Wall clock time and date at job start Mon Jan 13 2020 18:16:30 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 O 2 2 C 1.21918 * 1 3 3 O 1.21931 * 119.99503 * 2 1 4 4 C 1.50697 * 120.00474 * 179.72524 * 2 1 3 5 5 H 1.08999 * 110.66976 * 200.91344 * 4 2 1 6 6 C 1.55817 * 110.74799 * 324.13179 * 4 2 1 7 7 H 1.08997 * 115.38635 * 320.20670 * 6 4 2 8 8 C 1.55823 * 105.32809 * 191.73797 * 6 4 2 9 9 C 1.55007 * 102.78703 * 287.30855 * 8 6 4 10 10 C 1.55818 * 102.78723 * 0.02562 * 9 8 6 11 11 H 1.09000 * 115.38675 * 201.88860 * 10 9 8 12 12 O 1.46531 * 101.24648 * 85.90578 * 6 4 2 13 13 C 1.55006 * 110.74724 * 77.69618 * 4 2 1 14 14 H 1.09000 * 110.14367 * 122.73496 * 13 4 2 15 15 C 1.50701 * 111.70037 * 359.33232 * 13 4 2 16 16 O 1.21281 * 119.99815 * 270.37777 * 15 13 4 17 17 N 1.34781 * 120.00320 * 90.38565 * 15 13 4 18 18 C 1.39921 * 120.00043 * 185.49107 * 17 15 13 19 19 C 1.38848 * 120.06904 * 326.10746 * 18 17 15 20 20 C 1.38142 * 119.92742 * 180.02562 * 19 18 17 21 21 C 1.38261 * 120.06865 * 0.02562 * 20 19 18 22 22 C 1.38302 * 120.14286 * 0.02562 * 21 20 19 23 Xx 1.80995 * 119.96477 * 179.97438 * 22 21 20 24 23 F 8.14946 * 94.42110 * 318.76368 * 2 1 3 25 24 F 1.60996 * 90.00313 * 315.00241 * 23 22 21 26 25 F 1.61006 * 90.00102 * 134.99961 * 23 22 21 27 26 F 1.61010 * 89.99988 * 45.00065 * 23 22 21 28 27 F 1.60998 * 90.00223 * 224.99948 * 23 22 21 29 28 C 1.38093 * 120.07159 * 359.67859 * 22 21 20 30 29 H 1.08997 * 110.74832 * 45.62908 * 8 6 4 31 30 H 1.08996 * 110.75009 * 168.98484 * 8 6 4 32 31 H 1.09001 * 110.74387 * 118.32322 * 9 8 6 33 32 H 1.08997 * 110.75099 * 241.67252 * 9 8 6 34 33 H 0.97002 * 119.99839 * 5.48526 * 17 15 13 35 34 H 1.08003 * 120.04022 * 359.97438 * 19 18 17 36 35 H 1.07996 * 119.96345 * 179.97438 * 20 19 18 37 36 H 1.07997 * 119.92193 * 179.97438 * 21 20 19 38 37 H 1.07993 * 120.03952 * 180.02562 * 29 22 21 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8287 1.0560 0.0000 4 6 1.9728 -1.3050 0.0063 5 1 2.9901 -1.1601 0.3696 6 6 1.2263 -2.3694 0.8651 7 1 0.7802 -1.9966 1.7872 8 6 2.2379 -3.5418 1.0388 9 6 2.2574 -4.1895 -0.3693 10 6 1.2550 -3.3050 -1.1697 11 1 0.8246 -3.7714 -2.0559 12 8 0.2885 -2.9217 -0.1160 13 6 1.9799 -1.9418 -1.4070 14 1 3.0049 -2.1026 -1.7411 15 6 1.2223 -1.1000 -2.4012 16 8 0.0340 -1.2781 -2.5658 17 7 1.8654 -0.1492 -3.1077 18 6 1.1436 0.7084 -3.9452 19 6 0.0163 0.2453 -4.6103 20 6 -0.6938 1.0944 -5.4368 21 6 -0.2827 2.4040 -5.6024 22 6 0.8404 2.8681 -4.9421 23 9 1.8474 6.1101 -5.3559 24 9 1.1497 4.4489 -6.7514 25 9 1.5999 4.7177 -3.5744 26 9 -0.1470 5.0797 -4.9893 27 9 2.8965 4.0869 -5.3366 28 6 1.5511 2.0261 -4.1097 29 1 3.2253 -3.1637 1.3036 30 1 1.8819 -4.2516 1.7854 31 1 3.2546 -4.1341 -0.8060 32 1 1.9112 -5.2220 -0.3243 33 1 2.8285 -0.0595 -3.0356 34 1 -0.3047 -0.7780 -4.4823 35 1 -1.5705 0.7346 -5.9547 36 1 -0.8393 3.0657 -6.2494 37 1 2.4278 2.3891 -3.5941 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). 