Wall clock time and date at job start Wed Jan 15 2020 11:34:57 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 1.53006 * 1 3 3 H 1.09000 * 110.88642 * 2 1 4 4 C 1.54907 * 111.00129 * 236.11981 * 2 1 3 5 5 N 1.47421 * 104.83337 * 204.91618 * 4 2 1 6 6 C 1.34781 * 125.65403 * 204.16442 * 5 4 2 7 7 O 1.21282 * 119.99446 * 0.02562 * 6 5 4 8 8 C 1.50697 * 120.00346 * 179.97438 * 6 5 4 9 Xx 1.80997 * 109.46875 * 180.02562 * 8 6 5 10 9 F 7.81581 * 145.32982 * 233.24043 * 2 1 3 11 10 F 1.60997 * 89.99918 * 135.00274 * 9 8 6 12 11 F 1.61000 * 90.00014 * 314.99933 * 9 8 6 13 12 F 1.61003 * 89.99866 * 224.99841 * 9 8 6 14 13 F 1.60990 * 90.00297 * 45.00015 * 9 8 6 15 14 C 1.47025 * 108.70228 * 24.12909 * 5 4 2 16 15 C 1.54369 * 107.28698 * 358.90583 * 15 5 4 17 16 H 1.09004 * 110.72026 * 96.17371 * 16 15 5 18 17 N 1.46500 * 110.72032 * 219.26448 * 16 15 5 19 18 C 1.34774 * 120.00162 * 273.54884 * 18 16 15 20 19 O 1.21588 * 120.00304 * 359.97438 * 19 18 16 21 20 C 1.47512 * 119.99558 * 180.02562 * 19 18 16 22 21 N 1.31171 * 122.58391 * 0.29241 * 21 19 18 23 22 S 1.56195 * 108.93917 * 179.97438 * 22 21 19 24 23 N 1.69349 * 97.39816 * 359.97438 * 23 22 21 25 24 C 1.30922 * 106.29431 * 359.75327 * 24 23 22 26 25 O 1.35799 * 123.73217 * 179.97438 * 25 24 23 27 26 H 1.09001 * 109.47002 * 299.29709 * 1 2 3 28 27 H 1.08993 * 109.46955 * 59.30146 * 1 2 3 29 28 H 1.09000 * 109.47050 * 179.29975 * 1 2 3 30 29 H 1.09003 * 110.36995 * 323.74978 * 4 2 1 31 30 H 1.09000 * 110.36726 * 86.07892 * 4 2 1 32 31 H 1.08999 * 109.47116 * 300.00384 * 8 6 5 33 32 H 1.09003 * 109.46805 * 59.99864 * 8 6 5 34 33 H 1.08993 * 109.88465 * 118.36016 * 15 5 4 35 34 H 1.09007 * 109.88190 * 239.52551 * 15 5 4 36 35 H 0.97005 * 119.99565 * 93.55089 * 18 16 15 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 1.5301 0.0000 0.0000 3 1 1.9187 1.0184 0.0000 4 6 2.0852 -0.8062 -1.2006 5 7 3.4271 -1.2428 -0.7739 6 6 4.4481 -1.5598 -1.5947 7 8 4.3017 -1.4962 -2.7970 8 6 5.7718 -1.9920 -1.0186 9 9 7.9581 -2.6608 -3.5620 10 9 8.0800 -1.5290 -1.5892 11 9 5.7782 -3.1613 -3.1401 12 9 7.3849 -3.6968 -1.6182 13 9 6.4735 -0.9934 -3.1111 14 6 3.4675 -1.2745 0.6955 15 6 2.0862 -0.8075 1.2025 16 1 1.4464 -1.6624 1.4211 17 7 2.2294 0.0459 2.3846 18 6 2.3013 -0.5082 3.6111 19 8 2.2469 -1.7164 3.7365 20 6 2.4449 0.3512 4.8013 21 7 2.5020 1.6595 4.7253 22 16 2.6530 2.2449 6.1655 23 7 2.6516 0.7718 7.0009 24 6 2.5233 -0.1643 6.0947 25 8 2.4814 -1.4909 6.3816 26 1 -0.3633 0.5029 0.8962 27 1 -0.3633 0.5246 -0.8836 28 1 -0.3633 -1.0276 -0.0126 29 1 1.4519 -1.6699 -1.4030 30 1 2.1560 -0.1712 -2.0837 31 1 6.1740 -1.1944 -0.3939 32 1 5.6302 -2.8891 -0.4159 33 1 3.6650 -2.2898 1.0391 34 1 4.2427 -0.6002 1.0596 35 1 2.2724 1.0098 2.2846 RHF calculation, no. of doubly occupied orbitals= 66 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300031386327.