Wall clock time and date at job start Tue Jan 14 2020 11:29:48 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 1.21917 * 1 3 3 O 1.21926 * 120.00560 * 2 1 4 4 C 1.50705 * 119.99712 * 180.02562 * 2 1 3 5 5 C 1.53007 * 110.45498 * 59.29376 * 4 2 1 6 6 N 1.46491 * 109.47211 * 298.84733 * 5 4 2 7 7 C 1.34772 * 120.00031 * 180.02562 * 6 5 4 8 8 O 1.21588 * 119.99838 * 359.97438 * 7 6 5 9 9 N 1.34779 * 120.00298 * 180.02562 * 7 6 5 10 10 C 1.39188 * 119.99772 * 185.68012 * 9 7 6 11 11 C 1.35156 * 120.01232 * 25.08137 * 10 9 7 12 12 C 1.40131 * 122.28079 * 180.02562 * 11 10 9 13 13 C 1.34672 * 122.50225 * 359.97438 * 12 11 10 14 14 C 1.47641 * 120.35482 * 0.02562 * 13 12 11 15 15 C 1.48119 * 117.50345 * 359.97438 * 14 13 12 16 16 N 1.32247 * 116.67438 * 179.97438 * 15 14 13 17 Xx 1.67122 * 100.50049 * 359.97438 * 16 15 14 18 17 N 1.32732 * 125.96890 * 179.97438 * 14 13 12 19 18 C 1.54505 * 110.62708 * 181.98085 * 4 2 1 20 19 C 1.54480 * 104.06262 * 118.70247 * 19 4 2 21 20 O 1.44429 * 104.80150 * 336.02053 * 20 19 4 22 21 C 1.44417 * 105.27625 * 40.51122 * 21 20 19 23 22 H 1.09003 * 109.46495 * 178.84973 * 5 4 2 24 23 H 1.08995 * 109.46920 * 58.85216 * 5 4 2 25 24 H 0.96996 * 120.00256 * 0.02562 * 6 5 4 26 25 H 0.97001 * 119.99871 * 5.67241 * 9 7 6 27 26 H 1.07998 * 118.86402 * 0.02562 * 11 10 9 28 27 H 1.07995 * 118.74627 * 180.02562 * 12 11 10 29 28 H 1.08002 * 119.82307 * 180.02562 * 13 12 11 30 29 H 1.09006 * 110.51161 * 237.34575 * 19 4 2 31 30 H 1.08994 * 110.51525 * 0.05625 * 19 4 2 32 31 H 1.08997 * 110.37169 * 217.19221 * 20 19 4 33 32 H 1.09002 * 110.37448 * 94.84977 * 20 19 4 34 33 H 1.09002 * 110.37663 * 200.65541 * 22 21 20 35 34 H 1.09005 * 110.37193 * 78.32331 * 22 21 20 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 1.8289 1.0558 0.0000 4 6 1.9726 -1.3052 -0.0006 5 6 1.6060 -2.1337 -1.2336 6 7 0.1730 -2.4371 -1.2096 7 6 -0.3790 -3.1620 -2.2026 8 8 0.3122 -3.5637 -3.1186 9 7 -1.6975 -3.4407 -2.1809 10 6 -2.2459 -4.2866 -3.1406 11 6 -1.4687 -5.2062 -3.7545 12 6 -1.9708 -6.0810 -4.7274 13 6 -3.2598 -6.0667 -5.1172 14 6 -4.2094 -5.1069 -4.5199 15 6 -3.6871 -4.1786 -3.4907 16 7 -4.5516 -3.3256 -2.9671 17 7 -5.4976 -4.9956 -4.8198 18 6 3.4963 -1.0541 0.0495 19 6 3.9444 -1.7264 1.3662 20 8 2.7578 -1.7536 2.1891 21 6 1.6804 -2.0994 1.2918 22 1 2.1744 -3.0638 -1.2284 23 1 1.8427 -1.5682 -2.1348 24 1 -0.3785 -2.1163 -0.4790 25 1 -2.2642 -3.0518 -1.4963 26 1 -0.4245 -5.2692 -3.4860 27 1 -1.2987 -6.7942 -5.1811 28 1 -3.6007 -6.7611 -5.8709 29 1 3.9885 -1.5202 -0.8041 30 1 3.7066 0.0151 0.0758 31 1 4.7257 -1.1372 1.8463 32 1 4.2963 -2.7400 1.1741 33 1 0.7224 -1.7968 1.7147 34 1 1.6849 -3.1703 1.0883 RHF calculation, no. of doubly occupied orbitals= 55 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) 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 REAL300013458644.