Wall clock time and date at job start Wed Jan 15 2020 14:08:39 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 C 1.52997 * 109.47164 * 2 1 4 4 N 1.46494 * 109.47140 * 295.00115 * 3 2 1 5 5 C 1.34779 * 119.99805 * 180.02562 * 4 3 2 6 6 O 1.21281 * 120.00027 * 359.97438 * 5 4 3 7 7 C 1.50702 * 120.00010 * 179.97438 * 5 4 3 8 Xx 1.80999 * 109.47273 * 179.97438 * 7 5 4 9 8 F 7.87926 * 98.81576 * 339.21821 * 2 1 3 10 9 F 1.61001 * 89.99650 * 45.00397 * 8 7 5 11 10 F 1.60991 * 90.00179 * 225.00082 * 8 7 5 12 11 F 1.61005 * 89.99733 * 135.00219 * 8 7 5 13 12 F 1.60999 * 89.99979 * 315.00255 * 8 7 5 14 13 C 1.52999 * 109.46623 * 119.99900 * 2 1 3 15 14 N 1.46500 * 109.47177 * 65.00225 * 14 2 1 16 15 C 1.34778 * 120.00010 * 179.97438 * 15 14 2 17 16 O 1.21595 * 120.00019 * 359.97438 * 16 15 14 18 17 C 1.47512 * 119.99790 * 179.97438 * 16 15 14 19 18 N 1.31170 * 122.58401 * 0.28840 * 18 16 15 20 19 S 1.56189 * 108.94175 * 179.97438 * 19 18 16 21 20 N 1.69346 * 97.39636 * 0.02562 * 20 19 18 22 21 C 1.30919 * 106.30012 * 359.74768 * 21 20 19 23 22 O 1.35792 * 123.74180 * 180.02562 * 22 21 20 24 23 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 25 24 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 26 25 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 27 26 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 28 27 H 1.09006 * 109.47396 * 55.00290 * 3 2 1 29 28 H 1.09001 * 109.46992 * 174.99449 * 3 2 1 30 29 H 0.96995 * 120.00545 * 359.97438 * 4 3 2 31 30 H 1.08998 * 109.47412 * 299.99920 * 7 5 4 32 31 H 1.09000 * 109.46806 * 60.00055 * 7 5 4 33 32 H 1.09000 * 109.46738 * 184.99930 * 14 2 1 34 33 H 1.08994 * 109.47465 * 305.00017 * 14 2 1 35 34 H 0.97003 * 120.00376 * 359.97438 * 15 14 2 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 6 2.0401 1.4425 0.0000 4 7 1.6525 2.0974 -1.2517 5 6 1.9965 3.3813 -1.4751 6 8 2.6266 3.9944 -0.6396 7 6 1.5984 4.0549 -2.7630 8 9 2.7376 7.2796 -2.7626 9 9 3.6278 5.2572 -2.2118 10 9 0.7755 6.2656 -3.3142 11 9 2.7213 5.5777 -4.2757 12 9 1.6819 5.9451 -1.2503 13 6 2.0399 -0.7212 1.2493 14 7 1.6524 -2.1328 1.1906 15 6 1.9963 -2.9682 2.1908 16 8 2.6286 -2.5504 3.1416 17 6 1.6055 -4.3894 2.1319 18 7 0.9285 -4.8949 1.1285 19 16 0.6903 -6.4158 1.3927 20 7 1.4849 -6.5049 2.8855 21 6 1.9319 -5.3002 3.1363 22 8 2.6291 -4.9720 4.2543 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 0.0005 25 1 -0.3633 0.5138 0.8900 26 1 1.8934 -0.5138 -0.8900 27 1 1.6055 1.9816 0.8419 28 1 3.1264 1.4437 0.0897 29 1 1.1490 1.6070 -1.9201 30 1 2.0330 3.5156 -3.6047 31 1 0.5121 4.0540 -2.8528 32 1 3.1263 -0.6443 1.2952 33 1 1.6053 -0.2618 2.1370 34 1 1.1482 -2.4663 0.4319 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300032389208.mol2 35 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 14:08:39 Heat of formation + Delta-G solvation = 211.433985 kcal Electronic energy + Delta-G solvation = -30334.747496 eV Core-core repulsion = 24630.574000 eV Total energy + Delta-G solvation = -5704.173496 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 