pyraflufen-ethyl_CONF283_gas

Title:	pyraflufen-ethyl_CONF283_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362811
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_CONF283_gas
Cl	-1.751393	0.243177	2.290458
Cl	4.911825	-1.477709	0.920947
F	0.557527	-3.669346	-0.236010
F	-4.693008	1.001569	-1.335305
F	-3.850047	1.845707	0.460204
O	3.141882	0.923802	1.188966
O	-4.375737	-0.327575	0.429958
O	1.791164	2.421831	-0.568227
O	3.635621	2.998771	-1.697362
N	-2.857540	-1.530365	-0.932064
N	-1.574343	-1.853571	-0.987119
C	-0.998369	-1.294824	0.061861
C	0.444479	-1.375703	0.287660
C	-1.952817	-0.589037	0.820127
C	-3.128041	-0.755195	0.135119
C	1.143164	-0.230886	0.653207
C	1.177731	-2.540704	0.102680
C	2.518193	-0.223476	0.817531
C	2.544503	-2.578048	0.286692
C	3.212541	-1.418229	0.646145
C	-3.752313	-1.963062	-1.976999
C	3.886165	1.597712	0.204480
C	-4.716906	0.928562	0.010789
C	3.092183	2.419031	-0.798887
C	0.940087	3.105973	-1.494969
C	-0.481621	2.669969	-1.225698
H	0.610205	0.694536	0.806292
H	3.082126	-3.507193	0.159329
H	-4.767363	-2.030525	-1.595480
H	-3.430936	-2.945588	-2.309625
H	-3.731769	-1.275249	-2.821038
H	4.551870	2.283282	0.732820
H	4.529497	0.925606	-0.372089
H	-5.719930	1.142215	0.376420
H	1.236391	2.868698	-2.518509
H	1.057459	4.184240	-1.362011
H	-0.788360	2.887034	-0.202409
H	-1.157770	3.202816	-1.894123
H	-0.612265	1.602090	-1.403506

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	1.701477
Cl2	C20	1.722388
F3	C17	1.331614
F4	C23	1.348284
F5	C23	1.339617
O6	C22	1.406174
O6	C18	1.357645
O7	C23	1.367472
O7	C15	1.351493
O8	C24	1.321311
O8	C25	1.432213
O9	C24	1.199450
N10	N11	1.324420
N10	C15	1.346454
N10	C21	1.442128
N11	C12	1.320721
C12	C13	1.462647
C12	C14	1.408571
C13	C17	1.388922
C13	C16	1.390105
C14	C15	1.370400
C16	C18	1.384833
C16	H27	1.078836
C17	C19	1.379609
C18	C20	1.392454
C19	C20	1.385879
C19	H28	1.081004
C21	H31	1.088995
C21	H29	1.086478
C21	H30	1.085947
C22	C24	1.520433
C22	H33	1.094548
C22	H32	1.091931
C23	H34	1.088757
C25	H35	1.091664
C25	H36	1.092755
C25	C26	1.511245
C26	H37	1.090104
C26	H39	1.090435
C26	H38	1.089906

Total SCF energy

	Value	Units
Total Energy	-2209.90049329	Eh
Nuclear Repulsion	2841.27845122	Eh
Electronic Energy	-5051.17894451	Eh
One Electron Energy	-8693.81816041	Eh
Two Electron Energy	3642.63921590	Eh
Potential Energy	-4413.69732661	Eh
Kinetic Energy	2203.79683332	Eh
Virial Ratio	2.00276961
Dispersion correction	-0.022290143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.74955	-0.37945	-2.12900
y	12.35202	-12.29283	0.05919
z	-15.35553	15.00542	-0.35011
μ [Debye]			5.48622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90049329	Eh
Final Single Point Energy	-2209.92278343
Nuclear Repulsion	2841.27845122	Eh
Dispersion correction	-0.022290143	Eh

Report data

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