Wall clock time and date at job start Mon Jan 13 2020 18:03:53 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 O 2 2 C 1.21916 * 1 3 3 O 1.21921 * 120.00234 * 2 1 4 4 C 1.50709 * 120.00075 * 179.72140 * 2 1 3 5 5 H 1.08999 * 109.46962 * 270.00560 * 4 2 1 6 6 C 1.53002 * 109.46617 * 30.00014 * 4 2 1 7 7 C 1.53001 * 109.46645 * 180.02562 * 6 4 2 8 8 C 1.52995 * 109.47373 * 299.99922 * 7 6 4 9 9 C 1.53009 * 109.47123 * 60.00118 * 8 7 6 10 10 H 1.08999 * 109.46802 * 59.99708 * 9 8 7 11 11 C 1.50694 * 109.47278 * 179.97438 * 9 8 7 12 12 O 1.21289 * 119.99700 * 119.99791 * 11 9 8 13 13 N 1.34775 * 120.00350 * 299.99984 * 11 9 8 14 14 C 1.39925 * 120.00261 * 175.35194 * 13 11 9 15 15 C 1.38853 * 120.06821 * 35.33832 * 14 13 11 16 16 C 1.38134 * 119.92654 * 180.02562 * 15 14 13 17 17 C 1.38260 * 120.07165 * 0.02562 * 16 15 14 18 18 C 1.38300 * 120.14152 * 0.02562 * 17 16 15 19 Xx 1.81002 * 119.96519 * 179.97438 * 18 17 16 20 19 F 8.76234 * 156.12494 * 311.95182 * 8 1 2 21 20 F 1.61000 * 89.99891 * 314.99974 * 19 18 17 22 21 F 1.61006 * 90.00035 * 134.99525 * 19 18 17 23 22 F 1.61004 * 89.99689 * 44.99862 * 19 18 17 24 23 F 1.60991 * 90.00238 * 224.99647 * 19 18 17 25 24 C 1.38092 * 120.06858 * 359.67113 * 18 17 16 26 25 C 1.52991 * 109.47153 * 150.00408 * 4 2 1 27 26 H 1.09001 * 109.47274 * 300.00078 * 6 4 2 28 27 H 1.08999 * 109.47009 * 60.00574 * 6 4 2 29 28 H 1.09000 * 109.47255 * 60.00010 * 7 6 4 30 29 H 1.09003 * 109.46897 * 179.97438 * 7 6 4 31 30 H 1.08999 * 109.47664 * 179.97438 * 8 7 6 32 31 H 1.08999 * 109.47519 * 300.00265 * 8 7 6 33 32 H 0.97002 * 119.99812 * 355.35402 * 13 11 9 34 33 H 1.07998 * 120.03481 * 359.97438 * 15 14 13 35 34 H 1.08004 * 119.96316 * 179.97438 * 16 15 14 36 35 H 1.08000 * 119.92527 * 179.97438 * 17 16 15 37 36 H 1.08007 * 120.03141 * 180.02562 * 25 18 17 38 37 H 1.09000 * 109.46793 * 299.99917 * 26 4 2 39 38 H 1.09003 * 109.47772 * 59.99892 * 26 4 2 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3052 0.0063 5 1 2.1543 -1.6148 1.0355 6 6 1.1458 -2.3749 -0.7097 7 6 1.9105 -3.7000 -0.7027 8 6 3.2476 -3.5211 -1.4245 9 6 4.0746 -2.4513 -0.7084 10 1 4.2557 -2.7608 0.3209 11 6 5.3918 -2.2755 -1.4189 12 8 5.6898 -1.1963 -1.8854 13 7 6.2387 -3.3173 -1.5359 14 6 7.4168 -3.1814 -2.2786 15 6 8.1038 -1.9747 -2.2786 16 6 9.2663 -1.8436 -3.0132 17 6 9.7454 -2.9120 -3.7484 18 6 9.0629 -4.1148 -3.7514 19 9 10.2566 -6.7492 -5.5756 20 9 9.9645 -4.5266 -5.9617 21 9 9.4237 -6.4937 -3.4704 22 9 11.1786 -5.2198 -4.1646 23 9 8.2097 -5.8005 -5.2676 24 6 7.9036 -4.2543 -3.0141 25 6 3.3096 -1.1257 -0.7157 26 1 0.1933 -2.5027 -0.1953 27 1 0.9642 -2.0652 -1.7389 28 1 2.0918 -4.0095 0.3266 29 1 1.3212 -4.4623 -1.2125 30 1 3.7926 -4.4650 -1.4191 31 1 3.0664 -3.2116 -2.4538 32 1 6.0315 -4.1615 -1.1054 33 1 7.7294 -1.1395 -1.7055 34 1 9.8009 -0.9052 -3.0140 35 1 10.6543 -2.8067 -4.3223 36 1 7.3712 -5.1940 -3.0165 37 1 3.1279 -0.8160 -1.7448 38 1 3.8987 -0.3635 -0.2055 RHF calculation, no. of doubly occupied orbitals= 65 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). 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000674705.