Wall clock time and date at job start Thu Jan 16 2020 19:58:18 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 1.09001 * 109.46998 * 2 1 4 4 N 1.46500 * 109.47249 * 240.00642 * 2 1 3 5 5 C 1.34770 * 120.00256 * 84.99846 * 4 2 1 6 6 O 1.21283 * 120.00026 * 359.97438 * 5 4 2 7 7 C 1.50701 * 119.99922 * 180.02562 * 5 4 2 8 Xx 1.81002 * 109.47119 * 179.97438 * 7 5 4 9 8 F 6.49549 * 100.95529 * 283.32061 * 2 1 3 10 9 F 1.60997 * 90.00136 * 315.00390 * 8 7 5 11 10 F 1.61000 * 89.99831 * 134.99784 * 8 7 5 12 11 F 1.61003 * 89.99980 * 44.99935 * 8 7 5 13 12 F 1.60996 * 90.00246 * 225.00063 * 8 7 5 14 13 C 1.52997 * 109.47127 * 120.00132 * 2 1 3 15 14 C 1.53948 * 113.74309 * 203.32669 * 14 2 1 16 15 N 1.47578 * 86.11700 * 137.95521 * 15 14 2 17 16 C 1.34768 * 134.49301 * 155.36163 * 16 15 14 18 17 O 1.21600 * 120.00344 * 0.02562 * 17 16 15 19 18 C 1.47510 * 120.00156 * 179.97438 * 17 16 15 20 19 N 1.31178 * 122.58246 * 0.29306 * 19 17 16 21 20 S 1.56187 * 108.94178 * 179.97438 * 20 19 17 22 21 N 1.69343 * 97.39773 * 0.02562 * 21 20 19 23 22 C 1.30927 * 106.29795 * 359.74608 * 22 21 20 24 23 O 1.35796 * 123.73436 * 179.97438 * 23 22 21 25 24 C 1.47584 * 91.01399 * 335.35846 * 16 15 14 26 25 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 27 26 H 1.08993 * 109.46955 * 299.99880 * 1 2 3 28 27 H 1.09000 * 109.47050 * 59.99708 * 1 2 3 29 28 H 0.97005 * 119.99374 * 264.99912 * 4 2 1 30 29 H 1.08991 * 109.47241 * 299.99575 * 7 5 4 31 30 H 1.09000 * 109.47273 * 60.00364 * 7 5 4 32 31 H 1.08998 * 112.94237 * 71.59228 * 14 2 1 33 32 H 1.08997 * 113.76672 * 252.25468 * 15 14 2 34 33 H 1.08997 * 113.76595 * 23.65177 * 15 14 2 35 34 H 1.08995 * 113.77187 * 270.33827 * 25 16 15 36 35 H 1.09003 * 113.76541 * 138.94416 * 25 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 1.8934 1.0277 0.0000 4 7 2.0184 -0.6905 -1.1962 5 6 2.1471 -0.0181 -2.3571 6 8 1.8582 1.1586 -2.4116 7 6 2.6490 -0.7286 -3.5877 8 9 2.7645 1.4693 -6.2055 9 9 1.2513 0.9874 -4.5728 10 9 4.1674 -0.1185 -5.3739 11 9 3.3900 1.5373 -4.0181 12 9 2.0286 -0.6684 -5.9287 13 6 2.0401 -0.7213 1.2492 14 6 3.4667 -0.3146 1.6608 15 7 2.9584 -0.3121 3.0463 16 6 3.5238 -0.4655 4.2600 17 8 4.7213 -0.6545 4.3534 18 6 2.6900 -0.4030 5.4752 19 7 1.3937 -0.2064 5.4333 20 16 0.8347 -0.1983 6.8916 21 7 2.3049 -0.4596 7.6902 22 6 3.2183 -0.5535 6.7569 23 8 4.5357 -0.7650 7.0096 24 6 1.5823 -0.0741 2.5689 25 1 -0.3633 -1.0277 -0.0005 26 1 -0.3633 0.5138 0.8899 27 1 -0.3633 0.5139 -0.8900 28 1 2.2491 -1.6317 -1.1527 29 1 3.6480 -1.1210 -3.3987 30 1 1.9760 -1.5503 -3.8327 31 1 1.8828 -1.7992 1.2114 32 1 4.2152 -1.0833 1.4688 33 1 3.7640 0.6701 1.3001 34 1 1.3262 0.9812 2.4750 35 1 0.8265 -0.6507 3.1020 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 REAL300033680246.