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:29:48 Heat of formation + Delta-G solvation = -24.521839 kcal Electronic energy + Delta-G solvation = -24572.543597 eV Core-core repulsion = 20623.055882 eV Total energy + Delta-G solvation = -3949.487714 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 289.112 amu Computer time = 3.24 seconds Orbital eigenvalues (eV) -42.01858 -41.11448 -39.55774 -38.74657 -36.60800 -35.97455 -35.10451 -34.91675 -33.41308 -32.59254 -30.33223 -29.42621 -27.02636 -26.28844 -24.23610 -23.12919 -22.89685 -22.08474 -21.20646 -19.77377 -19.28256 -18.35467 -17.60638 -17.04915 -16.92153 -16.62480 -16.53358 -16.17956 -15.90848 -15.84727 -15.32388 -15.27057 -15.00440 -14.87592 -14.70736 -14.06634 -13.97034 -13.61933 -13.32310 -12.97512 -12.69599 -12.55644 -12.39830 -11.98313 -11.90071 -11.81072 -11.35667 -11.04228 -10.80083 -10.25328 -10.22027 -10.19140 -9.44406 -9.22056 -8.86013 -2.80822 -1.29900 0.53093 0.96847 1.28490 1.85849 2.47424 2.62364 2.79771 2.99796 3.25747 3.35551 3.56215 3.66664 3.71855 4.05278 4.11438 4.13810 4.22082 4.25751 4.38670 4.50330 4.58734 4.70507 4.75059 4.78342 4.82464 4.88503 5.02034 5.04366 5.23025 5.28155 5.33807 5.38926 5.48886 5.68464 5.85187 5.86017 6.69144 7.21948 8.05139 8.34026 Molecular weight = 289.11amu Principal moments of inertia in cm(-1) A = 0.029244 B = 0.003997 C = 0.003751 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 957.247507 B = 7003.226773 C = 7462.231645 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.720 6.720 2 C 0.487 3.513 3 O -0.731 6.731 4 C -0.170 4.170 5 C 0.179 3.821 6 N -0.718 5.718 7 C 0.707 3.293 8 O -0.586 6.586 9 N -0.663 5.663 10 C 0.211 3.789 11 C -0.141 4.141 12 C 0.019 3.981 13 C -0.116 4.116 14 C 0.198 3.802 15 C 0.153 3.847 16 N -0.464 5.464 17 N -0.311 5.311 18 C -0.138 4.138 19 C 0.049 3.951 20 O -0.402 6.402 21 C 0.075 3.925 22 H 0.106 0.894 23 H 0.046 0.954 24 H 0.409 0.591 25 H 0.415 0.585 26 H 0.170 0.830 27 H 0.207 0.793 28 H 0.207 0.793 29 H 0.104 0.896 30 H 0.061 0.939 31 H 0.099 0.901 32 H 0.096 0.904 33 H 0.068 0.932 34 H 0.096 0.904 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.273 -22.006 -8.304 23.631 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 -0.638 6.638 2 C 0.326 3.674 3 O -0.649 6.649 4 C -0.173 4.173 5 C 0.055 3.945 6 N -0.374 5.374 7 C 0.408 3.592 8 O -0.465 6.465 9 N -0.307 5.307 10 C 0.106 3.894 11 C -0.169 4.169 12 C -0.004 4.004 13 C -0.142 4.142 14 C -0.030 4.030 15 C -0.081 4.081 16 N -0.221 5.221 17 N -0.069 5.069 18 C -0.177 4.177 19 C -0.026 4.026 20 O -0.321 6.321 21 C -0.002 4.002 22 H 0.123 0.877 23 H 0.064 0.936 24 H 0.247 0.753 25 H 0.252 0.748 26 H 0.187 0.813 27 H 0.224 0.776 28 H 0.223 0.777 29 H 0.122 0.878 30 H 0.079 0.921 31 H 0.117 0.883 32 H 0.114 0.886 33 H 0.086 0.914 34 H 0.114 0.886 Dipole moment (debyes) X Y Z Total from point charges 0.225 -20.714 -8.502 22.392 hybrid contribution -0.275 1.071 0.632 1.274 sum -0.051 -19.643 -7.870 21.161 Atomic orbital electron populations 1.90520 1.19144 1.90900 1.63236 1.18756 0.86041 0.87813 0.74836 1.90571 1.74180 1.37020 1.63107 1.23126 0.98559 0.98626 0.96988 1.21009 0.79448 0.98626 0.95465 1.45318 1.11167 1.55035 