Wall clock time and date at job start Thu Jan 16 2020 19:49:27 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 1.21914 * 1 3 3 O 1.21921 * 120.00109 * 2 1 4 4 C 1.50702 * 120.00070 * 179.71827 * 2 1 3 5 5 C 1.55694 * 119.16071 * 8.50514 * 4 2 1 6 6 C 1.55985 * 81.46013 * 161.36889 * 5 4 2 7 7 C 1.54872 * 119.93244 * 105.97338 * 4 2 1 8 8 C 1.56743 * 106.37238 * 58.27379 * 6 5 4 9 9 N 1.49816 * 117.54941 * 233.19708 * 4 2 1 10 10 S 1.65596 * 129.94740 * 1.06528 * 9 4 2 11 11 O 1.42100 * 106.40153 * 20.29854 * 10 9 4 12 12 O 1.42096 * 106.40588 * 153.22323 * 10 9 4 13 13 C 1.76206 * 107.21754 * 266.76482 * 10 9 4 14 14 C 1.38215 * 119.99643 * 270.27068 * 13 10 9 15 15 C 1.38253 * 120.00033 * 180.02562 * 14 13 10 16 16 C 1.38215 * 119.99823 * 359.97438 * 15 14 13 17 17 C 1.38259 * 120.00217 * 359.97438 * 16 15 14 18 Xx 1.80997 * 120.00062 * 179.97438 * 17 16 15 19 18 F 6.75211 * 125.68364 * 350.51787 * 2 1 3 20 19 F 1.61003 * 89.99883 * 314.99912 * 18 17 16 21 20 F 1.60990 * 90.00150 * 135.00122 * 18 17 16 22 21 F 1.60997 * 90.00191 * 44.99704 * 18 17 16 23 22 F 1.61003 * 89.99842 * 225.00161 * 18 17 16 24 23 C 1.38209 * 119.99753 * 359.81257 * 17 16 15 25 24 H 1.09002 * 114.53405 * 274.51374 * 5 4 2 26 25 H 1.09002 * 114.53455 * 48.21813 * 5 4 2 27 26 H 1.09003 * 120.19863 * 197.36308 * 6 5 4 28 27 H 1.08998 * 114.45227 * 312.48538 * 7 4 2 29 28 H 1.09001 * 114.45229 * 85.92586 * 7 4 2 30 29 H 1.09001 * 111.44401 * 76.32924 * 8 6 5 31 30 H 1.09004 * 111.44770 * 201.31065 * 8 6 5 32 31 H 1.08004 * 119.99678 * 359.97438 * 14 13 10 33 32 H 1.08000 * 120.00159 * 179.97438 * 15 14 13 34 33 H 1.08003 * 120.00163 * 179.97438 * 16 15 14 35 34 H 1.07996 * 120.00261 * 179.97438 * 24 17 16 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 1.2191 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0064 5 6 1.1875 -2.6354 -0.1881 6 6 2.6157 -3.1561 -0.5377 7 6 2.6789 -1.7960 -1.2815 8 6 3.5085 -2.8749 0.7195 9 7 3.0082 -1.5021 1.0710 10 16 3.4687 -0.4985 2.3051 11 8 2.3992 0.4170 2.4981 12 8 3.9707 -1.3360 3.3374 13 6 4.8360 0.4492 1.7242 14 6 6.1245 -0.0214 1.8932 15 6 7.1973 0.7223 1.4379 16 6 6.9813 1.9361 0.8132 17 6 5.6923 2.4064 0.6431 18 9 5.1577 5.4095 -0.9035 19 9 6.5922 4.6548 0.6973 20 9 4.2267 3.3378 -1.0458 21 9 6.4724 3.5984 -1.3161 22 9 4.3465 4.3942 0.9676 23 6 4.6196 1.6608 1.0944 24 1 0.7660 -3.0502 0.7275 25 1 0.4897 -2.6308 -1.0255 26 1 2.7402 -4.0965 -1.0747 27 1 2.0648 -1.7444 -2.1805 28 1 3.6865 -1.4043 -1.4208 29 1 3.3130 -3.5930 1.5159 30 1 4.5668 -2.8508 0.4595 31 1 6.2933 -0.9697 2.3818 32 1 8.2042 0.3548 1.5704 33 1 7.8194 2.5174 0.4579 34 1 3.6127 2.0282 0.9619 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). 