Wall clock time and date at job start Thu Jan 16 2020 19:38:54 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 S 1.65600 * 125.65305 * 204.16703 * 5 4 2 7 7 O 1.42094 * 106.40363 * 203.53951 * 6 5 4 8 8 O 1.42107 * 106.40140 * 336.45686 * 6 5 4 9 9 C 1.76198 * 107.22194 * 89.99459 * 6 5 4 10 10 C 1.38232 * 119.99890 * 270.27971 * 9 6 5 11 11 C 1.38246 * 119.99663 * 179.97438 * 10 9 6 12 12 C 1.38229 * 119.99827 * 359.97438 * 11 10 9 13 Xx 1.81002 * 119.99580 * 179.97438 * 12 11 10 14 13 F 9.36831 * 140.74630 * 328.25055 * 2 1 3 15 14 F 1.61000 * 89.99850 * 135.00513 * 13 12 11 16 15 F 1.61000 * 90.00331 * 315.00207 * 13 12 11 17 16 F 1.61005 * 90.00111 * 225.00276 * 13 12 11 18 17 F 1.60997 * 90.00164 * 45.00600 * 13 12 11 19 18 C 1.38232 * 120.00357 * 359.96031 * 12 11 10 20 19 C 1.38232 * 120.00031 * 359.85293 * 19 12 11 21 20 C 1.47025 * 108.70228 * 24.12909 * 5 4 2 22 21 C 1.54369 * 107.28698 * 358.90583 * 21 5 4 23 22 H 1.09004 * 110.72026 * 96.17371 * 22 21 5 24 23 C 1.50697 * 110.72076 * 219.26599 * 22 21 5 25 24 O 1.21920 * 120.00131 * 358.54829 * 24 22 21 26 25 O 1.21925 * 120.00062 * 178.54873 * 24 22 21 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 1.07997 * 120.00244 * 359.97185 * 10 9 6 33 32 H 1.07996 * 119.99432 * 179.97438 * 11 10 9 34 33 H 1.08002 * 120.00373 * 180.02562 * 19 12 11 35 34 H 1.08001 * 119.99962 * 180.02562 * 20 19 12 36 35 H 1.08993 * 109.88465 * 118.36016 * 21 5 4 37 36 H 1.09007 * 109.88190 * 239.52551 * 21 5 4 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 16 4.6815 -1.6322 -1.7824 7 8 5.5399 -2.4896 -1.0426 8 8 4.0982 -2.0002 -3.0248 9 6 5.5912 -0.1526 -2.0788 10 6 5.2538 0.6651 -3.1410 11 6 5.9672 1.8263 -3.3732 12 6 7.0175 2.1698 -2.5429 13 9 8.7844 5.0408 -3.1193 14 9 7.8935 4.0402 -1.2770 15 9 8.0105 3.3393 -4.4176 16 9 9.3296 2.8889 -2.6173 17 9 6.5744 4.4907 -3.0773 18 6 7.3540 1.3528 -1.4798 19 6 6.6383 0.1937 -1.2453 20 6 3.4675 -1.2745 0.6955 21 6 2.0862 -0.8075 1.2025 22 1 1.4464 -1.6624 1.4211 23 6 2.2335 0.0704 2.4185 24 8 3.3403 0.2952 2.8777 25 8 1.2457 0.5559 2.9431 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 4.4329 0.3968 -3.7896 32 1 5.7038 2.4648 -4.2034 33 1 8.1744 1.6215 -0.8308 34 1 6.9009 -0.4444 -0.4145 35 1 3.6650 -2.2898 1.0391 36 1 4.2427 -0.6002 1.0596 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300017157807.mol2 37 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 19:38:54 Heat of formation + Delta-G solvation = 211.699370 kcal Electronic energy + Delta-G solvation = -33767.680997 eV Core-core repulsion = 27968.426028 eV Total energy + Delta-G solvation = -5799.254969 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 11.08 seconds Orbital eigenvalues (eV) -44.21662 -41.67214 -40.64814 -40.47142 -40.15903 -40.14505 -40.07586 -40.02468 -39.29943 -38.54831 -37.13422 -34.32705 -32.55135 -32.19648 -32.14091 -27.45895 -25.89456 -24.07665 -23.90264 -22.98499 -22.21346 -20.58108 -19.90597 -19.41051 -19.12577 -19.06097 -18.34862 -17.41667 -16.62209 -16.27965 -16.01879 -15.73684 -15.58715 -15.11037 -14.90090 -14.78052 -14.49898 -14.41474 -14.28975 -13.81886 -13.52069 -13.35165 -13.31479 -13.24891 -12.85241 -12.68591 -12.65490 -12.33642 -12.28223 -12.16543 -12.11237 -11.34672 -11.04340 -11.02653 -10.73651 -10.57887 -10.52187 -10.46188 -10.33094 -10.11969 -10.00805 -9.81910 -9.67360 -9.31356 -8.69856 -8.56882 -5.96779 -2.84503 -1.17282 -0.96070 -0.61338 -0.51808 -0.16236 0.36038 1.58777 1.69129 2.10487 2.14144 2.48361 2.85214 3.04246 3.15295 3.33232 3.48218 3.51692 3.67150 3.69124 3.83249 3.96348 4.00250 4.11546 4.15962 4.30294 4.31215 4.40650 4.55253 4.61138 4.61738 4.78525 4.86740 4.91872 5.01005 5.34754 5.46239 5.47843 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.011883 B = 0.003607 C = 0.003239 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2355.701899 B = 7760.088820 C = 8642.610206 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.163 4.163 2 C -0.124 4.124 3 H 0.146 0.854 4 C 0.117 3.883 5 N -0.998 5.998 6 S 2.770 3.230 7 O -0.939 6.939 8 O -0.937 6.937 9 C -0.715 4.715 10 C 0.039 3.961 11 C -0.184 4.184 12 C 0.469 3.531 13 F -0.280 7.280 14 F -0.592 7.592 15 F -0.593 7.593 16 F -0.602 7.602 17 F -0.580 7.580 18 C -0.185 4.185 19 C 0.037 3.963 20 C 0.059 3.941 21 C 0.083 3.917 22 H 0.332 0.668 23 C 0.535 3.465 24 O -0.189 6.189 25 O -0.136 6.136 26 H 0.091 0.909 27 H 0.091 0.909 28 H 0.119 0.881 29 H 0.158 0.842 30 H 0.126 0.874 31 H 0.221 0.779 32 H 0.126 0.874 33 H 0.126 0.874 34 H 0.222 0.778 35 H 0.213 0.787 36 H 0.135 0.865 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -52.258 -42.992 29.605 73.863 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 -0.220 4.220 2 C -0.144 4.144 3 H 0.163 0.837 4 C -0.005 4.005 5 N -0.840 5.840 6 S 2.852 3.148 7 O -0.929 6.929 8 O -0.927 6.927 9 C -0.793 4.793 10 C 0.021 3.979 11 C -0.203 4.203 12 C 0.458 3.542 13 F -0.280 7.280 14 F -0.588 7.588 15 F -0.590 7.590 16 F -0.600 7.600 17 F -0.578 7.578 18 C -0.204 4.204 19 C 0.019 3.981 20 C -0.064 4.064 21 C 0.064 3.936 22 H 0.345 0.655 23 C 0.341 3.659 24 O -0.089 6.089 25 O -0.035 6.035 26 H 0.110 0.890 27 H 0.109 0.891 28 H 0.138 0.862 29 H 0.176 0.824 30 H 0.144 0.856 31 H 0.238 0.762 32 H 0.143 0.857 33 H 0.144 0.856 34 H 0.239 0.761 35 H 0.229 0.771 36 H 0.153 0.847 Dipole moment (debyes) X Y Z Total from point charges -51.877 -43.410 29.639 73.852 hybrid contribution 2.545 4.037 -0.514 4.800 sum -49.332 -39.374 29.126 69.514 Atomic orbital electron populations 1.22244 0.86861 1.07481 1.05367 1.24161 1.01542 1.02037 0.86654 0.83679 1.23183 0.80443 1.02265 0.94575 1.58888 1.25753 1.83425 1.15905 1.00516 0.71296 0.70431 0.72519 1.93622 1.65862 1.60750 1.72626 1.93639 1.77040 1.79783 1.42282 1.31999 1.15250 1.26092 1.05951 1.21287 0.96455 0.85343 0.94788 1.21823 0.95474 1.00807 1.02187 1.25729 0.79026 0.56918 0.92481 1.99916 1.85653 1.47855 1.94564 1.99881 1.98736 1.91173 1.68992 1.99877 1.94553 1.85819 1.78776 1.99899 1.88273 1.75928 1.95858 1.99888 1.72143 1.94394 1.91377 1.21911 1.04680 0.95599 0.98239 1.21325 0.89298 0.88911 0.98592 1.23737 0.94816 1.08114 0.79725 1.29396 1.04289 0.88678 0.71199 0.65454 1.23207 0.88515 0.75548 0.78657 1.91618 1.34557 1.48634 1.34067 1.91489 1.44661 1.43759 1.23589 0.89028 0.89077 0.86219 0.82404 0.85572 0.76248 0.85665 0.85567 0.76142 0.77112 0.84706 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 232. 