Wall clock time and date at job start Mon Jan 13 2020 21:56:21 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 1.31004 * 1 3 3 C 1.50700 * 119.99903 * 2 1 4 4 N 1.46495 * 109.47260 * 124.99791 * 3 2 1 5 5 C 1.46497 * 119.99784 * 84.99882 * 4 3 2 6 6 C 1.50701 * 109.47223 * 85.00240 * 5 4 3 7 7 O 1.21924 * 119.99600 * 359.97438 * 6 5 4 8 8 O 1.21926 * 120.00519 * 180.02562 * 6 5 4 9 9 S 1.65602 * 120.00170 * 265.00118 * 4 3 2 10 10 O 1.42102 * 106.40034 * 203.54154 * 9 4 3 11 11 O 1.42098 * 106.40164 * 336.45850 * 9 4 3 12 12 C 1.76200 * 107.21700 * 89.99804 * 9 4 3 13 13 C 1.38236 * 119.99752 * 270.27191 * 12 9 4 14 14 C 1.38234 * 119.99232 * 180.02562 * 13 12 9 15 15 C 1.38231 * 120.00583 * 359.97438 * 14 13 12 16 Xx 1.81006 * 120.00356 * 179.97438 * 15 14 13 17 16 F 8.17523 * 74.48923 * 116.90482 * 2 1 3 18 17 F 1.60993 * 90.00088 * 134.99633 * 16 15 14 19 18 F 1.61005 * 89.99621 * 314.99988 * 16 15 14 20 19 F 1.60992 * 89.99870 * 224.99804 * 16 15 14 21 20 F 1.60997 * 89.99681 * 44.99652 * 16 15 14 22 21 C 1.38236 * 120.00038 * 359.95446 * 15 14 13 23 22 C 1.38237 * 119.99848 * 359.85647 * 22 15 14 24 23 H 1.08005 * 119.99846 * 180.02562 * 1 2 3 25 24 H 1.07995 * 120.00080 * 359.72973 * 1 2 3 26 25 H 1.07999 * 120.00108 * 180.02562 * 2 1 3 27 26 H 1.08999 * 109.47249 * 245.00440 * 3 2 1 28 27 H 1.09006 * 109.47239 * 4.99581 * 3 2 1 29 28 H 1.09005 * 109.47388 * 204.99716 * 5 4 3 30 29 H 1.08999 * 109.47607 * 325.00482 * 5 4 3 31 30 H 1.07993 * 120.00170 * 359.97438 * 13 12 9 32 31 H 1.08004 * 119.99846 * 179.97438 * 14 13 12 33 32 H 1.07996 * 120.00150 * 180.02562 * 22 15 14 34 33 H 1.07998 * 119.99908 * 179.97438 * 23 22 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 1.3100 0.0000 0.0000 3 6 2.0635 1.3051 0.0000 4 7 2.9937 1.3320 1.1314 5 6 4.3216 0.7269 1.0024 6 6 5.2697 1.7228 0.3857 7 8 4.8728 2.8348 0.0816 8 8 6.4335 1.4162 0.1898 9 16 2.5442 2.0463 2.5562 10 8 3.7470 2.4099 3.2198 11 8 1.5226 2.9794 2.2324 12 6 1.7858 0.8021 3.5469 13 6 0.4238 0.5831 3.4584 14 6 -0.1712 -0.3927 4.2360 15 6 0.5958 -1.1498 5.1017 16 9 -0.8762 -3.5646 7.0248 17 9 1.0046 -3.4481 5.7489 18 9 -1.3715 -1.4059 6.4918 19 9 0.6534 -1.9183 7.3982 20 9 -1.0202 -2.9357 4.8425 21 6 1.9581 -0.9318 5.1891 22 6 2.5537 0.0414 4.4086 23 1 -0.5400 -0.9354 0.0004 24 1 -0.5400 0.9352 0.0044 25 1 1.8501 -0.9353 -0.0004 26 1 2.6213 1.4027 -0.9314 27 1 1.3586 2.1317 0.0895 28 1 4.6874 0.4395 1.9882 29 1 4.2584 -0.1563 0.3666 30 1 -0.1755 1.1748 2.7824 31 1 -1.2354 -0.5636 4.1673 32 1 2.5574 -1.5235 5.8650 33 1 3.6179 0.2120 4.4772 RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300007689994.mol2 34 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 21:56:21 Heat of formation + Delta-G solvation = 224.040283 kcal Electronic energy + Delta-G solvation = -31847.929130 eV Core-core repulsion = 26204.746922 eV Total energy + Delta-G solvation = -5643.182208 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 28.86 seconds Orbital