Wall clock time and date at job start Thu Jan 16 2020 21:16:10 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 C 2 2 C 1.52995 * 1 3 3 C 1.53002 * 109.47136 * 2 1 4 4 H 1.08998 * 109.47449 * 305.76840 * 3 2 1 5 5 C 1.53002 * 109.47309 * 185.76589 * 3 2 1 6 6 C 1.50693 * 109.47008 * 175.00131 * 5 3 2 7 7 O 1.21920 * 120.00596 * 0.02562 * 6 5 3 8 8 O 1.21926 * 119.99913 * 179.97438 * 6 5 3 9 9 N 1.46507 * 109.46610 * 65.76691 * 3 2 1 10 10 S 1.65604 * 119.99596 * 245.83580 * 9 3 2 11 11 O 1.42101 * 106.39545 * 180.02562 * 10 9 3 12 12 O 1.42095 * 106.40416 * 312.96100 * 10 9 3 13 13 C 1.76198 * 107.21638 * 66.50736 * 10 9 3 14 14 C 1.38232 * 119.99814 * 264.26362 * 13 10 9 15 15 C 1.38237 * 120.00164 * 179.97438 * 14 13 10 16 16 C 1.38228 * 119.99870 * 359.97438 * 15 14 13 17 Xx 1.81000 * 120.00326 * 179.97438 * 16 15 14 18 17 F 8.04953 * 7.75566 * 293.42907 * 2 1 3 19 18 F 1.60996 * 90.00284 * 134.99617 * 17 16 15 20 19 F 1.61008 * 89.99670 * 314.99897 * 17 16 15 21 20 F 1.60999 * 90.00277 * 224.99896 * 17 16 15 22 21 F 1.60994 * 89.99979 * 44.99739 * 17 16 15 23 22 C 1.38240 * 120.00230 * 359.95397 * 16 15 14 24 23 C 1.38229 * 120.00340 * 83.99476 * 13 10 9 25 24 H 1.08998 * 109.47541 * 294.28415 * 1 2 3 26 25 H 1.09003 * 109.47126 * 54.28390 * 1 2 3 27 26 H 1.09007 * 109.47020 * 174.28051 * 1 2 3 28 27 H 1.08998 * 109.47029 * 120.00025 * 2 1 3 29 28 H 1.08999 * 109.47155 * 240.00047 * 2 1 3 30 29 H 1.09006 * 109.46708 * 295.00463 * 5 3 2 31 30 H 1.09000 * 109.46836 * 55.00068 * 5 3 2 32 31 H 0.96996 * 120.00001 * 65.84303 * 9 3 2 33 32 H 1.08000 * 120.00177 * 359.97438 * 14 13 10 34 33 H 1.08004 * 119.99916 * 179.97438 * 15 14 13 35 34 H 1.07992 * 120.00336 * 180.02562 * 23 16 15 36 35 H 1.08008 * 119.99788 * 0.20087 * 24 13 10 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5299 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 1 1.5948 1.9853 -0.8338 5 6 3.5631 1.4450 -0.1449 6 6 4.0536 2.8645 -0.2683 7 8 3.2588 3.7887 -0.2422 8 8 5.2455 3.0890 -0.3932 9 7 1.6682 2.0918 1.2596 10 16 0.5933 3.3516 1.2559 11 8 0.4447 3.7561 2.6100 12 8 1.0114 4.2329 0.2226 13 6 -0.9674 2.7041 0.7565 14 6 -1.3581 2.7860 -0.5670 15 6 -2.5824 2.2775 -0.9590 16 6 -3.4156 1.6866 -0.0277 17 9 -6.4459 0.4319 -0.9967 18 9 -4.7442 -0.3081 0.3247 19 9 -5.2934 2.3510 -1.4062 20 9 -5.7138 1.7102 0.7378 21 9 -4.3239 0.3327 -1.8192 22 6 -3.0243 1.6034 1.2956 23 6 -1.7987 2.1092 1.6869 24 1 -0.3634 0.4226 0.9367 25 1 -0.3633 0.5999 -0.8344 26 1 -0.3633 -1.0226 -0.1024 27 1 1.8933 -0.5138 0.8900 28 1 1.8933 -0.5138 -0.8900 29 1 4.0123 0.9802 0.7328 30 1 3.8441 0.8847 -1.0366 31 1 2.0517 1.7839 2.0956 32 1 -0.7070 3.2472 -1.2947 33 1 -2.8878 2.3418 -1.9929 34 1 -3.6750 1.1414 2.0231 35 1 -1.4930 2.0442 2.7208 RHF calculation, no. of doubly occupied orbitals= 64 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300017615546.