pyraflufen-ethyl_CONF176_gas

Title:	pyraflufen-ethyl_CONF176_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362838
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_CONF176_gas
Cl	-2.144062	-2.741514	-0.684085
Cl	4.799819	-2.066270	0.842418
F	-0.139312	-2.546505	1.588844
F	-6.293464	-0.956536	-0.459798
F	-5.184410	-0.126942	1.209400
O	3.977977	0.202969	-0.689895
O	-4.280675	-0.257886	-0.822024
O	2.710398	3.473033	-1.172338
O	3.370475	2.485566	0.734966
N	-2.432947	1.057666	-0.220952
N	-1.136132	0.952632	0.039064
C	-0.840198	-0.333879	-0.030299
C	0.534109	-0.787823	0.180816
C	-1.986418	-1.075416	-0.371447
C	-2.984219	-0.139811	-0.479613
C	1.589890	-0.074743	-0.386071
C	0.840440	-1.881374	0.969955
C	2.910638	-0.439626	-0.179111
C	2.144091	-2.289737	1.171553
C	3.174164	-1.572551	0.595165
C	-3.080420	2.346202	-0.245235
C	3.766120	1.397585	-1.376520
C	-5.089469	-0.883777	0.099064
C	3.262974	2.500302	-0.454605
C	2.103247	4.561430	-0.464608
C	0.702339	4.209122	-0.013248
H	1.330588	0.781353	-0.994061
H	2.354591	-3.150438	1.790777
H	-3.310421	2.652594	-1.264969
H	-2.394179	3.060942	0.197460
H	-3.999168	2.325662	0.335645
H	4.738397	1.694006	-1.777010
H	3.093400	1.277627	-2.233228
H	-4.736901	-1.879169	0.379796
H	2.087147	5.382842	-1.179647
H	2.725992	4.857886	0.380297
H	0.245891	5.080350	0.458326
H	0.078162	3.915941	-0.856846
H	0.698975	3.395016	0.709235

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	1.702491
Cl2	C20	1.716871
F3	C17	1.336165
F4	C23	1.329370
F5	C23	1.347093
O6	C18	1.346492
O6	C22	1.394075
O7	C15	1.346100
O7	C23	1.376332
O8	C25	1.433221
O8	C24	1.329168
O9	C24	1.194509
N10	C15	1.343413
N10	N11	1.326789
N10	C21	1.442268
N11	C12	1.321930
C12	C13	1.462653
C12	C14	1.407153
C13	C16	1.394460
C13	C17	1.382907
C14	C15	1.372102
C16	C18	1.385766
C16	H27	1.081568
C17	C19	1.380908
C18	C20	1.397308
C19	C20	1.381170
C19	H28	1.080997
C21	H29	1.089327
C21	H30	1.085246
C21	H31	1.087171
C22	H33	1.095852
C22	H32	1.092511
C22	C24	1.522849
C23	H34	1.092666
C25	H36	1.090670
C25	C26	1.513403
C25	H35	1.089155
C26	H39	1.088468
C26	H38	1.089591
C26	H37	1.090764

Total SCF energy

	Value	Units
Total Energy	-2209.90450932	Eh
Nuclear Repulsion	2776.71451815	Eh
Electronic Energy	-4986.61902747	Eh
One Electron Energy	-8564.51786159	Eh
Two Electron Energy	3577.89883413	Eh
Potential Energy	-4413.70350356	Eh
Kinetic Energy	2203.79899424	Eh
Virial Ratio	2.00277045
Dispersion correction	-0.021006013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.93998	-10.67030	-0.73032
y	37.83253	-36.45417	1.37836
z	-6.21911	5.29425	-0.92485
μ [Debye]			4.60942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90450932	Eh
Final Single Point Energy	-2209.92551533
Nuclear Repulsion	2776.71451815	Eh
Dispersion correction	-0.021006013	Eh

Report data

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