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300017206768.mol2 35 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 19:49:27 Heat of formation + Delta-G solvation = 246.428063 kcal Electronic energy + Delta-G solvation = -34773.205502 eV Core-core repulsion = 29002.767961 eV Total energy + Delta-G solvation = -5770.437541 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 360.051 amu Computer time = 22.07 seconds Orbital eigenvalues (eV) -44.43969 -44.33030 -44.20614 -44.09556 -43.63743 -41.95644 -41.12209 -38.91417 -38.38047 -37.15167 -34.82305 -33.24651 -32.85435 -32.61451 -28.97864 -26.09567 -25.13055 -24.15986 -23.98556 -21.38993 -20.89852 -19.90302 -18.96251 -18.09737 -17.63390 -17.49754 -16.69702 -16.18576 -15.88424 -15.71944 -15.60167 -15.44479 -15.21837 -15.18487 -15.11770 -14.98441 -14.80685 -14.47414 -14.31722 -14.24421 -14.22217 -14.16126 -14.12355 -13.78274 -13.72064 -13.63036 -13.56617 -13.38877 -13.21463 -13.00576 -12.90645 -12.62221 -12.38580 -12.32648 -12.29240 -12.09721 -11.92616 -11.55264 -11.37491 -11.04607 -10.96340 -10.26402 -10.08807 -9.92896 -9.42132 -5.31181 -4.86454 -3.31395 -1.24167 -0.92661 -0.77889 1.41048 1.75320 2.41280 2.50595 2.70115 2.95949 3.13244 3.28213 3.35552 3.41759 3.50126 3.60203 3.77588 3.98268 4.12661 4.15719 4.24863 4.43247 4.50695 4.52047 4.65778 4.78666 4.84775 4.91846 4.93113 4.99159 5.08519 5.13464 5.30312 5.42989 8.17243 8.43007 Molecular weight = 360.05amu Principal moments of inertia in cm(-1) A = 0.013077 B = 0.005128 C = 0.004498 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2140.708351 B = 5458.735372 C = 6223.425937 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.734 6.734 2 C 0.495 3.505 3 O -0.701 6.701 4 C 0.059 3.941 5 C -0.127 4.127 6 C -0.087 4.087 7 C -0.136 4.136 8 C 0.124 3.876 9 N -1.000 6.000 10 S 2.715 3.285 11 O -0.976 6.976 12 O -0.939 6.939 13 C -0.632 4.632 14 C 0.011 3.989 15 C -0.037 4.037 16 C -0.047 4.047 17 C 0.309 3.691 18 F -0.212 7.212 19 F -0.155 7.155 20 F -0.146 7.146 21 F -0.157 7.157 22 F -0.186 7.186 23 C -0.032 4.032 24 H 0.063 0.937 25 H 0.093 0.907 26 H 0.169 0.831 27 H 0.083 0.917 28 H 0.078 0.922 29 H 0.106 0.894 30 H 0.127 0.873 31 H 0.228 0.772 32 H 0.265 0.735 33 H 0.220 0.780 34 H 0.161 0.839 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 22.768 -15.919 3.683 28.024 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 -0.652 6.652 2 C 0.332 3.668 3 O -0.617 6.617 4 C -0.030 4.030 5 C -0.167 4.167 6 C -0.105 4.105 7 C -0.175 4.175 8 C 0.002 3.998 9 N -0.842 5.842 10 S 2.805 3.195 11 O -0.967 6.967 12 O -0.929 6.929 13 C -0.717 4.717 14 C -0.007 4.007 15 C -0.054 4.054 16 C -0.064 4.064 17 C 0.304 3.696 18 F -0.212 7.212 19 F -0.154 7.154 20 F -0.145 7.145 21 F -0.156 7.156 22 F -0.185 7.185 23 C -0.051 4.051 24 H 0.081 0.919 25 H 0.111 0.889 26 H 0.187 0.813 27 H 0.102 0.898 28 H 0.096 0.904 29 H 0.124 0.876 30 H 0.145 0.855 31 H 0.245 0.755 32 H 0.281 0.719 33 H 0.237 0.763 34 H 0.178 0.822 Dipole moment (debyes) X Y Z Total from point charges 22.252 -15.407 4.651 27.462 hybrid contribution -1.130 2.590 -1.330 3.124 sum 21.122 -12.816 3.321 24.928 Atomic orbital electron populations 1.90592 1.19999 1.90935 1.63667 1.18333 0.85836 0.87059 0.75589 1.90546 1.73797 1.35932 1.61443 1.24247 0.91443 0.98124 0.89204 1.24004 0.97012 0.93882 1.01769 1.24532 0.92513 0.97765 0.95711 1.24033 1.00444 0.97846 0.95205 1.23427 0.99908 0.79521 0.96965 1.59570 1.48435 1.29570 1.46645 1.01179 0.73383 0.72548 