Wall clock time and date at job start Mon Jan 13 2020 22:21:14 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 N 1.46500 * 109.46998 * 2 1 4 4 C 1.46503 * 120.00173 * 84.99744 * 3 2 1 5 5 C 1.50698 * 109.46677 * 85.00071 * 4 3 2 6 6 O 1.21920 * 120.00479 * 0.02562 * 5 4 3 7 7 O 1.21927 * 119.99284 * 180.02562 * 5 4 3 8 8 S 1.65597 * 120.00032 * 265.00099 * 3 2 1 9 9 O 1.42104 * 106.40474 * 203.53866 * 8 3 2 10 10 O 1.42097 * 106.40414 * 336.45916 * 8 3 2 11 11 C 1.76207 * 107.22048 * 89.99790 * 8 3 2 12 12 C 1.38211 * 119.99776 * 270.27286 * 11 8 3 13 13 C 1.38263 * 119.99766 * 179.97438 * 12 11 8 14 14 C 1.38220 * 119.99842 * 359.97438 * 13 12 11 15 15 C 1.38259 * 120.00059 * 359.97399 * 14 13 12 16 Xx 1.80996 * 119.99886 * 179.97438 * 15 14 13 17 16 F 8.59331 * 71.94263 * 351.20223 * 2 1 3 18 17 F 1.60998 * 90.00059 * 315.00428 * 16 15 14 19 18 F 1.61008 * 89.99757 * 134.99941 * 16 15 14 20 19 F 1.61008 * 90.00150 * 45.00178 * 16 15 14 21 20 F 1.60997 * 90.00005 * 224.99921 * 16 15 14 22 21 C 1.38212 * 119.99725 * 359.81547 * 15 14 13 23 22 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 24 23 H 1.08993 * 109.46955 * 300.00226 * 1 2 3 25 24 H 1.09000 * 109.47050 * 60.00054 * 1 2 3 26 25 H 1.09000 * 109.47050 * 119.99945 * 2 1 3 27 26 H 1.09001 * 109.46801 * 240.00058 * 2 1 3 28 27 H 1.08997 * 109.47379 * 205.00291 * 4 3 2 29 28 H 1.09003 * 109.46997 * 325.00062 * 4 3 2 30 29 H 1.07994 * 120.00379 * 359.97438 * 12 11 8 31 30 H 1.07997 * 120.00105 * 179.97438 * 13 12 11 32 31 H 1.07998 * 119.99926 * 179.97438 * 14 13 12 33 32 H 1.08008 * 119.99609 * 179.97438 * 22 15 14 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 7 2.0184 1.3812 0.0000 4 6 2.1582 2.1088 1.2639 5 6 3.4948 1.7889 1.8823 6 8 4.2597 1.0245 1.3193 7 8 3.8110 2.2946 2.9457 8 16 2.4122 2.1202 -1.4286 9 8 3.3284 3.1571 -1.1049 10 8 2.7096 1.0800 -2.3499 11 6 0.9554 2.9118 -2.0254 12 6 0.0850 2.2257 -2.8511 13 6 -1.0584 2.8466 -3.3189 14 6 -1.3310 4.1534 -2.9604 15 6 -0.4608 4.8394 -2.1335 16 9 -1.1336 8.0739 -1.2496 17 9 -1.2003 6.8893 -3.1914 18 9 -0.4349 6.2121 -0.1378 19 9 -2.3489 6.1507 -1.3695 20 9 0.7138 6.9508 -1.9597 21 6 0.6799 4.2171 -1.6624 22 1 -0.3633 -1.0277 -0.0005 23 1 -0.3633 0.5138 0.8899 24 1 -0.3633 0.5138 -0.8900 25 1 1.8934 -0.5138 0.8900 26 1 1.8933 -0.5138 -0.8900 27 1 2.0921 3.1803 1.0756 28 1 1.3617 1.8098 1.9453 29 1 0.2978 1.2045 -3.1308 30 1 -1.7384 2.3107 -3.9644 31 1 -2.2239 4.6386 -3.3261 32 1 1.3599 4.7532 -1.0168 RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300007725752.mol2 33 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 22:21:14 Heat of formation + Delta-G solvation = 171.240197 kcal Electronic energy + Delta-G solvation = -30822.987742 eV Core-core repulsion = 25305.742091 eV Total energy + Delta-G solvation = -5517.245651 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 336.051 amu Computer time = 23.98 seconds Orbital