.113998	-1.129006
O	1.088265	-0.942199	-1.815458
O	-1.857414	2.298170	-0.784114
O	-0.088410	-0.375010	2.043311
O	2.187416	2.475417	0.369401
O	1.413040	-1.971876	1.611790
N	-0.442809	0.703828	-1.374457
N	-2.558581	0.136615	-0.500711
C	3.281865	-0.288618	-1.099833
C	3.151943	-0.184766	0.291153
C	2.137659	0.019083	-2.022340
C	4.496724	-0.693609	-1.642873
C	-3.011545	2.795190	-0.069221
C	4.239709	-0.503692	1.098119
C	1.879696	0.236350	0.926763
C	5.579009	-0.997314	-0.829668
C	5.448083	-0.905755	0.547126
C	-0.115693	-0.563956	-1.427051
C	-3.203691	4.221539	-0.533514
C	-2.768834	2.703866	1.424394
C	-1.638079	0.999304	-0.874910
C	-1.010306	-1.587437	-1.064901
C	-2.221524	-1.146746	-0.614689
C	1.070283	-0.807881	1.552746
C	1.470233	1.518252	0.934153
C	-3.309701	-2.107117	-0.214620
C	-0.927540	-1.327559	2.693836
C	1.632360	3.789626	0.425710
H	1.762542	1.030545	-1.884250
H	2.452631	-0.080084	-3.060902
H	4.594628	-0.777458	-2.718451
H	-3.883393	2.200386	-0.346503
H	4.140153	-0.427204	2.173741
H	6.515494	-1.311494	-1.271149
H	6.281964	-1.146659	1.193006
H	-2.342461	4.843082	-0.281746
H	-4.078103	4.646225	-0.041651
H	-3.369368	4.275485	-1.609989
H	-2.598728	1.679036	1.755033
H	-3.641792	3.079317	1.958408
H	-1.909228	3.308603	1.718266
H	-0.730414	-2.627988	-1.127904
H	0.539831	1.821230	1.406367
H	-0.460016	-1.710504	3.600777
H	-1.833777	-0.791452	2.959842
H	-1.177601	-2.161844	2.040414
H	0.668802	3.828131	-0.084383
H	2.332598	4.448520	-0.079913
H	1.511786	4.118914	1.458297

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	1.332458
F2	C28	1.332654
F3	C28	1.336706
O4	C20	1.320395
O4	C13	1.438086
O5	C15	1.445724
O5	C23	1.320380
O6	C26	1.330639
O6	C29	1.426419
O7	C30	1.427727
O7	C27	1.322672
O8	C26	1.214847
N9	C20	1.310362
N9	C23	1.328730
N10	C25	1.331771
N10	C23	1.315896
C11	C12	1.400895
C11	C13	1.501635
C11	C14	1.390968
C12	C17	1.483223
C12	C16	1.391453
C13	H31	1.087583
C13	H32	1.089795
C14	H33	1.083275
C14	C18	1.387400
C15	C22	1.515960
C15	C21	1.512270
C15	H34	1.091236
C16	H35	1.082924
C16	C19	1.387593
C17	C27	1.345729
C17	C26	1.461993
C18	C19	1.386033
C18	H36	1.081951
C19	H37	1.081921
C20	C24	1.406769
C21	H38	1.091522
C21	H40	1.090485
C21	H39	1.089442
C22	H43	1.091325
C22	H41	1.090199
C22	H42	1.090041
C24	C25	1.365265
C24	H44	1.079377
C25	C28	1.505489
C27	H45	1.086476
C29	H48	1.088817
C29	H46	1.089847
C29	H47	1.086018
C30	H51	1.090507
C30	H50	1.086338
C30	H49	1.090927

Solvation input


CPCM Dielectric	-0.04301457Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1560.12939901	Eh
Nuclear Repulsion	3258.70768185	Eh
Electronic Energy	-4818.83708085	Eh
One Electron Energy	-8621.62235710	Eh
Two Electron Energy	3802.78527625	Eh
Potential Energy	-3114.13938744	Eh
Kinetic Energy	1554.00998843	Eh
Virial Ratio	2.00393782
Dispersion correction	-0.032280777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.02777	-15.14240	-0.11463
y	33.68082	-30.75176	2.92907
z	7.81748	-7.55157	0.26591
μ [Debye]			7.48139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.12939901	Eh
Final Single Point Energy	-1560.16167978
CPCM Dielectric	-0.04301457	Eh
Nuclear Repulsion	3258.70768185	Eh
Dispersion correction	-0.032280777	Eh

Report data

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