eigenvalues (eV) -43.35638 -41.67810 -40.74414 -40.19742 -40.08601 -40.06436 -40.01317 -39.72370 -39.38411 -38.42041 -37.86760 -34.95501 -32.63693 -32.40079 -30.68069 -27.34458 -24.21899 -24.15332 -23.32334 -21.64194 -21.06212 -20.15574 -19.59503 -19.22772 -18.81335 -18.57752 -17.78348 -17.02461 -16.40591 -16.29199 -16.21401 -15.75796 -15.35034 -14.97828 -14.88088 -14.58864 -14.19616 -13.96351 -13.91596 -13.62766 -13.43787 -13.23578 -13.13430 -12.88702 -12.73307 -12.15992 -12.11252 -11.78122 -11.44643 -11.05621 -10.99337 -10.71382 -10.67546 -10.57202 -10.50563 -10.31667 -10.05797 -10.00612 -9.80760 -9.68029 -9.29283 -8.66914 -8.55544 -5.42214 -2.82368 -2.17587 -1.05645 -0.74282 -0.21033 0.05406 0.32149 0.76035 1.19273 1.52567 1.83295 2.08777 2.27802 2.85329 3.17563 3.26938 3.30929 3.39867 3.47907 3.53713 3.77725 3.93664 4.23807 4.25783 4.28569 4.34815 4.56057 4.56835 4.57313 4.82627 5.08052 5.24683 5.46021 5.48949 5.70653 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.017072 B = 0.003809 C = 0.003642 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1639.717886 B = 7348.634518 C = 7685.698402 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.153 4.153 2 C -0.200 4.200 3 C 0.071 3.929 4 N -0.728 5.728 5 C 0.167 3.833 6 C 0.550 3.450 7 O -0.300 6.300 8 O -0.281 6.281 9 S 2.679 3.321 10 O -0.884 6.884 11 O -0.883 6.883 12 C -0.708 4.708 13 C 0.048 3.952 14 C -0.179 4.179 15 C 0.478 3.522 16 F -0.273 7.273 17 F -0.572 7.572 18 F -0.601 7.601 19 F -0.594 7.594 20 F -0.592 7.592 21 C -0.179 4.179 22 C 0.051 3.949 23 H 0.100 0.900 24 H 0.126 0.874 25 H 0.166 0.834 26 H 0.210 0.790 27 H 0.155 0.845 28 H 0.273 0.727 29 H 0.334 0.666 30 H 0.217 0.783 31 H 0.127 0.873 32 H 0.134 0.866 33 H 0.243 0.757 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 29.882 29.483 -45.600 61.980 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 -0.191 4.191 2 C -0.219 4.219 3 C -0.048 4.048 4 N -0.565 5.565 5 C 0.011 3.989 6 C 0.354 3.646 7 O -0.188 6.188 8 O -0.166 6.166 9 S 2.768 3.232 10 O -0.874 6.874 11 O -0.873 6.873 12 C -0.792 4.792 13 C 0.030 3.970 14 C -0.198 4.198 15 C 0.467 3.533 16 F -0.273 7.273 17 F -0.570 7.570 18 F -0.597 7.597 19 F -0.592 7.592 20 F -0.590 7.590 21 C -0.198 4.198 22 C 0.033 3.967 23 H 0.118 0.882 24 H 0.145 0.855 25 H 0.183 0.817 26 H 0.227 0.773 27 H 0.173 0.827 28 H 0.289 0.711 29 H 0.348 0.652 30 H 0.233 0.767 31 H 0.145 0.855 32 H 0.152 0.848 33 H 0.260 0.740 Dipole moment (debyes) X Y Z Total from point charges 30.462 30.907 -45.675 63.003 hybrid contribution -2.062 -2.461 2.190 3.886 sum 28.400 28.446 -43.485 59.217 Atomic orbital electron populations 1.24687 0.97372 1.04392 0.92641 1.23312 0.95885 0.96250 1.06441 1.23071 0.93463 0.99939 0.88368 1.61658 1.17705 1.45031 1.32081 1.29104 0.72766 0.81337 1.15674 1.22352 0.84937 0.83002 0.74306 1.91465 1.61487 1.07998 1.57820 1.91502 1.05233 1.63085 1.56735 1.03745 0.74743 0.72357 0.72384 1.93793 1.44893 1.78100 1.70610 1.93754 1.58036 1.54088 