pyraflufen-ethyl_CONF62_gas

Title:	pyraflufen-ethyl_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362791
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_CONF62_gas
Cl	-1.144554	1.557710	-0.502842
Cl	4.823119	-2.185959	0.090140
F	0.023202	-3.551264	-0.378279
F	-5.249316	-0.540815	-1.195313
F	-4.040453	1.142160	-1.784044
O	3.658577	0.305384	0.877779
O	-4.146525	0.597084	0.381099
O	2.025059	3.320922	0.005989
O	2.985446	1.808297	-1.344644
N	-3.077217	-1.436527	0.928386
N	-1.872290	-1.981938	0.956391
C	-1.032227	-1.078731	0.483458
C	0.401368	-1.353366	0.379705
C	-1.735236	0.094626	0.140320
C	-3.045421	-0.185049	0.434509
C	1.340633	-0.370674	0.692867
C	0.877017	-2.589432	-0.029552
C	2.703695	-0.601142	0.591951
C	2.229122	-2.857546	-0.112873
C	3.139496	-1.866591	0.197974
C	-4.222857	-2.206600	1.345117
C	3.278880	1.636874	1.039845
C	-4.824094	0.675784	-0.805048
C	2.750464	2.239230	-0.255628
C	1.478766	4.032118	-1.111774
C	0.531795	5.078553	-0.575026
H	0.972766	0.587759	1.030453
H	2.568479	-3.832603	-0.433672
H	-3.894505	-2.905199	2.108799
H	-4.645953	-2.763242	0.510273
H	-4.984042	-1.552867	1.762702
H	2.563241	1.780064	1.856917
H	4.186485	2.176447	1.321196
H	-5.676139	1.336708	-0.654404
H	0.963062	3.335600	-1.775659
H	2.289886	4.486808	-1.685449
H	0.103548	5.640833	-1.404421
H	-0.288970	4.624651	-0.019971
H	1.040268	5.784974	0.080303

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	1.703871
Cl2	C20	1.717035
F3	C17	1.332566
F4	C23	1.346564
F5	C23	1.337921
O6	C22	1.394023
O6	C18	1.347326
O7	C15	1.351671
O7	C23	1.368298
O8	C24	1.328425
O8	C25	1.433049
O9	C24	1.194519
N10	N11	1.322916
N10	C21	1.441932
N10	C15	1.345780
N11	C12	1.321043
C12	C13	1.463347
C12	C14	1.410224
C13	C16	1.394981
C13	C17	1.386215
C14	C15	1.371623
C16	C18	1.386087
C16	H27	1.080687
C17	C19	1.380947
C18	C20	1.395171
C19	C20	1.381086
C19	H28	1.081116
C21	H29	1.085848
C21	H31	1.086806
C21	H30	1.088956
C22	C24	1.523255
C22	H32	1.095559
C22	H33	1.092723
C23	H34	1.088804
C25	C26	1.509927
C25	H36	1.092594
C25	H35	1.091710
C26	H39	1.089510
C26	H37	1.089702
C26	H38	1.089848

Total SCF energy

	Value	Units
Total Energy	-2209.90226708	Eh
Nuclear Repulsion	2816.57528755	Eh
Electronic Energy	-5026.47755462	Eh
One Electron Energy	-8644.83569373	Eh
Two Electron Energy	3618.35813910	Eh
Potential Energy	-4413.69613977	Eh
Kinetic Energy	2203.79387270	Eh
Virial Ratio	2.00277176
Dispersion correction	-0.020879337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.80147	-1.16468	-1.96615
y	21.24110	-19.84244	1.39866
z	6.55939	-5.65656	0.90283
μ [Debye]			6.54832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90226708	Eh
Final Single Point Energy	-2209.92314641
Nuclear Repulsion	2816.57528755	Eh
Dispersion correction	-0.020879337	Eh

Report data

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