%chk=/home/apulgar/almacen/pesticidas/I/fenoxanil/gaussian/water/CONF12/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization fenoxanil CONF12 water 0 1 Cl 1.7789709396 -2.4705036714 -1.6484941078 Cl 3.8959515371 2.3869024601 -0.7569966683 O 0.3562589317 -2.0222639670 0.7782170442 O -2.1806308846 -0.2830880727 2.5216736029 N -1.8886507458 -0.5433439679 0.2974552604 N -2.2564218470 2.7206302035 1.2335856330 C -2.7658853123 0.5354716312 -0.1282154888 C -2.4494814789 0.8456652494 -1.6181068549 C -4.2366570792 0.1676122662 0.0829380970 C -1.0031326860 1.2822687944 -1.8326238951 C -3.4001325162 1.8770785218 -2.2104039874 C -1.6262729855 -0.8301690011 1.5782002611 C -0.5855240126 -1.9180803461 1.8338198939 C -2.4610527599 1.7411236038 0.6644510149 C -1.2587381847 -3.2692288569 1.9725429724 C 1.1667488797 -0.9776008391 0.5097969728 C 1.9270594405 -1.0664312635 -0.6586040976 C 1.2776436348 0.1721968796 1.2836139850 C 2.7735141235 -0.0463838967 -1.0497149374 C 2.1156056176 1.2072812618 0.8960751128 C 2.8559543109 1.0935532523 -0.2656211584 H -2.6099085470 -0.1044843875 -2.1395294186 H -1.4114005051 -1.0546583489 -0.4320053727 H -4.4132296659 -0.1632628205 1.1036626159 H -4.8914242573 1.0142521751 -0.1119588291 H -4.5034645617 -0.6408366075 -0.5972835415 H -0.8021696231 2.2514753645 -1.3726070324 H -0.2736024501 0.5708786159 -1.4459943892 H -0.8125861747 1.3846858311 -2.9008705934 H -3.1255771736 2.0649835615 -3.2483513098 H -4.4371535748 1.5459688494 -2.2074215182 H -3.3445332018 2.8312045707 -1.6822637918 H -0.0845661715 -1.6666194802 2.7739348607 H -1.7660988165 -3.5607060195 1.0531045026 H -1.9947970475 -3.2321133876 2.7739935781 H -0.5252215070 -4.0326110751 2.2284529750 H 0.7203569090 0.2917654906 2.2026220104 H 3.3487863425 -0.1404251131 -1.9604069680 H 2.1798050302 2.0946843227 1.5100122600 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/I/fenoxanil/gaussian/water/CONF12/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction fenoxanil CONF12 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/I/fenoxanil/gaussian/water/CONF12/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum fenoxanil CONF12 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/I/fenoxanil/gaussian/water/CONF12/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point fenoxanil CONF12 water 0 1