0.72356 1.93684 1.53635 1.65027 1.84317 1.93584 1.81712 1.66716 1.50883 1.31662 1.20497 1.04183 1.15312 1.22375 0.87716 1.01471 0.89183 1.22628 1.04015 0.85871 0.92911 1.22986 0.92829 0.95685 0.94877 1.27674 0.94867 0.49376 0.97718 2.00000 1.99664 1.76898 1.44638 1.99918 1.89796 1.92045 1.33660 1.99925 1.92065 1.58424 1.64091 1.99918 1.94220 1.67948 1.53493 1.99920 1.96772 1.94740 1.27066 1.21517 1.02823 0.90280 0.90431 0.91876 0.88886 0.81335 0.89841 0.90370 0.87617 0.85487 0.75536 0.71902 0.76341 0.82191 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 487. 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 -0.73 -53.97 17.60 19.08 0.34 -53.64 16 2 C 0.49 31.91 6.46 71.24 0.46 32.37 16 3 O -0.70 -48.45 14.55 24.96 0.36 -48.09 16 4 C 0.06 2.65 2.39 -0.25 0.00 2.65 16 5 C -0.13 -4.51 7.34 28.23 0.21 -4.30 16 6 C -0.09 -1.89 6.40 -11.74 -0.08 -1.97 16 7 C -0.14 -4.43 7.30 27.64 0.20 -4.22 16 8 C 0.12 2.42 7.53 86.95 0.65 3.07 16 9 N -1.00 -34.45 3.86 -464.78 -1.79 -36.24 16 10 S 2.72 97.53 5.89 -56.49 -0.33 97.20 16 11 O -0.98 -50.92 14.52 -120.30 -1.75 -52.67 16 12 O -0.94 -28.27 17.11 -128.00 -2.19 -30.46 16 13 C -0.63 -17.10 5.97 22.27 0.13 -16.97 16 14 C 0.01 0.11 9.52 22.27 0.21 0.32 16 15 C -0.04 -0.12 10.05 22.27 0.22 0.10 16 16 C -0.05 -0.66 8.62 22.27 0.19 -0.46 16 17 C 0.31 9.61 4.82 22.27 0.11 9.72 16 18 F -0.21 -11.11 16.66 44.97 0.75 -10.36 16 19 F -0.16 -5.95 15.32 44.97 0.69 -5.26 16 20 F -0.15 -7.84 15.30 44.97 0.69 -7.15 16 21 F -0.16 -6.09 15.31 44.97 0.69 -5.40 16 22 F -0.19 -9.56 15.32 44.97 0.69 -8.87 16 23 C -0.03 -1.17 7.97 22.27 0.18 -0.99 16 24 H 0.06 2.21 8.14 -2.39 -0.02 2.19 16 25 H 0.09 3.39 7.86 -2.39 -0.02 3.37 16 26 H 0.17 1.99 8.14 -2.39 -0.02 1.97 16 27 H 0.08 2.80 7.86 -2.39 -0.02 2.79 16 28 H 0.08 2.28 8.11 -2.39 -0.02 2.26 16 29 H 0.11 1.63 8.14 -2.39 -0.02 1.61 16 30 H 0.13 1.21 8.14 -2.38 -0.02 1.19 16 31 H 0.23 0.20 7.62 -2.91 -0.02 0.18 16 32 H 0.27 -2.99 8.06 -2.91 -0.02 -3.01 16 33 H 0.22 1.79 7.40 -2.91 -0.02 1.76 16 34 H 0.16 8.20 4.99 -2.91 -0.01 8.19 16 Total: -1.00 -119.55 320.26 0.42 -119.14 By element: Atomic # 1 Polarization: 22.71 SS G_CDS: -0.22 Total: 22.50 kcal Atomic # 6 Polarization: 16.82 SS G_CDS: 2.49 Total: 19.31 kcal Atomic # 7 Polarization: -34.45 SS G_CDS: -1.79 Total: -36.24 kcal Atomic # 8 Polarization: -181.62 SS G_CDS: -3.24 Total: -184.85 kcal Atomic # 9 Polarization: -40.55 SS G_CDS: 3.50 Total: -37.04 kcal Atomic # 16 Polarization: 97.53 SS G_CDS: -0.33 Total: 97.20 kcal Total: -119.55 0.42 -119.14 kcal The number of atoms in the molecule is 34 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. REAL300017206768.mol2 35 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 365.565 kcal (2) G-P(sol) polarization free energy of solvation -119.554 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 246.011 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.418 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -119.137 kcal (6) G-S(sol) free energy of system = (1) + (5) 246.428 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 22.07 seconds