351.069 amu Computer time = 17.57 seconds Orbital eigenvalues (eV) -44.24327 -44.08337 -43.88307 -43.79937 -43.17963 -41.40574 -41.17714 -39.54330 -38.04665 -35.90711 -34.80441 -33.53247 -32.21042 -30.95111 -28.32582 -27.33800 -25.83901 -22.39221 -22.14569 -21.63071 -20.76567 -19.54132 -18.93012 -18.22378 -17.67621 -17.46490 -16.82640 -16.59590 -16.16574 -15.56674 -15.41304 -15.26719 -14.97698 -14.81245 -14.76950 -14.56348 -14.49450 -14.23929 -14.05313 -13.97541 -13.84792 -13.68007 -13.62790 -13.58330 -13.56127 -13.44136 -13.33250 -13.13002 -12.57931 -12.37364 -12.28346 -12.20561 -12.13325 -11.86004 -11.63179 -11.54530 -11.33272 -11.04992 -10.99434 -10.57150 -10.49242 -10.11403 -9.87801 -8.56066 -4.99661 -4.52850 -2.79428 -0.41446 0.77166 0.89067 1.12970 1.33304 1.58326 2.18372 2.50905 2.88591 3.11444 3.21274 3.64811 3.76181 3.83165 3.90555 4.15483 4.39015 4.47003 4.64114 4.68129 4.80362 4.83941 4.90644 4.99130 5.21281 5.39546 5.47568 5.94414 6.20932 6.59776 6.66245 7.10906 7.26959 Molecular weight = 351.07amu Principal moments of inertia in cm(-1) A = 0.029666 B = 0.001779 C = 0.001728 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 943.625603 B =15732.177428 C =16196.954818 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.156 4.156 2 C -0.094 4.094 3 C 0.132 3.868 4 N -0.677 5.677 5 C 0.461 3.539 6 O -0.514 6.514 7 C 0.379 3.621 8 F -0.245 7.245 9 F -0.132 7.132 10 F -0.187 7.187 11 F -0.187 7.187 12 F -0.132 7.132 13 C 0.119 3.881 14 N -0.697 5.697 15 C 0.600 3.400 16 O -0.558 6.558 17 C -0.085 4.085 18 N -0.466 5.466 19 S 0.516 5.484 20 N -0.645 5.645 21 C 0.353 3.647 22 O -0.734 6.734 23 H 0.098 0.902 24 H 0.056 0.944 25 H 0.051 0.949 26 H 0.118 0.882 27 H 0.075 0.925 28 H 0.075 0.925 29 H 0.435 0.565 30 H 0.252 0.748 31 H 0.252 0.748 32 H 0.062 0.938 33 H 0.059 0.941 34 H 0.417 0.583 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.608 13.144 -24.713 29.934 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 -0.213 4.213 2 C -0.113 4.113 3 C 0.008 3.992 4 N -0.333 5.333 5 C 0.245 3.755 6 O -0.391 6.391 7 C 0.336 3.664 8 F -0.245 7.245 9 F -0.131 7.131 10 F -0.186 7.186 11 F -0.186 7.186 12 F -0.131 7.131 13 C -0.005 4.005 14 N -0.352 5.352 15 C 0.382 3.618 16 O -0.434 6.434 17 C -0.274 4.274 18 N -0.315 5.315 19 S 0.555 5.445 20 N -0.519 5.519 21 C 0.137 3.863 22 O -0.646 6.646 23 H 0.117 0.883 24 H 0.075 0.925 25 H 0.070 0.930 26 H 0.136 0.864 27 H 0.093 0.907 28 H 0.093 0.907 29 H 0.276 0.724 30 H 0.268 0.732 31 H 0.269 0.731 32 H 0.080 0.920 33 H 0.078 0.922 34 H 0.255 0.745 Dipole moment (debyes) X Y Z Total from point charges -10.345 12.555 -23.961 28.961 hybrid contribution 0.951 1.369 1.020 1.954 sum -9.394 13.924 -22.941 28.433 Atomic orbital electron populations 1.21993 0.92536 1.03007 1.03743 1.21453 0.98035 0.93746 0.98075 1.21367 1.00968 0.91485 0.85356 1.45416 1.56865 1.09081 1.21965 1.20745 0.82056 0.83691 0.89041 1.91090 1.38518 1.63486 1.45986 1.32582 1.02976 0.29810 1.01036 1.99999 1.89705 1.96379 1.38373 1.99921 1.85238 1.80654 1.47283 