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 REAL300000674715.mol2 38 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 18:16:30 Heat of formation + Delta-G solvation = 183.355117 kcal Electronic energy + Delta-G solvation = -35341.915494 eV Core-core repulsion = 29479.590658 eV Total energy + Delta-G solvation = -5862.324836 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 354.095 amu Computer time = 15.59 seconds Orbital eigenvalues (eV) -44.36678 -44.22356 -44.14950 -44.03712 -43.56266 -42.55666 -41.45985 -39.66382 -39.00171 -36.19643 -34.74677 -33.36728 -32.55063 -32.22549 -30.95726 -30.50779 -25.60176 -24.27549 -23.91784 -22.80329 -21.58558 -21.18211 -20.03670 -18.89415 -18.18888 -18.01716 -17.63410 -16.89145 -16.69976 -16.37720 -15.84925 -15.65027 -15.36886 -15.32458 -15.14153 -15.10489 -15.03850 -14.82212 -14.70188 -14.58475 -14.36498 -14.21611 -14.16188 -14.12548 -13.97355 -13.90470 -13.65605 -13.58063 -13.49529 -13.24564 -12.69755 -12.59395 -12.43252 -12.27100 -12.10742 -11.99268 -11.94394 -11.86803 -11.50044 -11.43022 -11.07472 -10.82172 -10.75022 -10.18871 -10.10551 -9.82357 -9.36959 -5.23787 -4.79034 -3.22839 -0.70732 -0.53737 1.26392 1.61886 2.06172 2.78094 2.84306 2.99372 3.09841 3.27246 3.37614 3.58570 3.63114 3.71817 3.78507 3.93769 4.08481 4.10101 4.16656 4.20556 4.38452 4.40814 4.51325 4.55116 4.68839 4.72049 4.74051 4.88574 4.94135 5.00683 5.10629 5.17139 5.24212 5.26600 5.70347 6.06997 6.89029 8.14510 8.47272 Molecular weight = 354.09amu Principal moments of inertia in cm(-1) A = 0.019466 B = 0.003315 C = 0.003130 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1438.057611 B = 8444.580858 C = 8943.742467 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.711 6.711 2 C 0.473 3.527 3 O -0.741 6.741 4 C -0.168 4.168 5 H 0.101 0.899 6 C 0.073 3.927 7 H 0.092 0.908 8 C -0.138 4.138 9 C -0.129 4.129 10 C 0.078 3.922 11 H 0.144 0.856 12 O -0.387 6.387 13 C -0.114 4.114 14 H 0.149 0.851 15 C 0.527 3.473 16 O -0.512 6.512 17 N -0.660 5.660 18 C 0.209 3.791 19 C -0.112 4.112 20 C -0.006 4.006 21 C -0.122 4.122 22 C 0.358 3.642 23 F -0.213 7.213 24 F -0.146 7.146 25 F -0.175 7.175 26 F -0.156 7.156 27 F -0.173 7.173 28 C -0.164 4.164 29 H 0.094 0.906 30 H 0.086 0.914 31 H 0.111 0.889 32 H 0.098 0.902 33 H 0.429 0.571 34 H 0.185 0.815 35 H 0.243 0.757 36 H 0.207 0.793 37 H 0.171 0.829 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.225 -14.989 -12.135 19.553 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 O -0.627 6.627 2 C 0.311 3.689 3 O -0.661 6.661 4 C -0.189 4.189 5 H 0.119 0.881 6 C 0.015 3.985 7 H 0.110 0.890 8 C -0.175 4.175 9 C -0.166 4.166 10 C 0.020 3.980 11 H 0.162 0.838 12 O -0.307 6.307 13 C -0.135 4.135 14 H 0.167 0.833 15 C 0.317 3.683 16 O -0.385 6.385 17 N -0.305 5.305 18 C 0.112 3.888 19 C -0.131 4.131 20 C -0.024 4.024 21 C -0.140 4.140 22 C 0.353 3.647 23 F -0.213 7.213 24 F -0.145 7.145 25 F -0.174 7.174 26 F -0.155 7.155 27 F -0.172 7.172 28 C -0.184 4.184 29 H 0.112 0.888 30 H 0.104 0.896 31 H 0.129 0.871 32 H 0.116 0.884 33 H 0.268 0.732 34 H 0.202 0.798 35 H 0.259 0.741 36 H 0.224 0.776 37 H 0.188 0.812 Dipole moment (debyes) X Y Z Total from point charges 1.929 -14.936 -12.120 19.331 hybrid contribution 1.353 2.393 0.682 2.832 sum 3.282 -12.543 -11.439 17.290 Atomic orbital electron populations 1.90690 1.19611 1.91118 1.61268 1.18912 0.86303 0.87751 0.75928 1.90630 1.74441 1.37084 1.63933 1.23887 1.01418 0.98357 0.95258 0.88094 1.24382 0.88978 0.93014 0.92098 0.88962 1.23282 0.99118 0.96086 0.99054 1.23214 1.00181 0.99492 0.93693 