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 21:16:10 Heat of formation + Delta-G solvation = 164.936232 kcal Electronic energy + Delta-G solvation = -32997.481295 eV Core-core repulsion = 27324.424665 eV Total energy + Delta-G solvation = -5673.056630 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 16.77 seconds Orbital eigenvalues (eV) -44.39871 -44.24487 -44.20621 -44.10222 -43.56940 -41.28974 -39.70174 -38.25050 -37.52643 -36.78226 -34.49188 -33.15163 -32.98193 -32.41730 -30.54245 -25.17298 -24.70852 -24.47479 -22.00405 -20.85057 -19.76901 -19.50696 -18.35232 -17.54628 -16.93684 -16.52258 -16.43834 -16.12293 -15.80553 -15.67581 -15.50920 -15.42973 -15.25829 -15.12230 -14.83441 -14.76158 -14.43722 -14.32098 -14.20401 -14.17862 -14.15763 -14.02278 -13.91682 -13.71675 -13.62494 -13.60648 -13.22165 -13.04241 -12.90692 -12.84474 -12.49341 -12.34545 -12.29778 -12.21688 -11.96163 -11.83416 -11.70052 -11.40785 -11.30498 -10.87179 -10.41768 -9.92626 -9.86403 -9.17916 -5.27025 -4.80722 -3.40946 -1.36425 -0.68402 -0.67014 1.38393 2.12438 2.50337 2.75312 2.80501 2.92813 3.34767 3.36551 3.75354 3.80590 3.82498 3.91699 4.09074 4.13311 4.25349 4.26898 4.45711 4.50253 4.65091 4.68079 4.70067 4.84333 5.08333 5.10841 5.15075 5.25424 5.42403 5.54100 6.24024 8.39218 8.66750 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.019830 B = 0.003737 C = 0.003561 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1411.666126 B = 7490.721173 C = 7862.068750 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.171 4.171 2 C -0.128 4.128 3 C 0.177 3.823 4 H 0.083 0.917 5 C -0.181 4.181 6 C 0.449 3.551 7 O -0.681 6.681 8 O -0.773 6.773 9 N -1.085 6.085 10 S 2.699 3.301 11 O -0.978 6.978 12 O -0.933 6.933 13 C -0.667 4.667 14 C 0.049 3.951 15 C -0.123 4.123 16 C 0.386 3.614 17 F -0.209 7.209 18 F -0.152 7.152 19 F -0.166 7.166 20 F -0.162 7.162 21 F -0.155 7.155 22 C -0.120 4.120 23 C 0.058 3.942 24 H 0.063 0.937 25 H 0.055 0.945 26 H 0.072 0.928 27 H 0.084 0.916 28 H 0.082 0.918 29 H 0.079 0.921 30 H 0.083 0.917 31 H 0.423 0.577 32 H 0.206 0.794 33 H 0.202 0.798 34 H 0.209 0.791 35 H 0.225 0.775 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -14.437 -8.901 4.964 17.672 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 C -0.228 4.228 2 C -0.167 4.167 3 C 0.070 3.930 4 H 0.101 0.899 5 C -0.222 4.222 6 C 0.288 3.712 7 O -0.596 6.596 8 O -0.695 6.695 9 N -0.846 5.846 10 S 2.784 3.216 11 O -0.968 6.968 12 O -0.922 6.922 13 C -0.750 4.750 14 C 0.031 3.969 15 C -0.140 4.140 16 C 0.380 3.620 17 F -0.209 7.209 18 F -0.151 7.151 19 F -0.164 7.164 20 F -0.161 7.161 21 F -0.154 7.154 22 C -0.137 4.137 23 C 0.040 3.960 24 H 0.082 0.918 25 H 0.074 0.926 26 H 0.091 0.909 27 H 0.103 0.897 28 H 0.101 0.899 29 H 0.098 0.902 30 H 0.101 0.899 31 H 0.259 0.741 32 H 0.223 0.777 33 H 0.218 0.782 34 H 0.226 0.774 35 H 0.242 0.758 Dipole moment (debyes) X Y Z Total from point charges -14.238 -7.578 4.972 16.878 hybrid contribution -1.246 -1.141 -0.519 1.767 sum -15.483 -8.719 4.453 18.319 Atomic orbital electron populations 1.22226 0.95237 1.03399 1.01888 1.21943 0.96580 0.93947 1.04214 1.20608 0.93558 0.94057 0.84793 0.89862 1.22668 0.97123 0.99518 1.02894 1.19555 0.85400 0.90239 0.76029 1.90802 1.59865 1.48351 1.60561 1.90594 1.24816 1.89144 1.64961 1.55044 1.58711 1.55425 1.15443 1.02025 0.72952 0.73341 