1.99917 1.66882 1.97964 1.53852 1.99918 1.93606 1.97131 1.27944 1.99921 1.97999 1.85473 1.29704 1.21420 1.00206 0.79444 0.99381 1.45492 1.57731 1.09173 1.22769 1.16959 0.78930 0.83244 0.82695 1.90795 1.40940 1.76631 1.35051 1.22550 1.10286 0.99240 0.95286 1.71915 1.15857 1.16232 1.27538 1.80977 1.47985 1.01334 1.14160 1.77078 1.32862 1.24885 1.17061 1.21208 0.87474 0.86186 0.91448 1.93853 1.54981 1.85819 1.29976 0.88323 0.92504 0.92964 0.86396 0.90669 0.90699 0.72388 0.73216 0.73143 0.91979 0.92243 0.74453 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 431. 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 -0.68 8.94 71.98 0.64 -0.03 16 2 C -0.09 -0.60 2.46 -10.79 -0.03 -0.62 16 3 C 0.13 0.74 5.06 86.38 0.44 1.18 16 4 N -0.68 2.18 5.28 -463.06 -2.45 -0.27 16 5 C 0.46 1.43 7.15 87.66 0.63 2.06 16 6 O -0.51 -9.45 12.46 -3.03 -0.04 -9.49 16 7 C 0.38 -1.77 5.47 71.24 0.39 -1.39 16 8 F -0.24 -8.70 16.66 44.97 0.75 -7.95 16 9 F -0.13 -3.36 13.71 44.97 0.62 -2.74 16 10 F -0.19 -3.54 15.87 44.97 0.71 -2.83 16 11 F -0.19 -3.56 15.88 44.97 0.71 -2.85 16 12 F -0.13 -3.34 13.71 44.97 0.62 -2.72 16 13 C 0.12 2.43 5.06 86.38 0.44 2.86 16 14 N -0.70 -19.73 5.28 -466.30 -2.46 -22.19 16 15 C 0.60 27.20 7.81 86.69 0.68 27.88 16 16 O -0.56 -31.10 15.72 13.47 0.21 -30.89 16 17 C -0.08 -4.22 6.69 41.98 0.28 -3.94 16 18 N -0.47 -18.35 10.83 -77.90 -0.84 -19.19 16 19 S 0.52 19.86 24.20 -56.49 -1.37 18.50 16 20 N -0.65 -35.75 12.18 -177.21 -2.16 -37.91 16 21 C 0.35 21.88 8.19 85.12 0.70 22.57 16 22 O -0.73 -55.11 17.64 -73.73 -1.30 -56.41 16 23 H 0.10 -0.42 7.18 -2.39 -0.02 -0.44 16 24 H 0.06 0.44 7.18 -2.39 -0.02 0.43 16 25 H 0.05 0.41 8.14 -2.39 -0.02 0.39 16 26 H 0.12 0.20 8.14 -2.39 -0.02 0.18 16 27 H 0.07 0.68 8.14 -2.38 -0.02 0.66 16 28 H 0.07 0.69 8.14 -2.39 -0.02 0.67 16 29 H 0.43 -5.96 7.66 -92.71 -0.71 -6.67 16 30 H 0.25 -4.39 7.65 -2.39 -0.02 -4.41 16 31 H 0.25 -4.45 7.65 -2.39 -0.02 -4.47 16 32 H 0.06 1.42 8.14 -2.39 -0.02 1.40 16 33 H 0.06 1.39 8.14 -2.39 -0.02 1.37 16 34 H 0.42 9.25 7.14 -92.71 -0.66 8.59 16 Total: -1.00 -124.28 329.56 -4.39 -128.67 By element: Atomic # 1 Polarization: -0.73 SS G_CDS: -1.56 Total: -2.29 kcal Atomic # 6 Polarization: 46.41 SS G_CDS: 4.16 Total: 50.57 kcal Atomic # 7 Polarization: -71.66 SS G_CDS: -7.91 Total: -79.56 kcal Atomic # 8 Polarization: -95.66 SS G_CDS: -1.13 Total: -96.79 kcal Atomic # 9 Polarization: -22.50 SS G_CDS: 3.41 Total: -19.09 kcal Atomic # 16 Polarization: 19.86 SS G_CDS: -1.37 Total: 18.50 kcal Total: -124.28 -4.39 -128.67 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. REAL300032389208.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 340.104 kcal (2) G-P(sol) polarization free energy of solvation -124.280 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 215.824 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.390 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -128.670 kcal (6) G-S(sol) free energy of system = (1) + (5) 211.434 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.57 seconds