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 4.58 9.29 71.98 0.67 5.25 16 2 C -0.12 3.26 3.07 -9.40 -0.03 3.23 16 3 H 0.15 -3.27 8.05 -2.39 -0.02 -3.29 16 4 C 0.12 -2.41 6.45 86.86 0.56 -1.85 16 5 N -1.00 13.16 3.70 -506.34 -1.87 11.28 16 6 S 2.77 13.09 5.93 -56.49 -0.34 12.75 16 7 O -0.94 -7.52 16.86 -128.00 -2.16 -9.67 16 8 O -0.94 -8.75 16.88 -128.00 -2.16 -10.91 16 9 C -0.71 -16.24 5.97 22.27 0.13 -16.11 16 10 C 0.04 1.25 9.52 22.27 0.21 1.47 16 11 C -0.18 -10.90 8.62 22.27 0.19 -10.71 16 12 C 0.47 36.04 4.82 22.27 0.11 36.15 16 13 F -0.28 -33.91 16.66 44.97 0.75 -33.16 16 14 F -0.59 -65.18 15.31 44.97 0.69 -64.49 16 15 F -0.59 -67.02 15.31 44.97 0.69 -66.34 16 16 F -0.60 -68.19 15.31 44.97 0.69 -67.50 16 17 F -0.58 -63.71 15.31 44.97 0.69 -63.02 16 18 C -0.19 -10.96 8.62 22.27 0.19 -10.77 16 19 C 0.04 1.16 9.52 22.27 0.21 1.37 16 20 C 0.06 -1.40 6.41 86.74 0.56 -0.84 16 21 C 0.08 -2.75 2.88 -10.34 -0.03 -2.78 16 22 H 0.33 -16.06 8.04 -2.39 -0.02 -16.07 16 23 C 0.53 -13.68 7.38 71.23 0.53 -13.15 16 24 O -0.19 3.11 16.32 19.05 0.31 3.42 16 25 O -0.14 3.08 17.50 19.04 0.33 3.41 16 26 H 0.09 -2.54 7.65 -2.39 -0.02 -2.56 16 27 H 0.09 -2.08 8.14 -2.39 -0.02 -2.10 16 28 H 0.12 -4.06 8.13 -2.39 -0.02 -4.08 16 29 H 0.16 -4.45 8.03 -2.39 -0.02 -4.46 16 30 H 0.13 -2.09 8.14 -2.39 -0.02 -2.11 16 31 H 0.22 3.87 7.62 -2.91 -0.02 3.85 16 32 H 0.13 8.45 7.40 -2.91 -0.02 8.43 16 33 H 0.13 8.51 7.40 -2.91 -0.02 8.49 16 34 H 0.22 3.71 7.62 -2.91 -0.02 3.69 16 35 H 0.21 -6.67 8.14 -2.39 -0.02 -6.69 16 36 H 0.14 -2.74 6.82 -2.38 -0.02 -2.76 16 Total: -1.00 -313.30 338.84 0.66 -312.63 By element: Atomic # 1 Polarization: -19.41 SS G_CDS: -0.26 Total: -19.67 kcal Atomic # 6 Polarization: -12.04 SS G_CDS: 3.30 Total: -8.74 kcal Atomic # 7 Polarization: 13.16 SS G_CDS: -1.87 Total: 11.28 kcal Atomic # 8 Polarization: -10.07 SS G_CDS: -3.67 Total: -13.74 kcal Atomic # 9 Polarization: -298.02 SS G_CDS: 3.50 Total: -294.52 kcal Atomic # 16 Polarization: 13.09 SS G_CDS: -0.34 Total: 12.75 kcal Total: -313.30 0.66 -312.63 kcal The number of atoms in the molecule is 36 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. REAL300017157807.mol2 37 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 524.332 kcal (2) G-P(sol) polarization free energy of solvation -313.297 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 211.035 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.665 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -312.633 kcal (6) G-S(sol) free energy of system = (1) + (5) 211.699 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.08 seconds