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 18:03:53 Heat of formation + Delta-G solvation = 226.141426 kcal Electronic energy + Delta-G solvation = -31968.217228 eV Core-core repulsion = 26399.118459 eV Total energy + Delta-G solvation = -5569.098769 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 340.111 amu Computer time = 26.75 seconds Orbital eigenvalues (eV) -44.13763 -42.04112 -41.48504 -40.41838 -40.02388 -39.99413 -39.96809 -39.87931 -39.21111 -38.94568 -36.07089 -33.55436 -32.57199 -31.84334 -30.52034 -26.07926 -25.69319 -23.72997 -23.30651 -22.81160 -21.70149 -21.12131 -19.66094 -19.11676 -19.05012 -18.37174 -17.76127 -17.39645 -16.70822 -16.34565 -15.98405 -15.54393 -15.32065 -14.99702 -14.81488 -14.35757 -14.29898 -14.07349 -13.97509 -13.61700 -13.52674 -13.14470 -12.79742 -12.72825 -12.12490 -11.99818 -11.97966 -11.93387 -11.75602 -11.70292 -11.11496 -10.93260 -10.86862 -10.69095 -10.52679 -10.32713 -10.21222 -9.99781 -9.89304 -9.64562 -9.54337 -9.31505 -9.15743 -8.53798 -8.40405 -5.83524 -2.69412 -0.86410 -0.49678 -0.07059 0.18556 0.45801 1.35997 1.69861 2.26695 2.49461 2.54666 3.01113 3.17447 3.43882 3.47100 3.62906 3.68141 3.69531 3.80100 3.87445 3.93347 4.04766 4.14422 4.23437 4.25825 4.28913 4.43574 4.62248 4.69655 4.72871 4.81136 4.90134 5.02928 5.05966 5.17050 5.18239 5.29015 5.66944 5.70265 6.27670 6.92862 Molecular weight = 340.11amu Principal moments of inertia in cm(-1) A = 0.022235 B = 0.002623 C = 0.002457 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1258.956091 B =10672.651512 C =11394.445936 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.173 6.173 2 C 0.546 3.454 3 O -0.174 6.174 4 C 0.097 3.903 5 H 0.303 0.697 6 C -0.147 4.147 7 C -0.081 4.081 8 C -0.161 4.161 9 C -0.061 4.061 10 H 0.187 0.813 11 C 0.513 3.487 12 O -0.542 6.542 13 N -0.645 5.645 14 C 0.188 3.812 15 C -0.117 4.117 16 C -0.044 4.044 17 C -0.181 4.181 18 C 0.439 3.561 19 F -0.294 7.294 20 F -0.595 7.595 21 F -0.592 7.592 22 F -0.584 7.584 23 F -0.603 7.603 24 C -0.180 4.180 25 C -0.154 4.154 26 H 0.157 0.843 27 H 0.120 0.880 28 H 0.135 0.865 29 H 0.127 0.873 30 H 0.097 0.903 31 H 0.074 0.926 32 H 0.430 0.570 33 H 0.210 0.790 34 H 0.208 0.792 35 H 0.111 0.889 36 H 0.129 0.871 37 H 0.115 0.885 38 H 0.142 0.858 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -59.998 34.783 43.011 81.606 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 O -0.072 6.072 2 C 0.350 3.650 3 O -0.073 6.073 4 C 0.080 3.920 5 H 0.317 0.683 6 C -0.184 4.184 7 C -0.118 4.118 8 C -0.198 4.198 9 C -0.081 4.081 10 H 0.204 0.796 11 C 0.303 3.697 12 O -0.418 6.418 13 N -0.292 5.292 14 C 0.092 3.908 15 C -0.136 4.136 16 C -0.062 4.062 17 C -0.200 4.200 18 C 0.429 3.571 19 F -0.294 7.294 20 F -0.593 7.593 21 F -0.588 7.588 22 F -0.582 7.582 23 F -0.601 7.601 24 C -0.200 4.200 25 C -0.192 4.192 26 H 0.175 0.825 27 H 0.138 0.862 28 H 0.153 0.847 29 H 0.145 0.855 30 H 0.116 0.884 31 H 0.092 0.908 32 H 0.270 0.730 33 H 0.226 0.774 34 H 0.225 0.775 35 H 0.129 0.871 36 H 0.147 0.853 37 H 0.133 0.867 38 H 0.160 0.840 Dipole moment (debyes) X Y Z Total from point charges -60.155 36.015 42.700 82.091 hybrid contribution 1.575 -2.178 -2.158 3.447 sum -58.580 33.836 40.542 78.868 Atomic orbital electron populations 1.91514 1.07762 1.42379 1.65521 1.23263 0.87031 0.83339 0.71329 1.91574 1.57578 0.92337 1.65827 1.27800 0.90838 0.59208 1.14203 0.68309 1.23544 1.01933 0.87218 1.05698 1.22176 0.93114 0.90925 1.05579 1.22239 0.97777 0.98654 1.01159 