%chk=/home/apulgar/almacen/pesticidas/I/fenoxanil/gaussian/water/CONF14/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization fenoxanil CONF14 water 0 1 Cl 1.6554999717 -2.3940903774 -1.6605804997 Cl 3.8335023111 2.4420504795 -0.8064078192 O 0.3171141722 -1.9540758948 0.8143970631 O -2.1036633088 -0.1210424134 2.6029614379 N -1.9175495608 -0.4415504163 0.3742219719 N -1.7894193235 2.8692411960 1.1739178989 C -2.6881993408 0.7190204589 -0.0395547657 C -2.4689990927 0.9717244640 -1.5585155376 C -4.1752274251 0.5877578115 0.3031812296 C -3.0919650380 -0.1184374604 -2.4237367652 C -0.9984014721 1.1641590686 -1.9211575669 C -1.6153369145 -0.7134451304 1.6510706879 C -0.6111056192 -1.8417009078 1.8819087276 C -2.1668188487 1.9067301965 0.6668937606 C -1.3225312460 -3.1747707409 2.0009403553 C 1.1290035078 -0.9148707141 0.5294785330 C 1.8499652978 -1.0001796052 -0.6634374035 C 1.2768607117 0.2262784577 1.3095594836 C 2.6881624883 0.0174877993 -1.0764189439 C 2.1078043597 1.2595127301 0.9012690841 C 2.8050150467 1.1508843815 -0.2870516244 H -2.9960941021 1.9065936257 -1.7673474358 H -1.4686011602 -0.9791532278 -0.3538559358 H -4.3372235987 0.5769672669 1.3784124222 H -4.7319553384 1.4244531283 -0.1179523461 H -4.5735547647 -0.3367738506 -0.1092052794 H -2.6432435796 -1.0981395261 -2.2494056003 H -4.1672403994 -0.2071105991 -2.2775550806 H -2.9283522306 0.1238480745 -3.4737766072 H -0.4281420847 0.2362137616 -1.8543290194 H -0.9253881333 1.5044007232 -2.9541230262 H -0.5022202268 1.9114074143 -1.2999024377 H -0.0940943180 -1.6214306598 2.8209756663 H -1.8485211913 -3.4316504174 1.0818907387 H -2.0479291978 -3.1338358753 2.8120373802 H -0.6094049803 -3.9650541114 2.2311617283 H 0.7550146691 0.3385722620 2.2500230290 H 3.2305989238 -0.0729053513 -2.0074630404 H 2.2011645636 2.1410381072 1.5199088333 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/I/fenoxanil/gaussian/water/CONF14/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 CONF14 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/I/fenoxanil/gaussian/water/CONF14/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 CONF14 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/I/fenoxanil/gaussian/water/CONF14/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point fenoxanil CONF14 water 0 1