Wall clock time and date at job start Mon Jan 13 2020 18:51:39 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 C 1.52999 * 109.46623 * 119.99900 * 2 1 3 5 5 N 1.46496 * 109.47487 * 299.99762 * 4 2 1 6 6 S 1.65603 * 120.00029 * 165.00068 * 5 4 2 7 7 O 1.42100 * 106.40218 * 178.53988 * 6 5 4 8 8 O 1.42098 * 106.40402 * 311.46308 * 6 5 4 9 9 C 1.76198 * 107.21808 * 65.00385 * 6 5 4 10 10 C 1.38237 * 120.00136 * 270.27325 * 9 6 5 11 11 C 1.38226 * 120.00264 * 179.97438 * 10 9 6 12 12 C 1.38230 * 120.00319 * 359.97438 * 11 10 9 13 Xx 1.81002 * 120.00505 * 179.97438 * 12 11 10 14 13 F 9.79244 * 142.63246 * 107.35905 * 2 1 3 15 14 F 1.61000 * 90.00112 * 134.99536 * 13 12 11 16 15 F 1.61000 * 89.99803 * 315.00031 * 13 12 11 17 16 F 1.60991 * 89.99884 * 224.99940 * 13 12 11 18 17 F 1.61003 * 89.99686 * 44.99899 * 13 12 11 19 18 C 1.38243 * 119.99792 * 359.95279 * 12 11 10 20 19 C 1.38228 * 119.99639 * 359.86442 * 19 12 11 21 20 C 1.52997 * 109.47127 * 239.99836 * 2 1 3 22 21 C 1.50699 * 109.47078 * 60.00337 * 21 2 1 23 22 O 1.21929 * 120.00099 * 0.02562 * 22 21 2 24 23 O 1.21922 * 120.00272 * 180.02562 * 22 21 2 25 24 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 26 25 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 27 26 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 28 27 H 1.09000 * 109.47140 * 60.00051 * 3 2 1 29 28 H 1.09001 * 109.47230 * 179.97438 * 3 2 1 30 29 H 1.09001 * 109.47375 * 300.00034 * 3 2 1 31 30 H 1.09001 * 109.47362 * 60.00551 * 4 2 1 32 31 H 1.09002 * 109.46716 * 179.97438 * 4 2 1 33 32 H 0.97000 * 120.00155 * 345.00389 * 5 4 2 34 33 H 1.08008 * 119.99733 * 359.97438 * 10 9 6 35 34 H 1.08007 * 120.00218 * 179.97438 * 11 10 9 36 35 H 1.08001 * 119.99910 * 180.02562 * 19 12 11 37 36 H 1.08009 * 119.99896 * 180.02562 * 20 19 12 38 37 H 1.09002 * 109.47153 * 180.02562 * 21 2 1 39 38 H 1.08996 * 109.46952 * 300.00302 * 21 2 1 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 6 2.0399 -0.7212 1.2493 5 7 1.5516 -0.0306 2.4454 6 16 1.6255 -0.7782 3.9213 7 8 1.1155 0.1510 4.8677 8 8 1.0838 -2.0792 3.7397 9 6 3.3300 -0.9987 4.3095 10 6 3.9850 -2.1509 3.9166 11 6 5.3222 -2.3237 4.2206 12 6 6.0049 -1.3441 4.9172 13 9 9.3127 -1.7732 5.6726 14 9 8.0573 -0.0590 4.8510 15 9 7.4544 -3.0823 5.7808 16 9 7.4809 -1.0546 6.8159 17 9 8.0307 -2.0868 3.8159 18 6 5.3504 -0.1912 5.3088 19 6 4.0140 -0.0168 5.0014 20 6 2.0401 -0.7213 -1.2492 21 6 1.5378 -0.0109 -2.4797 22 8 0.8372 0.9808 -2.3678 23 8 1.8319 -0.4276 -3.5870 24 1 -0.3633 0.5139 -0.8900 25 1 -0.3633 -1.0276 0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.6767 1.9563 0.8900 28 1 3.1301 1.4425 0.0005 29 1 1.6767 1.9563 -0.8900 30 1 1.6767 -1.7489 1.2493 31 1 3.1300 -0.7217 1.2491 32 1 1.1850 0.8645 2.3730 33 1 3.4517 -2.9162 3.3719 34 1 5.8339 -3.2241 3.9140 35 1 5.8838 0.5744 5.8527 36 1 3.5027 0.8842 5.3071 37 1 3.1301 -0.7217 -1.2490 38 1 1.6767 -1.7489 -1.2492 RHF calculation, no. of doubly occupied orbitals= 67 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008011698.mol2 39 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 18:51:39 Heat of formation + Delta-G solvation = 163.810674 kcal Electronic energy + Delta-G solvation = -33905.259370 eV Core-core repulsion = 28076.616313 eV Total energy + Delta-G solvation = -5828.643057 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 9.07 seconds Orbital eigenvalues (eV) -44.68955 -44.46836 -43.92205 -43.82409 -43.64093 -41.16066 -40.28465 -38.52734 -38.05923 -37.08525 -34.92623 -33.82301 -33.12089 -32.85972 -28.60137 -27.94148 -26.79268 -24.71908 -24.49276 -20.92011 -20.80935 -19.62811 -19.28617 -18.43452 -17.62368 -17.04499 -16.56822 -16.44313 -16.24370 -16.02440 -15.70183 -15.51264 -15.47414 -15.37326 -15.25403 -15.22823 -14.93852 -14.67328 -14.47347 -14.37256 -14.33575 -14.11148 -13.95819 -13.88418 -13.68834 -13.57914 -13.49517 -13.37402 -13.29968 -13.23750 -13.07851 -13.02371 -12.60468 -12.55186 -12.50118 -12.23751 -12.18770 -11.72717 -11.51776 -11.44600 -11.40524 -11.19146 -10.96984 -10.47074 -10.03036 -9.92412 -9.26048 -5.34457 -4.92504 -3.30969 -1.37611 -0.83394 -0.65723 1.36438 1.90110 2.48592 2.56237 2.75002 2.83635 3.21340 3.36747 3.54629 3.79872 3.81601 3.93726 4.04842 4.09336 4.11126 4.27645 4.36355 4.45157 4.66402 4.72307 4.74333 4.75987 4.94156 5.02208 5.02566 5.06985 5.32955 5.34087 5.42065 5.81735 5.93293 6.02607 8.24697 8.52865 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.012224 B = 0.003034 C = 0.002661 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2289.998010 B = 9227.858636 C =10521.301159 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.150 4.150 2 C -0.042 4.042 3 C -0.148 4.148 4 C 0.121 3.879 5 N -1.100 6.100 6 S 2.725 3.275 7 O -0.959 6.959 8 O -0.960 6.960 9 C -0.672 4.672 10 C 0.050 3.950 11 C -0.131 4.131 12 C 0.402 3.598 13 F -0.061 7.061 14 F -0.115 7.115 15 F -0.206 7.206 16 F -0.252 7.252 17 F -0.221 7.221 18 C -0.129 4.129 19 C 0.058 3.942 20 C -0.162 4.162 21 C 0.466 3.534 22 O -0.704 6.704 23 O -0.764 6.764 24 H 0.049 0.951 25 H 0.045 0.955 26 H 0.070 0.930 27 H 0.074 0.926 28 H 0.052 0.948 29 H 0.048 0.952 30 H 0.094 0.906 31 H 0.096 0.904 32 H 0.429 0.571 33 H 0.220 0.780 34 H 0.199 0.801 35 H 0.203 0.797 36 H 0.226 0.774 37 H 0.077 0.923 38 H 0.074 0.926 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.853 -2.093 23.421 23.828 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 -0.207 4.207 2 C -0.043 4.043 3 C -0.205 4.205 4 C -0.005 4.005 5 N -0.864 5.864 6 S 2.810 3.190 7 O -0.949 6.949 8 O -0.950 6.950 9 C -0.755 4.755 10 C 0.032 3.968 11 C -0.149 4.149 12 C 0.396 3.604 13 F -0.061 7.061 14 F -0.114 7.114 15 F -0.205 7.205 16 F -0.250 7.250 17 F -0.219 7.219 18 C -0.147 4.147 19 C 0.040 3.960 20 C -0.202 4.202 21 C 0.307 3.693 22 O -0.621 6.621 23 O -0.685 6.685 24 H 0.068 0.932 25 H 0.064 0.936 26 H 0.088 0.912 27 H 0.093 0.907 28 H 0.071 0.929 29 H 0.067 0.933 30 H 0.113 0.887 31 H 0.114 0.886 32 H 0.268 0.732 33 H 0.237 0.763 34 H 0.216 0.784 35 H 0.220 0.780 36 H 0.243 0.757 37 H 0.096 0.904 38 H 0.092 0.908 Dipole moment (debyes) X Y Z Total from point charges 3.083 -2.332 23.639 23.953 hybrid contribution 2.333 0.043 -0.220 2.344 sum 5.416 -2.288 23.419 24.146 Atomic orbital electron populations 1.22029 0.95124 1.01118 1.02471 1.20252 0.96031 0.95915 0.92149 1.22013 1.00092 0.95790 1.02634 1.21583 0.99938 0.96363 0.82572 1.55327 1.77911 1.31381 1.21791 1.01280 0.72619 0.73161 0.71976 1.93628 1.77221 1.63746 1.60316 1.93630 1.75041 1.40571 1.85715 1.31926 1.29098 1.02725 1.11732 1.21669 0.86766 