1.25100 0.88378 0.91398 0.93114 0.83843 1.90436 1.29801 1.80263 1.30153 1.23053 1.02295 0.95979 0.92207 0.83331 1.21034 0.87845 0.79919 0.79528 1.90630 1.15664 1.68230 1.64012 1.43673 1.12211 1.31502 1.43135 1.17593 0.95064 0.84031 0.92127 1.22314 0.92956 1.04583 0.93284 1.22015 0.99662 0.84814 0.95863 1.22429 0.93532 0.96007 1.02021 1.27308 0.94596 0.38824 1.04021 1.99999 1.72737 1.97438 1.51144 1.99918 1.93344 1.83909 1.37302 1.99924 1.86657 1.98282 1.32496 1.99923 1.46913 1.97879 1.70743 1.99917 1.63169 1.77567 1.76558 1.21407 1.06968 0.89144 1.00897 0.88755 0.89558 0.87064 0.88358 0.73233 0.79798 0.74146 0.77618 0.81223 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 293. 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 O -0.71 -49.12 16.41 22.86 0.38 -48.74 16 2 C 0.47 28.47 5.57 71.24 0.40 28.86 16 3 O -0.74 -49.88 18.00 19.02 0.34 -49.53 16 4 C -0.17 -7.03 2.95 -9.88 -0.03 -7.06 16 5 H 0.10 3.77 7.79 -2.39 -0.02 3.75 16 6 C 0.07 2.81 4.69 32.54 0.15 2.96 16 7 H 0.09 3.94 8.14 -2.39 -0.02 3.92 16 8 C -0.14 -3.23 6.53 32.26 0.21 -3.02 16 9 C -0.13 -2.34 6.55 32.26 0.21 -2.13 16 10 C 0.08 2.16 4.58 32.68 0.15 2.31 16 11 H 0.14 3.37 8.14 -2.39 -0.02 3.35 16 12 O -0.39 -15.94 11.35 -148.13 -1.68 -17.62 16 13 C -0.11 -3.55 2.88 -9.74 -0.03 -3.58 16 14 H 0.15 2.92 7.85 -2.39 -0.02 2.90 16 15 C 0.53 18.91 4.99 87.66 0.44 19.35 16 16 O -0.51 -21.33 13.03 4.26 0.06 -21.27 16 17 N -0.66 -19.87 5.34 -303.50 -1.62 -21.49 16 18 C 0.21 5.96 6.32 38.15 0.24 6.20 16 19 C -0.11 -2.42 8.71 22.39 0.20 -2.22 16 20 C -0.01 -0.09 10.04 22.25 0.22 0.14 16 21 C -0.12 -2.30 8.62 22.29 0.19 -2.11 16 22 C 0.36 10.56 4.82 22.25 0.11 10.67 16 23 F -0.21 -10.21 16.66 44.97 0.75 -9.46 16 24 F -0.15 -5.21 15.31 44.97 0.69 -4.52 16 25 F -0.17 -8.24 15.29 44.97 0.69 -7.55 16 26 F -0.16 -6.20 15.30 44.97 0.69 -5.52 16 27 F -0.17 -7.05 15.33 44.97 0.69 -6.36 16 28 C -0.16 -5.02 8.53 22.39 0.19 -4.83 16 29 H 0.09 1.86 7.80 -2.39 -0.02 1.84 16 30 H 0.09 1.78 8.14 -2.39 -0.02 1.76 16 31 H 0.11 1.29 7.85 -2.39 -0.02 1.27 16 32 H 0.10 1.43 8.14 -2.39 -0.02 1.41 16 33 H 0.43 10.36 8.82 -92.71 -0.82 9.54 16 34 H 0.19 3.98 6.11 -2.91 -0.02 3.96 16 35 H 0.24 0.46 8.06 -2.91 -0.02 0.44 16 36 H 0.21 2.88 7.39 -2.91 -0.02 2.86 16 37 H 0.17 5.67 7.39 -2.91 -0.02 5.65 16 Total: -1.00 -106.44 329.43 2.57 -103.87 By element: Atomic # 1 Polarization: 43.71 SS G_CDS: -1.05 Total: 42.66 kcal Atomic # 6 Polarization: 42.89 SS G_CDS: 2.65 Total: 45.54 kcal Atomic # 7 Polarization: -19.87 SS G_CDS: -1.62 Total: -21.49 kcal Atomic # 8 Polarization: -136.26 SS G_CDS: -0.91 Total: -137.17 kcal Atomic # 9 Polarization: -36.92 SS G_CDS: 3.50 Total: -33.41 kcal Total: -106.44 2.57 -103.87 kcal The number of atoms in the molecule is 37 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. REAL300000674715.mol2 38 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 287.228 kcal (2) G-P(sol) polarization free energy of solvation -106.444 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 180.784 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.571 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -103.873 kcal (6) G-S(sol) free energy of system = (1) + (5) 183.355 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.59 seconds