1.21714 0.88042 0.93170 1.05203 0.79599 1.21480 0.86020 0.82638 0.79600 1.90791 1.76567 1.26342 1.48110 1.43332 1.17896 1.18279 1.49682 1.17024 0.89495 0.90847 0.93413 1.21731 0.93175 0.97568 1.01150 1.21535 0.96443 0.95540 0.92703 1.21780 1.03189 0.90546 1.04499 1.24769 0.89134 0.62467 0.80711 1.99916 1.96283 1.34391 1.98802 1.99878 1.98830 1.68507 1.92091 1.99878 1.99391 1.74331 1.85196 1.99892 1.78120 1.80850 1.99356 1.99894 1.79994 1.88613 1.91568 1.21156 0.96525 1.02982 0.99373 1.22880 0.90741 0.99352 1.06204 0.82492 0.86165 0.84718 0.85523 0.88445 0.90759 0.72988 0.77377 0.77502 0.87063 0.85317 0.86653 0.83990 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 535. 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 O -0.17 4.63 17.07 19.07 0.33 4.96 16 2 C 0.55 -16.81 7.55 71.24 0.54 -16.27 16 3 O -0.17 4.05 17.08 19.05 0.33 4.38 16 4 C 0.10 -3.54 2.65 -11.54 -0.03 -3.57 16 5 H 0.30 -14.94 8.14 -2.39 -0.02 -14.96 16 6 C -0.15 5.01 4.80 30.60 0.15 5.15 16 7 C -0.08 2.28 5.92 30.59 0.18 2.46 16 8 C -0.16 2.54 5.11 30.60 0.16 2.70 16 9 C -0.06 1.04 2.52 -11.52 -0.03 1.01 16 10 H 0.19 -5.19 8.14 -2.39 -0.02 -5.21 16 11 C 0.51 1.96 7.00 87.66 0.61 2.57 16 12 O -0.54 -6.05 13.44 -3.06 -0.04 -6.10 16 13 N -0.64 -10.31 5.19 -303.51 -1.58 -11.89 16 14 C 0.19 6.89 6.29 38.15 0.24 7.13 16 15 C -0.12 -3.73 8.70 22.39 0.19 -3.53 16 16 C -0.04 -1.83 10.04 22.25 0.22 -1.61 16 17 C -0.18 -12.18 8.62 22.29 0.19 -11.98 16 18 C 0.44 36.05 4.82 22.25 0.11 36.16 16 19 F -0.29 -36.60 16.66 44.97 0.75 -35.85 16 20 F -0.60 -69.69 15.30 44.97 0.69 -69.00 16 21 F -0.59 -67.24 15.30 44.97 0.69 -66.56 16 22 F -0.58 -68.08 15.31 44.97 0.69 -67.39 16 23 F -0.60 -68.82 15.32 44.97 0.69 -68.14 16 24 C -0.18 -11.16 8.54 22.39 0.19 -10.97 16 25 C -0.15 3.83 3.38 30.61 0.10 3.93 16 26 H 0.16 -6.05 7.85 -2.39 -0.02 -6.07 16 27 H 0.12 -3.77 8.14 -2.39 -0.02 -3.79 16 28 H 0.13 -4.61 8.14 -2.39 -0.02 -4.63 16 29 H 0.13 -3.15 8.14 -2.39 -0.02 -3.17 16 30 H 0.10 -0.97 7.67 -2.39 -0.02 -0.99 16 31 H 0.07 -0.76 8.14 -2.39 -0.02 -0.78 16 32 H 0.43 4.24 8.39 -92.71 -0.78 3.46 16 33 H 0.21 4.06 6.24 -2.91 -0.02 4.04 16 34 H 0.21 5.79 8.06 -2.91 -0.02 5.77 16 35 H 0.11 8.49 7.39 -2.91 -0.02 8.47 16 36 H 0.13 8.70 7.39 -2.91 -0.02 8.68 16 37 H 0.12 -2.34 8.10 -2.39 -0.02 -2.36 16 38 H 0.14 -3.54 7.81 -2.39 -0.02 -3.56 16 Total: -1.00 -321.79 334.36 4.31 -317.48 By element: Atomic # 1 Polarization: -14.04 SS G_CDS: -1.05 Total: -15.09 kcal Atomic # 6 Polarization: 10.36 SS G_CDS: 2.83 Total: 13.19 kcal Atomic # 7 Polarization: -10.31 SS G_CDS: -1.58 Total: -11.89 kcal Atomic # 8 Polarization: 2.63 SS G_CDS: 0.61 Total: 3.24 kcal Atomic # 9 Polarization: -310.43 SS G_CDS: 3.50 Total: -306.93 kcal Total: -321.79 4.31 -317.48 kcal The number of atoms in the molecule is 38 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. REAL300000674705.mol2 39 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 543.622 kcal (2) G-P(sol) polarization free energy of solvation -321.791 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 221.831 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.310 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -317.481 kcal (6) G-S(sol) free energy of system = (1) + (5) 226.141 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 26.75 seconds