eigenvalues (eV) -44.44459 -44.29568 -44.24596 -44.14645 -43.62193 -41.19675 -39.82773 -38.67742 -37.26559 -37.17246 -34.84284 -33.33508 -32.70030 -31.68625 -27.83561 -25.20802 -24.18891 -23.61422 -20.91061 -20.06668 -19.16776 -18.71273 -17.80808 -17.71212 -17.02414 -16.51550 -15.96634 -15.84451 -15.73349 -15.51122 -15.35627 -15.12727 -15.07217 -14.82566 -14.71601 -14.42738 -14.31237 -14.21849 -14.12445 -14.06260 -13.96182 -13.85698 -13.75204 -13.68545 -13.66990 -13.52099 -13.36330 -13.34006 -12.93574 -12.50456 -12.36902 -12.27180 -12.01056 -11.82025 -11.44593 -11.37148 -11.01530 -10.82730 -10.36818 -10.25473 -9.27602 -5.31557 -4.85376 -3.38069 -1.28111 -0.99020 -0.88534 1.39568 1.80804 2.39314 2.52105 2.63636 2.97609 3.09355 3.17750 3.33955 3.51517 3.72097 3.97174 4.09803 4.18208 4.33465 4.40085 4.44625 4.47900 4.53798 4.66207 4.73552 4.88512 5.05719 5.27781 5.44476 5.55670 8.01708 8.30372 Molecular weight = 336.05amu Principal moments of inertia in cm(-1) A = 0.014803 B = 0.005097 C = 0.004488 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1891.113257 B = 5492.017067 C = 6237.084358 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.167 4.167 2 C 0.101 3.899 3 N -0.965 5.965 4 C 0.079 3.921 5 C 0.455 3.545 6 O -0.718 6.718 7 O -0.747 6.747 8 S 2.690 3.310 9 O -0.987 6.987 10 O -0.944 6.944 11 C -0.623 4.623 12 C 0.007 3.993 13 C -0.027 4.027 14 C -0.046 4.046 15 C 0.316 3.684 16 F -0.207 7.207 17 F -0.153 7.153 18 F -0.168 7.168 19 F -0.146 7.146 20 F -0.175 7.175 21 C -0.036 4.036 22 H 0.097 0.903 23 H 0.057 0.943 24 H 0.079 0.921 25 H 0.063 0.937 26 H 0.102 0.898 27 H 0.088 0.912 28 H 0.115 0.885 29 H 0.221 0.779 30 H 0.260 0.740 31 H 0.216 0.784 32 H 0.164 0.836 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -20.999 -6.114 -18.705 28.779 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 -0.226 4.226 2 C -0.023 4.023 3 N -0.805 5.805 4 C -0.049 4.049 5 C 0.293 3.707 6 O -0.635 6.635 7 O -0.666 6.666 8 S 2.779 3.221 9 O -0.977 6.977 10 O -0.934 6.934 11 C -0.708 4.708 12 C -0.011 4.011 13 C -0.044 4.044 14 C -0.063 4.063 15 C 0.310 3.690 16 F -0.207 7.207 17 F -0.151 7.151 18 F -0.166 7.166 19 F -0.144 7.144 20 F -0.173 7.173 21 C -0.055 4.055 22 H 0.115 0.885 23 H 0.076 0.924 24 H 0.098 0.902 25 H 0.081 0.919 26 H 0.120 0.880 27 H 0.107 0.893 28 H 0.133 0.867 29 H 0.237 0.763 30 H 0.276 0.724 31 H 0.233 0.767 32 H 0.181 0.819 Dipole moment (debyes) X Y Z Total from point charges -19.814 -6.248 -18.926 28.104 hybrid contribution -0.161 2.303 1.215 2.608 sum -19.976 -3.945 -17.711 26.987 Atomic orbital electron populations 1.22298 0.92373 1.04585 1.03317 1.21668 0.96370 0.79755 1.04531 1.56847 1.81679 1.22997 1.18957 1.22020 1.00349 0.96399 0.86124 1.19715 0.87885 0.79673 0.83449 1.90568 1.57405 1.45979 1.69548 1.90625 1.81590 1.63321 1.31079 1.02053 0.73991 0.73146 0.72865 1.93593 1.60479 1.59727 1.83933 1.93553 1.82319 1.55268 1.62308 1.31605 