fluxapyroxad_CONF30_water

Title:	fluxapyroxad_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422385
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_CONF30_water
F	0.456063	2.331291	0.490449
F	1.542184	2.138589	2.373788
F	-1.434491	1.843401	-2.585095
F	-3.693799	1.663579	1.491566
F	-2.920417	3.048505	-0.687377
O	0.518818	-0.571681	1.488290
N	0.943056	-1.823833	-0.348288
N	4.327775	0.683919	-0.550549
N	3.768186	1.765837	-0.026358
C	-1.441810	-2.310662	-0.091756
C	-0.112609	-2.741016	-0.170095
C	2.370233	0.014409	0.148949
C	-1.817998	-0.890429	-0.250369
C	2.588694	1.380567	0.414865
C	1.198566	-0.800972	0.502858
C	3.529680	-0.388691	-0.478870
C	-2.437076	-3.263619	0.117641
C	0.189629	-4.094845	-0.084188
C	-2.594601	-0.269968	0.723101
C	-1.423489	-0.175960	-1.378204
C	-2.133777	-4.613107	0.207190
C	1.697810	2.386043	1.043891
C	-0.816309	-5.031432	0.091353
C	5.653917	0.733221	-1.127785
C	-1.797094	1.143483	-1.507649
C	-2.955800	1.049548	0.563639
C	-2.563149	1.772724	-0.545632
H	1.571032	-1.986674	-1.121650
H	3.844390	-1.352131	-0.848300
H	-3.468862	-2.941862	0.181892
H	1.223183	-4.410643	-0.145204
H	-2.903259	-0.800760	1.613941
H	-0.840367	-0.637839	-2.163134
H	2.088621	3.397504	0.927299
H	-2.925833	-5.334625	0.354957
H	-0.567680	-6.082293	0.152301
H	5.612733	0.522708	-2.193863
H	6.060112	1.727391	-0.976565
H	6.302236	0.007070	-0.643714

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	1.360600
F2	C22	1.361646
F3	C25	1.335012
F4	C26	1.335187
F5	C27	1.332422
O6	C15	1.218896
N7	C15	1.354983
N7	H28	1.009435
N7	C11	1.409754
N8	C24	1.447164
N8	N9	1.326070
N8	C16	1.338875
N9	C14	1.316933
C10	C17	1.393746
C10	C13	1.477747
C10	C11	1.399327
C11	C18	1.389813
C12	C15	1.470681
C12	C16	1.378754
C12	C14	1.408838
C13	C19	1.391304
C13	C20	1.392162
C14	C22	1.483351
C16	H29	1.078767
C17	C21	1.386047
C17	H30	1.082699
C18	H31	1.082444
C18	C23	1.385612
C19	H32	1.081945
C19	C26	1.377322
C20	H33	1.081424
C20	C25	1.377413
C21	H35	1.081562
C21	C23	1.387132
C22	H34	1.090587
C23	H36	1.081591
C24	H37	1.087444
C24	H38	1.084544
C24	H39	1.087170
C25	C27	1.381398
C26	C27	1.381174

Solvation input


CPCM Dielectric	-0.05153211Eh
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	-1431.99878917	Eh
Nuclear Repulsion	2560.94443457	Eh
Electronic Energy	-3992.94322375	Eh
One Electron Energy	-7059.77405822	Eh
Two Electron Energy	3066.83083447	Eh
Potential Energy	-2858.70322355	Eh
Kinetic Energy	1426.70443438	Eh
Virial Ratio	2.00371090
Dispersion correction	-0.020575973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.64154	-17.43687	3.20467
y	-26.96553	23.73981	-3.22572
z	-5.62962	2.95164	-2.67798
μ [Debye]			13.41307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1431.99878917	Eh
Final Single Point Energy	-1432.01936514
CPCM Dielectric	-0.05153211	Eh
Nuclear Repulsion	2560.94443457	Eh
Dispersion correction	-0.020575973	Eh

Report data

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