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 19:58:18 Heat of formation + Delta-G solvation = 261.326819 kcal Electronic energy + Delta-G solvation = -32652.101513 eV Core-core repulsion = 26821.865392 eV Total energy + Delta-G solvation = -5830.236121 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 29.96 seconds Orbital eigenvalues (eV) -44.22918 -44.06884 -43.84796 -43.76036 -43.14929 -41.86133 -41.14902 -40.14058 -38.63798 -36.51949 -34.80695 -33.22060 -32.28816 -30.44772 -29.63502 -27.20435 -26.92600 -24.64997 -22.16662 -21.94408 -21.17879 -20.12586 -19.54290 -18.81258 -18.10542 -17.78472 -17.28689 -16.88320 -16.72523 -16.01102 -15.40138 -15.35554 -15.11664 -14.95307 -14.78256 -14.58611 -14.51464 -14.47175 -14.08519 -14.03135 -13.93078 -13.80494 -13.67197 -13.58523 -13.56116 -13.52427 -13.35627 -13.29642 -13.10702 -13.09131 -12.78053 -12.58999 -12.38364 -12.14071 -11.89515 -11.77788 -11.60087 -11.48986 -11.24470 -11.02166 -10.95746 -10.57792 -10.44986 -9.89640 -9.75310 -8.57132 -4.97139 -4.50356 -2.77359 -0.42302 0.75814 0.92238 1.16964 1.30878 1.54539 1.83365 2.48502 2.81204 3.14256 3.20514 3.24487 3.58983 3.66502 3.96367 4.04323 4.09697 4.37190 4.47250 4.50219 4.60444 4.65201 4.66771 4.72566 4.97915 5.08349 5.11307 5.31195 5.41024 5.99378 6.24363 6.54746 6.70248 7.08517 7.18322 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.024736 B = 0.002040 C = 0.001947 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1131.694985 B =13725.200906 C =14378.680535 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.165 4.165 2 C 0.165 3.835 3 H 0.086 0.914 4 N -0.678 5.678 5 C 0.464 3.536 6 O -0.509 6.509 7 C 0.375 3.625 8 F -0.246 7.246 9 F -0.126 7.126 10 F -0.192 7.192 11 F -0.131 7.131 12 F -0.189 7.189 13 C -0.097 4.097 14 C 0.105 3.895 15 N -0.642 5.642 16 C 0.618 3.382 17 O -0.563 6.563 18 C -0.081 4.081 19 N -0.458 5.458 20 S 0.508 5.492 21 N -0.645 5.645 22 C 0.353 3.647 23 O -0.734 6.734 24 C 0.120 3.880 25 H 0.087 0.913 26 H 0.075 0.925 27 H 0.052 0.948 28 H 0.435 0.565 29 H 0.247 0.753 30 H 0.252 0.748 31 H 0.144 0.856 32 H 0.091 0.909 33 H 0.090 0.910 34 H 0.093 0.907 35 H 0.094 0.906 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.445 -7.549 -22.913 27.145 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 -0.223 4.223 2 C 0.061 3.939 3 H 0.104 0.896 4 N -0.334 5.334 5 C 0.248 3.752 6 O -0.385 6.385 7 C 0.333 3.667 8 F -0.246 7.246 9 F -0.125 7.125 10 F -0.191 7.191 11 F -0.130 7.130 12 F -0.187 7.187 13 C -0.117 4.117 14 C -0.016 4.016 15 N -0.378 5.378 16 C 0.404 3.596 17 O -0.440 6.440 18 C -0.269 4.269 19 N -0.308 5.308 20 S 0.548 5.452 21 N -0.518 5.518 22 C 0.137 3.863 23 O -0.647 6.647 24 C -0.003 4.003 25 H 0.106 0.894 26 H 0.094 0.906 27 H 0.072 0.928 28 H 0.276 0.724 29 H 0.263 0.737 30 H 0.268 0.732 31 H 0.161 0.839 32 H 0.110 0.890 33 H 0.109 0.891 34 H 0.111 0.889 35 H 0.113 0.887 Dipole moment (debyes) X Y Z Total from point charges -13.182 -6.711 -21.774 26.324 hybrid contribution 1.985 0.355 -0.588 2.100 sum -11.198 -6.356 -22.362 25.804 Atomic orbital electron populations 1.22182 0.92830 1.04288 1.02965 1.20991 0.95411 0.96748 0.80707 0.89582 1.45634 1.65822 1.15647 1.06271 1.20689 0.80416 0.88754 0.85328 1.91076 1.47761 1.16719 1.82923 1.32622 1.15472 0.63752 0.54902 1.99999 1.91191 1.67133 1.66278 1.99921 1.80907 1.81878 1.49801 1.99918 1.77637 1.51164 1.90406 1.99921 1.96261 