1.25214 0.99295 1.14702 1.22324 0.89571 1.02794 0.86404 1.22573 0.97433 0.86169 0.98250 1.22845 1.00421 0.92053 0.90979 1.27594 0.98452 0.39660 1.03333 1.99999 1.42340 1.99876 1.78480 1.99915 1.67635 1.96743 1.50822 1.99925 1.59166 1.92570 1.64961 1.99916 1.33427 1.92129 1.88944 1.99924 1.25528 1.96531 1.95334 1.21165 0.94787 0.91595 0.97938 0.88478 0.92410 0.90181 0.91877 0.88009 0.89348 0.86677 0.76287 0.72433 0.76744 0.81894 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 662. 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 -0.17 -2.41 10.24 71.98 0.74 -1.67 16 2 C 0.10 2.70 6.39 86.38 0.55 3.25 16 3 N -0.97 -33.82 2.27 -519.83 -1.18 -35.01 16 4 C 0.08 3.51 5.91 85.63 0.51 4.01 16 5 C 0.45 29.17 8.12 71.24 0.58 29.75 16 6 O -0.72 -49.80 17.32 19.05 0.33 -49.47 16 7 O -0.75 -54.34 18.00 19.03 0.34 -54.00 16 8 S 2.69 86.81 5.64 -56.49 -0.32 86.49 16 9 O -0.99 -43.78 16.25 -128.00 -2.08 -45.86 16 10 O -0.94 -29.34 15.84 -128.00 -2.03 -31.37 16 11 C -0.62 -11.45 5.97 22.27 0.13 -11.32 16 12 C 0.01 0.04 8.40 22.27 0.19 0.22 16 13 C -0.03 0.07 10.05 22.27 0.22 0.29 16 14 C -0.05 -0.29 8.62 22.27 0.19 -0.09 16 15 C 0.32 6.29 4.82 22.27 0.11 6.40 16 16 F -0.21 -8.84 16.66 44.97 0.75 -8.09 16 17 F -0.15 -4.57 15.31 44.97 0.69 -3.88 16 18 F -0.17 -6.36 15.31 44.97 0.69 -5.68 16 19 F -0.15 -4.31 15.32 44.97 0.69 -3.63 16 20 F -0.17 -6.69 15.31 44.97 0.69 -6.00 16 21 C -0.04 -0.82 8.10 22.27 0.18 -0.64 16 22 H 0.10 0.93 8.14 -2.39 -0.02 0.91 16 23 H 0.06 0.94 8.14 -2.39 -0.02 0.92 16 24 H 0.08 0.58 6.98 -2.39 -0.02 0.56 16 25 H 0.06 2.05 8.11 -2.39 -0.02 2.03 16 26 H 0.10 2.42 6.91 -2.39 -0.02 2.41 16 27 H 0.09 3.73 7.61 -2.39 -0.02 3.71 16 28 H 0.12 4.30 8.11 -2.39 -0.02 4.28 16 29 H 0.22 -0.33 7.62 -2.91 -0.02 -0.35 16 30 H 0.26 -3.96 8.06 -2.91 -0.02 -3.98 16 31 H 0.22 0.29 7.40 -2.91 -0.02 0.27 16 32 H 0.16 4.77 6.96 -2.91 -0.02 4.75 16 Total: -1.00 -112.53 313.90 1.75 -110.79 By element: Atomic # 1 Polarization: 15.72 SS G_CDS: -0.22 Total: 15.51 kcal Atomic # 6 Polarization: 26.80 SS G_CDS: 3.40 Total: 30.19 kcal Atomic # 7 Polarization: -33.82 SS G_CDS: -1.18 Total: -35.01 kcal Atomic # 8 Polarization: -177.26 SS G_CDS: -3.44 Total: -180.70 kcal Atomic # 9 Polarization: -30.78 SS G_CDS: 3.50 Total: -27.28 kcal Atomic # 16 Polarization: 86.81 SS G_CDS: -0.32 Total: 86.49 kcal Total: -112.53 1.75 -110.79 kcal The number of atoms in the molecule is 32 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. REAL300007725752.mol2 33 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 282.025 kcal (2) G-P(sol) polarization free energy of solvation -112.532 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 169.493 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.747 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -110.785 kcal (6) G-S(sol) free energy of system = (1) + (5) 171.240 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 23.99 seconds