pyraflufen-ethyl_CONF316_water

Title:	pyraflufen-ethyl_CONF316_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362590
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_CONF316_water
Cl	-2.346105	-1.611441	2.517597
Cl	4.336273	-1.367081	0.137903
F	-0.407298	-2.959211	0.533173
F	-5.268739	-2.363558	1.217433
F	-6.010162	-1.258140	-0.475264
O	3.068752	1.145275	-0.334504
O	-4.921880	-0.154869	1.137445
O	4.941068	2.651638	-1.125222
O	3.654979	4.480989	-1.282872
N	-3.378422	0.462338	-0.546924
N	-2.090569	0.340390	-0.838067
C	-1.552515	-0.400437	0.117847
C	-0.111955	-0.657478	0.135098
C	-2.533530	-0.768362	1.051093
C	-3.691877	-0.199534	0.580315
C	0.777671	0.392110	-0.102495
C	0.415456	-1.917931	0.354529
C	2.149332	0.189011	-0.113172
C	1.775797	-2.153246	0.365270
C	2.635287	-1.098403	0.133055
C	-4.261737	1.187907	-1.432622
C	2.628124	2.436884	-0.678821
C	-5.793876	-1.181051	0.852384
C	3.802695	3.303496	-1.057800
C	6.128005	3.364273	-1.532618
C	6.232695	3.459353	-3.035686
H	0.366965	1.379434	-0.264966
H	2.154869	-3.151795	0.537238
H	-3.718037	2.034208	-1.841146
H	-5.118145	1.560886	-0.879394
H	-4.603926	0.554354	-2.248163
H	1.949449	2.416634	-1.539647
H	2.098512	2.920364	0.148459
H	-6.724475	-0.991972	1.381139
H	6.947435	2.775640	-1.125403
H	6.154146	4.347621	-1.063041
H	5.436693	4.063862	-3.468942
H	7.182805	3.928136	-3.292850
H	6.213536	2.472746	-3.498504

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	1.701924
Cl2	C20	1.722082
F3	C17	1.339068
F4	C23	1.344378
F5	C23	1.347357
O6	C18	1.344902
O6	C22	1.407466
O7	C15	1.351035
O7	C23	1.376476
O8	C24	1.313529
O8	C25	1.443135
O9	C24	1.207877
N10	N11	1.325972
N10	C15	1.344246
N10	C21	1.446083
N11	C12	1.323669
C12	C13	1.463414
C12	C14	1.403106
C13	C16	1.396252
C13	C17	1.383855
C14	C15	1.373668
C16	C18	1.386657
C16	H27	1.081612
C17	C19	1.380585
C18	C20	1.397932
C19	C20	1.380341
C19	H28	1.081836
C21	H29	1.085692
C21	H30	1.085638
C21	H31	1.087929
C22	H32	1.096372
C22	C24	1.508064
C22	H33	1.094821
C23	H34	1.086898
C25	C26	1.509706
C25	H36	1.090027
C25	H35	1.088016
C26	H38	1.090229
C26	H37	1.089386
C26	H39	1.089936

Solvation input


CPCM Dielectric	-0.03961676Eh
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	-2209.92015224	Eh
Nuclear Repulsion	2680.07422541	Eh
Electronic Energy	-4889.99437766	Eh
One Electron Energy	-8372.48924631	Eh
Two Electron Energy	3482.49486865	Eh
Potential Energy	-4413.62573960	Eh
Kinetic Energy	2203.70558736	Eh
Virial Ratio	2.00282005
Dispersion correction	-0.018305273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.40578	-26.87562	-1.46983
y	32.91778	-31.87859	1.03919
z	-20.93097	20.46162	-0.46936
μ [Debye]			4.72844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92015224	Eh
Final Single Point Energy	-2209.93845752
CPCM Dielectric	-0.03961676	Eh
Nuclear Repulsion	2680.07422541	Eh
Dispersion correction	-0.018305273	Eh

Report data

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