fluxapyroxad_CONF25_water

Title:	fluxapyroxad_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422388
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12F5N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fluxapyroxad_CONF25_water
F	0.434523	2.285764	-0.947908
F	2.126834	3.081342	-2.079064
F	-3.702770	1.350858	-1.682753
F	-1.279738	2.135704	2.223799
F	-2.800845	3.054291	0.200196
O	0.457291	-0.888567	-1.403592
N	0.925927	-1.886860	0.571793
N	4.169163	0.831082	0.448905
N	3.620071	1.725126	-0.366671
C	-1.471558	-2.370205	0.449332
C	-0.144814	-2.804823	0.553072
C	2.284868	-0.072899	-0.173441
C	-1.823987	-0.936006	0.395298
C	2.482984	1.192517	-0.758769
C	1.149305	-0.972983	-0.399597
C	3.410318	-0.258595	0.603328
C	-2.482710	-3.328404	0.414620
C	0.139989	-4.160709	0.660812
C	-1.370105	-0.057570	1.375831
C	-2.624056	-0.462718	-0.639760
C	-2.196983	-4.680528	0.519975
C	1.548977	1.930283	-1.652866
C	-0.881015	-5.097460	0.656677
C	5.464230	1.068626	1.050198
C	-2.945506	0.875886	-0.691169
C	-1.703243	1.276533	1.294246
C	-2.488412	1.760990	0.265691
H	1.565468	-1.943424	1.350880
H	3.725777	-1.083549	1.222147
H	-3.512595	-3.004706	0.332446
H	1.171301	-4.479934	0.739402
H	-0.768418	-0.400963	2.206185
H	-2.979020	-1.123538	-1.419454
H	1.232173	1.359037	-2.522107
H	-3.001569	-5.403121	0.505054
H	-0.645292	-6.149208	0.746698
H	5.388894	1.030932	2.134104
H	6.180905	0.323257	0.713704
H	5.807801	2.053025	0.751503

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	C22	1.365775
F2	C22	1.356650
F3	C25	1.335023
F4	C26	1.334766
F5	C27	1.332115
O6	C15	1.222299
N7	C15	1.352282
N7	H28	1.009549
N7	C11	1.410494
N8	C24	1.447473
N8	N9	1.328902
N8	C16	1.336820
N9	C14	1.315439
C10	C13	1.477854
C10	C17	1.393477
C10	C11	1.399966
C11	C18	1.389657
C12	C16	1.380033
C12	C15	1.466561
C12	C14	1.408239
C13	C19	1.392517
C13	C20	1.391207
C14	C22	1.488649
C16	H29	1.078425
C17	H30	1.082680
C17	C21	1.385994
C18	H31	1.082444
C18	C23	1.385629
C19	C26	1.377486
C19	H32	1.081404
C20	C25	1.377619
C20	H33	1.081945
C21	H35	1.081537
C21	C23	1.387188
C22	H34	1.087321
C23	H36	1.081593
C24	H39	1.084574
C24	H37	1.087175
C24	H38	1.087394
C25	C27	1.381277
C26	C27	1.381707

Solvation input


CPCM Dielectric	-0.04985452Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1431.99916034	Eh
Nuclear Repulsion	2558.03820980	Eh
Electronic Energy	-3990.03737014	Eh
One Electron Energy	-7053.46738094	Eh
Two Electron Energy	3063.43001080	Eh
Potential Energy	-2858.70059531	Eh
Kinetic Energy	1426.70143497	Eh
Virial Ratio	2.00371327
Dispersion correction	-0.020670270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.17230	-15.50388	2.66843
y	-28.64961	24.87274	-3.77687
z	8.49178	-5.78691	2.70488
μ [Debye]			13.61739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1431.99916034	Eh
Final Single Point Energy	-1432.01983061
CPCM Dielectric	-0.04985452	Eh
Nuclear Repulsion	2558.0382098	Eh
Dispersion correction	-0.020670270	Eh

Report data

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