0.96316 0.92095 1.22211 0.92196 1.01721 0.98777 1.27807 0.36084 0.97234 0.99245 1.99965 1.18811 1.88041 1.99275 1.99949 1.96550 1.87008 1.27934 1.99913 1.42474 1.78820 1.99279 1.99928 1.81701 1.90841 1.52562 1.99932 1.96563 1.38494 1.86923 1.22299 0.92687 0.96834 1.02864 1.21669 0.86193 0.99219 0.88954 1.22300 1.01405 1.00296 0.96213 1.19304 0.79021 0.83090 0.87928 1.90450 1.47617 1.33652 1.90403 1.90595 1.69758 1.74916 1.33214 0.93181 0.93629 0.91151 0.90703 0.92903 0.93331 0.88739 0.88615 0.73188 0.76334 0.78419 0.77995 0.75743 0.90449 0.90786 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 175. 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 -0.15 -5.06 8.01 71.98 0.58 -4.49 16 2 C -0.04 -1.29 0.53 -52.18 -0.03 -1.32 16 3 C -0.15 -4.62 8.00 71.98 0.58 -4.04 16 4 C 0.12 2.13 5.11 86.38 0.44 2.57 16 5 N -1.10 -13.88 5.33 -187.50 -1.00 -14.88 16 6 S 2.72 29.15 5.74 -56.49 -0.32 28.82 16 7 O -0.96 -13.89 17.28 -128.00 -2.21 -16.11 16 8 O -0.96 -15.71 16.76 -128.00 -2.15 -17.86 16 9 C -0.67 -3.83 5.95 22.27 0.13 -3.70 16 10 C 0.05 0.24 9.52 22.27 0.21 0.45 16 11 C -0.13 -1.17 8.62 22.27 0.19 -0.98 16 12 C 0.40 5.62 4.82 22.27 0.11 5.73 16 13 F -0.06 -2.02 16.66 44.97 0.75 -1.27 16 14 F -0.12 -2.94 15.31 44.97 0.69 -2.25 16 15 F -0.21 -5.83 15.31 44.97 0.69 -5.14 16 16 F -0.25 -6.97 15.31 44.97 0.69 -6.28 16 17 F -0.22 -6.22 15.31 44.97 0.69 -5.53 16 18 C -0.13 -0.96 8.62 22.27 0.19 -0.76 16 19 C 0.06 0.19 9.52 22.27 0.21 0.40 16 20 C -0.16 -6.71 4.85 29.85 0.14 -6.56 16 21 C 0.47 28.05 7.46 71.24 0.53 28.59 16 22 O -0.70 -44.38 12.24 19.03 0.23 -44.15 16 23 O -0.76 -53.76 18.00 19.05 0.34 -53.42 16 24 H 0.05 2.24 5.50 -2.39 -0.01 2.22 16 25 H 0.04 1.44 8.14 -2.39 -0.02 1.42 16 26 H 0.07 1.83 7.20 -2.39 -0.02 1.81 16 27 H 0.07 1.68 6.60 -2.39 -0.02 1.66 16 28 H 0.05 1.46 8.14 -2.39 -0.02 1.44 16 29 H 0.05 2.09 5.50 -2.39 -0.01 2.08 16 30 H 0.09 1.48 7.75 -2.39 -0.02 1.46 16 31 H 0.10 1.12 8.14 -2.39 -0.02 1.10 16 32 H 0.43 4.98 6.47 -96.75 -0.63 4.35 16 33 H 0.22 -0.04 7.62 -2.91 -0.02 -0.06 16 34 H 0.20 1.54 7.40 -2.91 -0.02 1.51 16 35 H 0.20 1.02 7.40 -2.91 -0.02 1.00 16 36 H 0.23 -0.66 7.62 -2.91 -0.02 -0.69 16 37 H 0.08 2.90 8.14 -2.39 -0.02 2.88 16 38 H 0.07 2.84 8.14 -2.39 -0.02 2.82 16 Total: -1.00 -97.95 344.05 0.80 -97.15 By element: Atomic # 1 Polarization: 25.90 SS G_CDS: -0.89 Total: 25.01 kcal Atomic # 6 Polarization: 12.60 SS G_CDS: 3.29 Total: 15.89 kcal Atomic # 7 Polarization: -13.88 SS G_CDS: -1.00 Total: -14.88 kcal Atomic # 8 Polarization: -127.75 SS G_CDS: -3.78 Total: -131.53 kcal Atomic # 9 Polarization: -23.97 SS G_CDS: 3.50 Total: -20.47 kcal Atomic # 16 Polarization: 29.15 SS G_CDS: -0.32 Total: 28.82 kcal Total: -97.95 0.80 -97.15 kcal The number of atoms in the molecule is 38 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. REAL300008011698.mol2 39 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 260.961 kcal (2) G-P(sol) polarization free energy of solvation -97.951 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 163.010 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.801 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -97.151 kcal (6) G-S(sol) free energy of system = (1) + (5) 163.811 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.07 seconds