pyraflufen-ethyl_CONF26_water

Title:	pyraflufen-ethyl_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362608
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_CONF26_water
Cl	-1.403177	1.489018	1.246714
Cl	4.762194	-2.008690	1.281329
F	0.034474	-3.510520	0.536977
F	-4.466814	0.736616	1.715205
F	-5.484996	-0.707871	0.487376
O	3.647980	0.570014	0.715347
O	-4.051530	0.709145	-0.481967
O	2.125769	3.317530	-0.915191
O	3.189167	1.552198	-1.806713
N	-2.806755	-1.205185	-1.105373
N	-1.608238	-1.739600	-0.926276
C	-0.945621	-0.933575	-0.110940
C	0.441121	-1.205540	0.268386
C	-1.758338	0.157648	0.243116
C	-2.945198	-0.063317	-0.410586
C	1.368201	-0.165616	0.333635
C	0.893211	-2.485635	0.547340
C	2.701149	-0.390409	0.644454
C	2.211875	-2.746841	0.858128
C	3.111535	-1.699229	0.902433
C	-3.790722	-1.874962	-1.927603
C	3.245618	1.910011	0.570517
C	-5.005468	0.550904	0.498220
C	2.858058	2.222813	-0.861315
C	1.567177	3.721144	-2.182600
C	0.332877	2.917586	-2.520515
H	1.013497	0.831416	0.118079
H	2.530103	-3.758884	1.070075
H	-4.450734	-1.146627	-2.388350
H	-4.377720	-2.577311	-1.340265
H	-3.268824	-2.415520	-2.710396
H	2.437662	2.172653	1.259731
H	4.111472	2.521067	0.835461
H	-5.803607	1.265017	0.314787
H	2.322886	3.654007	-2.965691
H	1.318615	4.771298	-2.045083
H	-0.401201	2.962327	-1.715192
H	-0.128058	3.337370	-3.414848
H	0.560967	1.872201	-2.725110

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	1.704668
Cl2	C20	1.721628
F3	C17	1.337133
F4	C23	1.343759
F5	C23	1.347063
O6	C18	1.350528
O6	C22	1.406578
O7	C15	1.351208
O7	C23	1.376882
O8	C24	1.318164
O8	C25	1.442655
O9	C24	1.205461
N10	C15	1.343785
N10	N11	1.324431
N10	C21	1.446670
N11	C12	1.324202
C12	C13	1.463184
C12	C14	1.405928
C13	C16	1.394696
C13	C17	1.385945
C14	C15	1.372876
C16	C18	1.387044
C16	H27	1.079978
C17	C19	1.379744
C18	C20	1.395700
C19	C20	1.381608
C19	H28	1.081860
C21	H31	1.085055
C21	H29	1.085530
C21	H30	1.087578
C22	H33	1.092377
C22	C24	1.515978
C22	H32	1.093979
C23	H34	1.086568
C25	H35	1.090337
C25	H36	1.087896
C25	C26	1.511089
C26	H38	1.090189
C26	H37	1.090604
C26	H39	1.089364

Solvation input


CPCM Dielectric	-0.04082438Eh
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	-2209.91966452	Eh
Nuclear Repulsion	2818.20680993	Eh
Electronic Energy	-5028.12647445	Eh
One Electron Energy	-8648.79871235	Eh
Two Electron Energy	3620.67223790	Eh
Potential Energy	-4413.62751553	Eh
Kinetic Energy	2203.70785101	Eh
Virial Ratio	2.00281880
Dispersion correction	-0.021346801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93621	-3.70931	-2.77309
y	16.89805	-14.64505	2.25299
z	-21.04062	20.38814	-0.65248
μ [Debye]			9.23193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91966452	Eh
Final Single Point Energy	-2209.94101132
CPCM Dielectric	-0.04082438	Eh
Nuclear Repulsion	2818.20680993	Eh
Dispersion correction	-0.021346801	Eh

Report data

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