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 11:34:57 Heat of formation + Delta-G solvation = 254.691852 kcal Electronic energy + Delta-G solvation = -33268.361442 eV Core-core repulsion = 27437.837607 eV Total energy + Delta-G solvation = -5830.523835 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 27.94 seconds Orbital eigenvalues (eV) -43.89982 -41.68705 -41.18867 -40.72595 -40.16545 -40.03213 -39.62865 -39.55623 -38.73524 -38.36490 -35.94427 -35.34004 -33.91489 -30.70760 -30.38422 -29.14883 -26.70539 -25.37695 -23.69740 -22.46134 -21.98595 -21.90933 -20.46164 -19.85176 -18.72379 -18.54608 -18.36834 -17.74740 -17.06629 -16.66162 -16.32955 -16.04337 -15.81130 -15.01475 -14.90981 -14.85642 -14.35961 -14.19868 -14.03480 -13.59571 -13.56536 -13.51778 -13.39332 -13.09477 -12.75626 -12.56024 -12.34470 -11.97176 -11.79080 -11.73404 -11.65169 -11.26271 -10.95889 -10.78468 -10.50211 -10.36919 -10.29697 -10.06518 -9.91583 -9.78151 -9.73284 -9.52279 -9.26724 -8.95230 -8.38720 -8.24008 -5.33858 -2.52836 -2.25155 -1.63905 -1.39966 -0.67223 -0.63461 0.26860 0.83884 0.93456 1.56391 1.65259 1.98078 2.45220 3.04279 3.19232 3.23758 3.36139 3.42570 3.76433 3.80711 3.92547 4.03585 4.17930 4.34758 4.42197 4.48951 4.69046 4.78433 4.88214 5.03854 5.22026 5.33490 5.47665 5.66022 6.14738 6.32729 7.25326 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.013266 B = 0.002664 C = 0.002444 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2110.162065 B =10506.156723 C =11454.512901 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.137 4.137 2 C -0.082 4.082 3 H 0.122 0.878 4 C 0.099 3.901 5 N -0.622 5.622 6 C 0.488 3.512 7 O -0.492 6.492 8 C 0.410 3.590 9 F -0.319 7.319 10 F -0.652 7.652 11 F -0.529 7.529 12 F -0.651 7.651 13 F -0.506 7.506 14 C 0.055 3.945 15 C 0.157 3.843 16 H 0.138 0.862 17 N -0.645 5.645 18 C 0.552 3.448 19 O -0.481 6.481 20 C 0.301 3.699 21 N -0.613 5.613 22 S 1.473 4.527 23 N -0.502 5.502 24 C 0.363 3.637 25 O -0.160 6.160 26 H 0.100 0.900 27 H 0.066 0.934 28 H 0.061 0.939 29 H 0.076 0.924 30 H 0.060 0.940 31 H 0.134 0.866 32 H 0.124 0.876 33 H 0.081 0.919 34 H 0.093 0.907 35 H 0.439 0.561 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -44.836 35.611 64.340 86.128 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 -0.194 4.194 2 C -0.101 4.101 3 H 0.140 0.860 4 C -0.022 4.022 5 N -0.363 5.363 6 C 0.273 3.727 7 O -0.361 6.361 8 C 0.360 3.640 9 F -0.319 7.319 10 F -0.650 7.650 11 F -0.525 7.525 12 F -0.649 7.649 13 F -0.504 7.504 14 C -0.068 4.068 15 C 0.051 3.949 16 H 0.155 0.845 17 N -0.301 5.301 18 C 0.328 3.672 19 O -0.352 6.352 20 C 0.114 3.886 21 N -0.449 5.449 22 S 1.483 4.517 23 N -0.383 5.383 24 C 0.137 3.863 25 O -0.042 6.042 26 H 0.119 0.881 27 H 0.085 0.915 28 H 0.080 0.920 29 H 0.094 0.906 30 H 0.079 0.921 31 H 0.152 0.848 32 H 0.141 0.859 33 H 0.099 0.901 34 H 0.111 0.889 35 H 0.281 0.719 Dipole moment (debyes) X Y Z Total from point charges -44.791 35.541 64.326 86.065 hybrid contribution 1.466 -2.066 -2.097 3.288 sum -43.325 33.475 62.229 82.886 Atomic orbital electron populations 1.21766 0.89767 1.03514 1.04376 1.22647 0.98708 0.99648 0.89101 0.85977 1.22671 0.80638 0.99187 0.99724 1.48170 1.11315 1.69821 1.07028 1.20278 0.85238 0.79470 0.87707 1.90867 1.81180 1.47482 1.16610 1.27268 0.72349 1.00700 0.63711 1.99927 1.96351 1.85050 1.50589 1.99878 1.92543 1.90615 