1.81427 1.30684 1.03866 1.24176 1.20513 1.21180 0.93349 0.89384 0.93130 1.21807 1.03472 0.96997 0.97561 1.25813 0.86183 0.66030 0.75291 1.99918 1.64859 1.90224 1.72336 1.99872 1.71103 1.93878 1.92103 1.99886 1.72147 1.93734 1.93899 1.99894 1.71039 1.97915 1.90321 1.99896 1.94778 1.94899 1.69442 1.21860 0.91041 1.02534 1.04380 1.21427 1.02807 0.85352 0.87126 0.88157 0.85547 0.81706 0.77313 0.82693 0.71140 0.65240 0.76676 0.85510 0.84832 0.74048 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 738. 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 0.56 14.32 67.78 0.97 1.53 16 2 C -0.20 2.73 9.84 25.64 0.25 2.98 16 3 C 0.07 -1.55 6.10 85.63 0.52 -1.03 16 4 N -0.73 14.59 2.26 -523.92 -1.18 13.41 16 5 C 0.17 -5.09 5.90 85.63 0.51 -4.59 16 6 C 0.55 -11.79 8.12 71.24 0.58 -11.21 16 7 O -0.30 4.39 17.32 19.04 0.33 4.72 16 8 O -0.28 4.24 18.00 19.03 0.34 4.58 16 9 S 2.68 -12.83 5.65 -56.49 -0.32 -13.15 16 10 O -0.88 3.19 16.25 -128.00 -2.08 1.11 16 11 O -0.88 -0.34 15.84 -128.00 -2.03 -2.37 16 12 C -0.71 -8.56 5.97 22.27 0.13 -8.42 16 13 C 0.05 1.12 9.52 22.27 0.21 1.33 16 14 C -0.18 -9.22 8.62 22.27 0.19 -9.03 16 15 C 0.48 32.86 4.82 22.27 0.11 32.97 16 16 F -0.27 -31.84 16.66 44.97 0.75 -31.09 16 17 F -0.57 -59.18 15.31 44.97 0.69 -58.49 16 18 F -0.60 -64.90 15.32 44.97 0.69 -64.21 16 19 F -0.59 -63.54 15.32 44.97 0.69 -62.85 16 20 F -0.59 -62.01 15.31 44.97 0.69 -61.32 16 21 C -0.18 -8.81 8.62 22.27 0.19 -8.62 16 22 C 0.05 0.99 9.52 22.27 0.21 1.20 16 23 H 0.10 0.35 8.06 -2.91 -0.02 0.33 16 24 H 0.13 -0.80 7.84 -2.91 -0.02 -0.82 16 25 H 0.17 -2.93 8.06 -2.91 -0.02 -2.95 16 26 H 0.21 -6.78 8.11 -2.39 -0.02 -6.80 16 27 H 0.16 -3.15 6.57 -2.38 -0.02 -3.16 16 28 H 0.27 -9.95 7.61 -2.38 -0.02 -9.96 16 29 H 0.33 -14.92 8.11 -2.39 -0.02 -14.94 16 30 H 0.22 2.19 7.62 -2.91 -0.02 2.17 16 31 H 0.13 7.73 7.40 -2.91 -0.02 7.71 16 32 H 0.13 7.69 7.40 -2.91 -0.02 7.67 16 33 H 0.24 0.34 7.62 -2.91 -0.02 0.32 16 Total: -1.00 -295.21 328.98 2.21 -292.99 By element: Atomic # 1 Polarization: -20.22 SS G_CDS: -0.23 Total: -20.45 kcal Atomic # 6 Polarization: -6.77 SS G_CDS: 3.88 Total: -2.89 kcal Atomic # 7 Polarization: 14.59 SS G_CDS: -1.18 Total: 13.41 kcal Atomic # 8 Polarization: 11.49 SS G_CDS: -3.44 Total: 8.05 kcal Atomic # 9 Polarization: -281.47 SS G_CDS: 3.50 Total: -277.97 kcal Atomic # 16 Polarization: -12.83 SS G_CDS: -0.32 Total: -13.15 kcal Total: -295.21 2.21 -292.99 kcal The number of atoms in the molecule is 33 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. REAL300007689994.mol2 34 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 517.034 kcal (2) G-P(sol) polarization free energy of solvation -295.207 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 221.826 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.214 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -292.993 kcal (6) G-S(sol) free energy of system = (1) + (5) 224.040 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 28.87 seconds