0.73305 1.93556 1.87058 1.80460 1.35736 1.93757 1.78541 1.60980 1.58968 1.32013 1.25622 1.14648 1.02745 1.21517 0.89871 0.90344 0.95213 1.22077 0.89753 0.97822 1.04391 1.27986 0.47156 0.95111 0.91736 2.00000 1.96663 1.93358 1.30877 1.99919 1.97961 1.84468 1.32727 1.99920 1.92269 1.72772 1.51456 1.99919 1.97096 1.99794 1.19292 1.99921 1.80484 1.97862 1.37106 1.22200 0.96885 1.02259 0.92389 1.21629 0.85205 0.87317 1.01877 0.91812 0.92595 0.90895 0.89704 0.89920 0.90230 0.89877 0.74100 0.77705 0.78164 0.77401 0.75834 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 252. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 C -0.17 -2.19 8.49 71.98 0.61 -1.57 16 2 C -0.13 -2.21 5.60 30.59 0.17 -2.04 16 3 C 0.18 4.97 1.93 44.99 0.09 5.05 16 4 H 0.08 2.46 7.35 -2.39 -0.02 2.44 16 5 C -0.18 -7.17 5.46 29.85 0.16 -7.01 16 6 C 0.45 26.63 7.92 71.23 0.56 27.20 16 7 O -0.68 -42.37 13.01 26.26 0.34 -42.02 16 8 O -0.77 -54.31 18.00 19.04 0.34 -53.96 16 9 N -1.09 -28.45 4.29 -169.37 -0.73 -29.17 16 10 S 2.70 72.71 5.54 -56.49 -0.31 72.39 16 11 O -0.98 -28.55 17.44 -128.00 -2.23 -30.78 16 12 O -0.93 -36.45 13.43 -118.72 -1.59 -38.04 16 13 C -0.67 -9.99 3.81 22.27 0.08 -9.91 16 14 C 0.05 0.64 7.66 22.27 0.17 0.81 16 15 C -0.12 -1.57 8.50 22.27 0.19 -1.38 16 16 C 0.39 6.18 4.82 22.27 0.11 6.29 16 17 F -0.21 -7.86 16.66 44.97 0.75 -7.11 16 18 F -0.15 -4.14 15.31 44.97 0.69 -3.45 16 19 F -0.17 -4.88 15.31 44.97 0.69 -4.19 16 20 F -0.16 -4.59 15.31 44.97 0.69 -3.90 16 21 F -0.16 -4.42 15.31 44.97 0.69 -3.73 16 22 C -0.12 -1.19 8.62 22.27 0.19 -1.00 16 23 C 0.06 0.50 7.90 22.27 0.18 0.68 16 24 H 0.06 0.61 4.91 -2.39 -0.01 0.60 16 25 H 0.06 0.67 6.10 -2.39 -0.01 0.66 16 26 H 0.07 0.81 8.14 -2.38 -0.02 0.79 16 27 H 0.08 1.25 8.14 -2.39 -0.02 1.23 16 28 H 0.08 1.36 8.14 -2.39 -0.02 1.34 16 29 H 0.08 2.88 8.14 -2.38 -0.02 2.86 16 30 H 0.08 3.05 8.14 -2.39 -0.02 3.03 16 31 H 0.42 9.29 8.96 -96.75 -0.87 8.42 16 32 H 0.21 2.52 7.50 -2.91 -0.02 2.50 16 33 H 0.20 2.10 7.40 -2.91 -0.02 2.07 16 34 H 0.21 1.28 7.40 -2.91 -0.02 1.26 16 35 H 0.23 0.52 7.76 -2.91 -0.02 0.50 16 Total: -1.00 -99.87 318.41 0.74 -99.13 By element: Atomic # 1 Polarization: 28.80 SS G_CDS: -1.10 Total: 27.71 kcal Atomic # 6 Polarization: 14.61 SS G_CDS: 2.52 Total: 17.12 kcal Atomic # 7 Polarization: -28.45 SS G_CDS: -0.73 Total: -29.17 kcal Atomic # 8 Polarization: -161.67 SS G_CDS: -3.14 Total: -164.81 kcal Atomic # 9 Polarization: -25.87 SS G_CDS: 3.50 Total: -22.37 kcal Atomic # 16 Polarization: 72.71 SS G_CDS: -0.31 Total: 72.39 kcal Total: -99.87 0.74 -99.13 kcal The number of atoms in the molecule is 35 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300017615546.mol2 36 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 264.066 kcal (2) G-P(sol) polarization free energy of solvation -99.871 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 164.195 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.742 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -99.129 kcal (6) G-S(sol) free energy of system = (1) + (5) 164.936 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.77 seconds