1.81957 1.99870 1.85101 1.84792 1.82731 1.99898 1.93756 1.92814 1.78402 1.99874 1.98569 1.56690 1.95267 1.23040 1.01130 1.04030 0.78573 1.22166 0.93615 0.95249 0.83821 0.84475 1.45676 1.68102 1.12912 1.03362 1.17091 0.81085 0.86546 0.82444 1.91216 1.46271 1.13300 1.84367 1.25113 0.74417 0.90447 0.98589 1.72941 1.22221 1.11249 1.38521 1.83410 0.91975 1.02470 0.73881 1.77612 1.19946 1.08683 1.32097 1.21746 0.86101 0.91821 0.86645 1.94252 1.08980 1.11311 1.89614 0.88136 0.91532 0.91993 0.90619 0.92094 0.84817 0.85854 0.90070 0.88869 0.71907 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 610. 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 -0.14 -0.06 9.29 71.98 0.67 0.60 16 2 C -0.08 -0.55 3.26 -9.40 -0.03 -0.58 16 3 H 0.12 0.29 8.01 -2.39 -0.02 0.27 16 4 C 0.10 2.59 6.38 86.86 0.55 3.14 16 5 N -0.62 -23.68 3.33 -811.70 -2.70 -26.38 16 6 C 0.49 31.51 7.17 87.66 0.63 32.14 16 7 O -0.49 -39.86 12.72 -3.04 -0.04 -39.90 16 8 C 0.41 30.99 4.66 71.23 0.33 31.32 16 9 F -0.32 -39.89 16.66 44.97 0.75 -39.14 16 10 F -0.65 -74.39 15.88 44.97 0.71 -73.68 16 11 F -0.53 -60.12 13.71 44.97 0.62 -59.50 16 12 F -0.65 -75.38 15.87 44.97 0.71 -74.66 16 13 F -0.51 -56.51 13.71 44.97 0.62 -55.89 16 14 C 0.06 1.14 6.24 86.74 0.54 1.68 16 15 C 0.16 0.79 2.70 46.19 0.12 0.91 16 16 H 0.14 0.55 7.59 -2.39 -0.02 0.53 16 17 N -0.64 4.66 5.13 -440.03 -2.26 2.40 16 18 C 0.55 -4.51 7.80 86.69 0.68 -3.83 16 19 O -0.48 -1.27 15.45 13.50 0.21 -1.06 16 20 C 0.30 -6.16 6.69 41.98 0.28 -5.88 16 21 N -0.61 18.22 10.83 -77.89 -0.84 17.38 16 22 S 1.47 -57.98 24.20 -56.49 -1.37 -59.35 16 23 N -0.50 13.42 12.18 -177.22 -2.16 11.26 16 24 C 0.36 -6.75 8.19 85.12 0.70 -6.06 16 25 O -0.16 0.96 17.64 -73.81 -1.30 -0.34 16 26 H 0.10 -0.75 8.14 -2.39 -0.02 -0.77 16 27 H 0.07 0.18 8.14 -2.39 -0.02 0.16 16 28 H 0.06 0.15 8.13 -2.39 -0.02 0.13 16 29 H 0.08 1.92 8.03 -2.39 -0.02 1.91 16 30 H 0.06 1.96 8.04 -2.39 -0.02 1.94 16 31 H 0.13 8.68 7.65 -2.39 -0.02 8.66 16 32 H 0.12 8.34 7.65 -2.39 -0.02 8.32 16 33 H 0.08 1.81 8.14 -2.39 -0.02 1.79 16 34 H 0.09 1.56 8.03 -2.38 -0.02 1.54 16 35 H 0.44 -6.52 8.02 -92.70 -0.74 -7.27 16 Total: -1.00 -324.67 335.23 -3.53 -328.20 By element: Atomic # 1 Polarization: 18.17 SS G_CDS: -0.95 Total: 17.22 kcal Atomic # 6 Polarization: 48.97 SS G_CDS: 4.47 Total: 53.44 kcal Atomic # 7 Polarization: 12.62 SS G_CDS: -7.96 Total: 4.66 kcal Atomic # 8 Polarization: -40.17 SS G_CDS: -1.13 Total: -41.30 kcal Atomic # 9 Polarization: -306.29 SS G_CDS: 3.41 Total: -302.88 kcal Atomic # 16 Polarization: -57.98 SS G_CDS: -1.37 Total: -59.35 kcal Total: -324.67 -3.53 -328.20 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. REAL300031386327.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 582.892 kcal (2) G-P(sol) polarization free energy of solvation -324.671 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 258.220 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.529 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -328.200 kcal (6) G-S(sol) free energy of system = (1) + (5) 254.692 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 27.94 seconds