pyraflufen-ethyl_CONF403_water

Title:	pyraflufen-ethyl_CONF403_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362573
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_CONF403_water
Cl	-2.509052	-0.992119	2.673148
Cl	4.371411	-1.527430	0.822671
F	-0.446077	-2.819922	1.410930
F	-5.335202	-2.051268	1.357984
F	-5.893979	-1.434081	-0.627241
O	3.224531	0.727888	-0.498531
O	-4.896732	0.047056	0.720752
O	3.823393	3.625433	-2.386966
O	5.222758	2.187719	-1.380591
N	-3.201051	0.147473	-0.927821
N	-1.900036	-0.068602	-1.058753
C	-1.467382	-0.519013	0.108912
C	-0.041768	-0.778675	0.311716
C	-2.534390	-0.596834	1.017685
C	-3.628624	-0.167494	0.306750
C	0.899005	0.123716	-0.189815
C	0.425367	-1.910033	0.956880
C	2.260549	-0.094008	-0.045768
C	1.773795	-2.154073	1.126769
C	2.684240	-1.245003	0.625486
C	-3.981179	0.614049	-2.053044
C	2.844734	1.863418	-1.237725
C	-5.782567	-1.003845	0.644766
C	4.113203	2.561015	-1.662453
C	4.901450	4.437961	-2.895241
C	5.410568	5.416057	-1.863812
H	0.534255	1.012115	-0.686846
H	2.105722	-3.051471	1.631957
H	-4.845314	1.169380	-1.701026
H	-4.310891	-0.217436	-2.672446
H	-3.359896	1.277654	-2.646600
H	2.264836	1.593426	-2.127616
H	2.238231	2.554342	-0.641149
H	-6.744452	-0.664080	1.019237
H	4.464654	4.964083	-3.741593
H	5.700846	3.800697	-3.274244
H	4.610120	6.055019	-1.491420
H	5.882950	4.918768	-1.017583
H	6.158311	6.058195	-2.329935

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	1.702190
Cl2	C20	1.721974
F3	C17	1.339206
F4	C23	1.343842
F5	C23	1.347411
O6	C18	1.345276
O6	C22	1.407154
O7	C15	1.351121
O7	C23	1.376543
O8	C25	1.442481
O8	C24	1.319809
O9	C24	1.204121
N10	N11	1.325319
N10	C15	1.343945
N10	C21	1.446520
N11	C12	1.324198
C12	C14	1.403720
C12	C13	1.463191
C13	C16	1.396745
C13	C17	1.383627
C14	C15	1.373721
C16	C18	1.386346
C16	H27	1.081358
C17	C19	1.380824
C18	C20	1.398172
C19	C20	1.380798
C19	H28	1.081995
C21	H31	1.085667
C21	H29	1.085835
C21	H30	1.087996
C22	H33	1.095958
C22	H32	1.095939
C22	C24	1.508658
C23	H34	1.086688
C25	H36	1.090313
C25	H35	1.088075
C25	C26	1.509874
C26	H39	1.090290
C26	H38	1.089286
C26	H37	1.089801

Solvation input


CPCM Dielectric	-0.04364172Eh
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	-2209.92147893	Eh
Nuclear Repulsion	2668.75191052	Eh
Electronic Energy	-4878.67338945	Eh
One Electron Energy	-8350.07063183	Eh
Two Electron Energy	3471.39724238	Eh
Potential Energy	-4413.62129387	Eh
Kinetic Energy	2203.69981494	Eh
Virial Ratio	2.00282328
Dispersion correction	-0.018068352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.18658	-24.92613	-2.73955
y	36.87588	-34.27295	2.60293
z	-25.23537	23.56448	-1.67090
μ [Debye]			10.50235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92147893	Eh
Final Single Point Energy	-2209.93954728
CPCM Dielectric	-0.04364172	Eh
Nuclear Repulsion	2668.75191052	Eh
Dispersion correction	-0.018068352	Eh

Report data

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