pyraflufen-ethyl_CONF56_water

Title:	pyraflufen-ethyl_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362562
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_CONF56_water
Cl	-2.253440	-2.801528	-0.728103
Cl	4.838019	-1.971273	-0.282899
F	0.161020	-3.123620	1.135290
F	-4.440884	-0.862735	-1.993478
F	-4.828062	1.099938	-1.201172
O	3.621394	0.532038	-0.972029
O	-4.451563	-0.579507	0.226218
O	2.162936	3.681300	-0.263657
O	3.282088	2.287600	1.094305
N	-2.553256	0.673967	0.889580
N	-1.232628	0.573387	0.918781
C	-0.926678	-0.603854	0.396740
C	0.475060	-0.981294	0.219025
C	-2.095616	-1.279997	0.018804
C	-3.114923	-0.417267	0.340559
C	1.362247	-0.045782	-0.311123
C	0.976958	-2.217061	0.585545
C	2.710102	-0.328032	-0.466480
C	2.310089	-2.538890	0.431427
C	3.170333	-1.592684	-0.093442
C	-3.197254	1.877549	1.367556
C	3.200725	1.841959	-1.264222
C	-5.024739	-0.213142	-0.971605
C	2.887102	2.612685	0.003347
C	1.781288	4.550981	0.822421
C	0.611942	4.002210	1.607559
H	0.950222	0.907710	-0.611914
H	2.674306	-3.511389	0.734771
H	-4.234813	1.673410	1.611809
H	-3.149746	2.664517	0.617771
H	-2.688650	2.209361	2.267711
H	4.041704	2.329736	-1.761917
H	2.359083	1.864936	-1.961913
H	-6.086743	-0.439278	-0.925368
H	1.513460	5.486264	0.335421
H	2.641491	4.742479	1.464676
H	-0.248360	3.809149	0.966355
H	0.862710	3.085346	2.139228
H	0.313242	4.743434	2.349075

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	1.702303
Cl2	C20	1.720581
F3	C17	1.337843
F4	C23	1.344278
F5	C23	1.347428
O6	C22	1.406496
O6	C18	1.351204
O7	C23	1.377510
O7	C15	1.351296
O8	C24	1.318198
O8	C25	1.442763
O9	C24	1.204941
N10	N11	1.324774
N10	C21	1.446307
N10	C15	1.344502
N11	C12	1.323642
C12	C13	1.462502
C12	C14	1.402291
C13	C17	1.383242
C13	C16	1.394037
C14	C15	1.373614
C16	C18	1.385826
C16	H27	1.081382
C17	C19	1.380060
C18	C20	1.396537
C19	H28	1.081862
C19	C20	1.382322
C21	H31	1.085844
C21	H29	1.085293
C21	H30	1.088004
C22	C24	1.516281
C22	H32	1.092187
C22	H33	1.093463
C23	H34	1.086797
C25	C26	1.511609
C25	H35	1.087959
C25	H36	1.090464
C26	H38	1.089126
C26	H37	1.090199
C26	H39	1.090175

Solvation input


CPCM Dielectric	-0.04132216Eh
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	-2209.92070734	Eh
Nuclear Repulsion	2799.29670833	Eh
Electronic Energy	-5009.21741567	Eh
One Electron Energy	-8611.42109323	Eh
Two Electron Energy	3602.20367756	Eh
Potential Energy	-4413.64125709	Eh
Kinetic Energy	2203.72054975	Eh
Virial Ratio	2.00281350
Dispersion correction	-0.020884551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.03146	-6.76815	-2.73669
y	37.34037	-34.68600	2.65436
z	10.19902	-10.67918	-0.48016
μ [Debye]			9.76715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92070734	Eh
Final Single Point Energy	-2209.94159189
CPCM Dielectric	-0.04132216	Eh
Nuclear Repulsion	2799.29670833	Eh
Dispersion correction	-0.020884551	Eh

Report data

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