1.25831 1.15750 0.81239 0.79500 0.82745 1.90820 1.61132 1.58713 1.35868 1.42428 1.08207 1.49453 1.30590 1.17845 0.86291 0.92159 0.93151 1.21342 1.02394 0.93886 0.99253 1.21421 0.94656 0.93989 0.90372 1.22327 0.89576 0.99824 1.02440 1.27612 0.95260 0.93840 0.86259 1.24781 0.93583 0.97412 0.92366 1.87890 1.21414 0.97412 1.15429 1.87957 1.11906 0.91022 1.15968 1.22885 0.92129 1.02598 1.00049 1.23616 0.87999 1.01454 0.89578 1.89038 1.18253 1.91583 1.33254 1.23266 0.90866 0.98504 0.87526 0.87656 0.93568 0.75279 0.74816 0.81335 0.77581 0.77661 0.87770 0.92058 0.88316 0.88602 0.91351 0.88608 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 69. 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 -0.72 -46.73 15.60 19.06 0.30 -46.43 16 2 C 0.49 29.68 6.71 71.24 0.48 30.15 16 3 O -0.73 -50.82 16.19 19.04 0.31 -50.51 16 4 C -0.17 -7.36 0.71 -51.91 -0.04 -7.40 16 5 C 0.18 6.57 4.29 86.38 0.37 6.94 16 6 N -0.72 -26.17 4.88 -478.55 -2.34 -28.51 16 7 C 0.71 23.27 8.33 179.06 1.49 24.76 16 8 O -0.59 -19.73 13.50 -3.99 -0.05 -19.78 16 9 N -0.66 -19.18 5.36 -312.13 -1.67 -20.86 16 10 C 0.21 5.20 6.64 40.07 0.27 5.47 16 11 C -0.14 -2.44 8.58 22.02 0.19 -2.25 16 12 C 0.02 0.14 9.83 21.91 0.22 0.36 16 13 C -0.12 -1.09 10.27 23.94 0.25 -0.84 16 14 C 0.20 4.29 7.36 44.12 0.32 4.62 16 15 C 0.15 4.23 7.33 44.51 0.33 4.55 16 16 N -0.46 -16.35 18.95 -42.73 -0.81 -17.15 16 17 N -0.31 -8.30 19.05 -43.27 -0.82 -9.13 16 18 C -0.14 -5.20 6.32 31.61 0.20 -5.00 16 19 C 0.05 1.53 7.63 72.49 0.55 2.09 16 20 O -0.40 -15.80 11.65 -148.98 -1.74 -17.54 16 21 C 0.08 2.87 6.13 72.49 0.44 3.32 16 22 H 0.11 3.02 8.14 -2.39 -0.02 3.00 16 23 H 0.05 1.87 8.14 -2.39 -0.02 1.85 16 24 H 0.41 16.16 6.48 -92.71 -0.60 15.56 16 25 H 0.42 12.11 8.77 -92.71 -0.81 11.29 16 26 H 0.17 3.22 5.61 -2.91 -0.02 3.20 16 27 H 0.21 -0.49 8.06 -2.91 -0.02 -0.51 16 28 H 0.21 0.28 8.06 -2.91 -0.02 0.26 16 29 H 0.10 3.06 7.73 -2.38 -0.02 3.04 16 30 H 0.06 2.82 6.51 -2.39 -0.02 2.81 16 31 H 0.10 2.77 8.14 -2.39 -0.02 2.75 16 32 H 0.10 2.17 8.14 -2.39 -0.02 2.15 16 33 H 0.07 2.91 7.69 -2.39 -0.02 2.90 16 34 H 0.10 2.83 7.87 -2.38 -0.02 2.81 16 Total: -1.00 -88.65 294.66 -3.39 -92.04 By element: Atomic # 1 Polarization: 52.73 SS G_CDS: -1.63 Total: 51.10 kcal Atomic # 6 Polarization: 61.70 SS G_CDS: 5.07 Total: 66.77 kcal Atomic # 7 Polarization: -70.00 SS G_CDS: -5.65 Total: -75.65 kcal Atomic # 8 Polarization: -133.08 SS G_CDS: -1.18 Total: -134.26 kcal Total: -88.65 -3.39 -92.04 kcal The number of atoms in the molecule is 34 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. REAL300013458644.mol2 35 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 67.515 kcal (2) G-P(sol) polarization free energy of solvation -88.650 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -21.135 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.387 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -92.037 kcal (6) G-S(sol) free energy of system = (1) + (5) -24.522 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.25 seconds