pyraflufen-ethyl_CONF65_water

Title:	pyraflufen-ethyl_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362557
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13Cl2F3N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
pyraflufen-ethyl_CONF65_water
Cl	-1.664574	0.497718	-2.309576
Cl	4.835436	-1.495597	-0.690644
F	0.355525	-3.583104	0.163197
F	-4.092352	1.877014	-0.715408
F	-4.966103	0.877243	0.978160
O	3.276693	0.890892	-0.926166
O	-4.449787	-0.323561	-0.835653
O	2.702925	2.176263	1.301670
O	1.390297	3.664322	0.264878
N	-3.053241	-1.551409	0.626714
N	-1.771168	-1.831601	0.810179
C	-1.099225	-1.174244	-0.121749
C	0.356041	-1.261402	-0.238199
C	-1.988941	-0.443162	-0.926842
C	-3.229652	-0.708890	-0.404482
C	1.108091	-0.119088	-0.517773
C	1.034917	-2.460512	-0.095487
C	2.487050	-0.170370	-0.657547
C	2.404991	-2.548395	-0.232259
C	3.124990	-1.404037	-0.515231
C	-4.056033	-2.102644	1.510840
C	2.682409	2.158958	-1.058730
C	-4.924629	0.880897	-0.368263
C	2.176313	2.747981	0.242217
C	2.287495	2.644077	2.602092
C	3.032507	1.844120	3.637544
H	0.579211	0.819113	-0.610894
H	2.900941	-3.503950	-0.126009
H	-3.779494	-3.124597	1.751030
H	-5.021188	-2.113229	1.014854
H	-4.125938	-1.524266	2.428854
H	3.465225	2.821542	-1.435956
H	1.873677	2.167382	-1.795356
H	-5.916441	1.043149	-0.781873
H	1.209445	2.510476	2.702046
H	2.511687	3.707526	2.692106
H	2.729767	2.182633	4.628290
H	2.807010	0.780376	3.566020
H	4.110315	1.981234	3.554503

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.703650
Cl2	C20	1.721853
F3	C17	1.337424
F4	C23	1.343668
F5	C23	1.347067
O6	C22	1.406676
O6	C18	1.349803
O7	C15	1.350228
O7	C23	1.376462
O8	C25	1.443097
O8	C24	1.314010
O9	C24	1.207483
N10	N11	1.325096
N10	C21	1.446074
N10	C15	1.343251
N11	C12	1.323675
C12	C14	1.405080
C12	C13	1.462517
C13	C16	1.395931
C13	C17	1.385317
C14	C15	1.372164
C16	C18	1.386973
C16	H27	1.081021
C17	C19	1.379686
C18	C20	1.396122
C19	H28	1.081823
C19	C20	1.381313
C21	H29	1.085612
C21	H31	1.087271
C21	H30	1.085190
C22	C24	1.515105
C22	H32	1.092757
C22	H33	1.093954
C23	H34	1.086780
C25	H36	1.090545
C25	H35	1.090886
C25	C26	1.505701
C26	H39	1.089663
C26	H38	1.089732
C26	H37	1.089872

Solvation input


CPCM Dielectric	-0.03858526Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2209.92030273	Eh
Nuclear Repulsion	2801.57867271	Eh
Electronic Energy	-5011.49897544	Eh
One Electron Energy	-8615.50744478	Eh
Two Electron Energy	3604.00846935	Eh
Potential Energy	-4413.64470461	Eh
Kinetic Energy	2203.72440188	Eh
Virial Ratio	2.00281156
Dispersion correction	-0.019971825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.05375	-8.85308	-1.79932
y	9.67585	-9.63709	0.03876
z	20.61895	-19.84343	0.77552
μ [Debye]			4.98121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92030273	Eh
Final Single Point Energy	-2209.94027455
CPCM Dielectric	-0.03858526	Eh
Nuclear Repulsion	2801.57867271	Eh
Dispersion correction	-0.019971825	Eh

Report data

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