1.75716 1.41097 1.99918 1.98713 1.37346 1.82764 1.23368 0.93367 1.03124 0.91828 1.23577 0.98314 1.02782 0.76960 1.49819 1.13247 1.70860 1.03896 1.16626 0.85071 0.76580 0.81347 1.90778 1.16148 1.51177 1.85925 1.22506 0.89813 1.17341 0.97276 1.72048 1.12858 1.16084 1.29783 1.81000 1.18105 1.58626 0.87465 1.77079 1.02585 1.43288 1.28836 1.21200 0.92102 0.85872 0.87112 1.93847 1.09583 1.71187 1.90093 1.23389 0.84116 1.01977 0.90771 0.89446 0.90646 0.92846 0.72408 0.73678 0.73165 0.83853 0.89028 0.89148 0.88859 0.88722 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 672. 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 -0.16 -0.74 9.29 71.98 0.67 -0.07 16 2 C 0.17 0.71 2.42 44.99 0.11 0.82 16 3 H 0.09 0.82 7.37 -2.39 -0.02 0.80 16 4 N -0.68 2.24 5.08 -442.53 -2.25 -0.01 16 5 C 0.46 1.26 7.12 87.66 0.62 1.89 16 6 O -0.51 -8.52 12.13 -3.04 -0.04 -8.55 16 7 C 0.38 -1.51 5.47 71.24 0.39 -1.12 16 8 F -0.25 -8.80 16.66 44.97 0.75 -8.05 16 9 F -0.13 -3.06 13.71 44.97 0.62 -2.45 16 10 F -0.19 -3.91 15.87 44.97 0.71 -3.20 16 11 F -0.13 -3.36 13.71 44.97 0.62 -2.74 16 12 F -0.19 -3.62 15.88 44.97 0.71 -2.91 16 13 C -0.10 -0.76 3.50 -10.13 -0.04 -0.79 16 14 C 0.10 1.81 8.39 86.48 0.73 2.53 16 15 N -0.64 -19.42 3.61 -840.41 -3.03 -22.45 16 16 C 0.62 29.25 8.04 86.69 0.70 29.94 16 17 O -0.56 -32.37 16.45 13.46 0.22 -32.15 16 18 C -0.08 -4.13 6.68 41.98 0.28 -3.85 16 19 N -0.46 -18.49 9.33 -77.89 -0.73 -19.22 16 20 S 0.51 20.00 24.20 -56.49 -1.37 18.63 16 21 N -0.64 -36.20 12.18 -177.21 -2.16 -38.35 16 22 C 0.35 22.21 8.19 85.12 0.70 22.91 16 23 O -0.73 -55.70 17.64 -73.77 -1.30 -57.00 16 24 C 0.12 2.19 6.36 86.48 0.55 2.74 16 25 H 0.09 0.04 8.14 -2.39 -0.02 0.02 16 26 H 0.07 0.46 7.43 -2.39 -0.02 0.44 16 27 H 0.05 0.43 8.14 -2.39 -0.02 0.41 16 28 H 0.43 -5.74 8.60 -92.70 -0.80 -6.54 16 29 H 0.25 -3.88 7.65 -2.39 -0.02 -3.90 16 30 H 0.25 -4.30 7.65 -2.39 -0.02 -4.31 16 31 H 0.14 0.35 8.14 -2.39 -0.02 0.33 16 32 H 0.09 1.48 8.14 -2.39 -0.02 1.46 16 33 H 0.09 1.47 7.96 -2.39 -0.02 1.46 16 34 H 0.09 1.56 8.06 -2.39 -0.02 1.55 16 35 H 0.09 1.82 7.32 -2.39 -0.02 1.80 16 Total: -1.00 -126.37 336.48 -3.53 -129.91 By element: Atomic # 1 Polarization: -5.48 SS G_CDS: -1.00 Total: -6.48 kcal Atomic # 6 Polarization: 50.31 SS G_CDS: 4.70 Total: 55.01 kcal Atomic # 7 Polarization: -71.87 SS G_CDS: -8.16 Total: -80.03 kcal Atomic # 8 Polarization: -96.58 SS G_CDS: -1.12 Total: -97.70 kcal Atomic # 9 Polarization: -22.75 SS G_CDS: 3.41 Total: -19.34 kcal Atomic # 16 Polarization: 20.00 SS G_CDS: -1.37 Total: 18.63 kcal Total: -126.37 -3.53 -129.91 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. REAL300033680246.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 391.234 kcal (2) G-P(sol) polarization free energy of solvation -126.373 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 264.861 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.534 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -129.907 kcal (6) G-S(sol) free energy of system = (1) + (5) 261.327 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 29.96 seconds