Wall clock time and date at job start Tue Jan 14 2020 11:19:33 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 1.21930 * 1 3 3 O 1.21918 * 119.99834 * 2 1 4 4 C 1.50702 * 120.00152 * 179.97438 * 2 1 3 5 5 H 1.09004 * 112.90715 * 281.25473 * 4 2 1 6 6 C 1.53783 * 113.61302 * 52.50202 * 4 2 1 7 7 C 1.53785 * 87.07762 * 139.98017 * 6 4 2 8 8 H 1.09001 * 113.69122 * 220.01006 * 7 6 4 9 9 N 1.46504 * 113.61438 * 89.11723 * 7 6 4 10 10 C 1.34771 * 119.99830 * 107.49749 * 9 7 6 11 11 O 1.21579 * 120.00552 * 0.02562 * 10 9 7 12 12 N 1.34780 * 119.99874 * 179.97438 * 10 9 7 13 13 C 1.39181 * 119.99983 * 185.67898 * 12 10 9 14 14 C 1.35170 * 120.00997 * 25.09405 * 13 12 10 15 15 C 1.40122 * 122.27910 * 180.02562 * 14 13 12 16 16 C 1.34666 * 122.50591 * 359.97250 * 15 14 13 17 17 C 1.47645 * 120.35538 * 359.97438 * 16 15 14 18 18 C 1.48120 * 117.50010 * 359.79557 * 17 16 15 19 19 N 1.32249 * 116.67595 * 180.24258 * 18 17 16 20 Xx 1.67117 * 100.49896 * 0.23353 * 19 18 17 21 20 N 1.32734 * 125.96884 * 180.02562 * 17 16 15 22 21 C 1.53777 * 113.61284 * 150.00098 * 4 2 1 23 22 H 1.08998 * 113.61132 * 25.43432 * 6 4 2 24 23 H 1.08994 * 113.61737 * 254.52738 * 6 4 2 25 24 H 0.97001 * 119.99885 * 287.50920 * 9 7 6 26 25 H 0.96999 * 119.99571 * 5.96216 * 12 10 9 27 26 H 1.07999 * 118.85814 * 359.97438 * 14 13 12 28 27 H 1.07994 * 118.74266 * 179.97438 * 15 14 13 29 28 H 1.08008 * 119.82585 * 180.02562 * 16 15 14 30 29 H 1.09005 * 113.61249 * 105.47273 * 22 4 2 31 30 H 1.08994 * 113.69214 * 334.58117 * 22 4 2 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9728 -1.3051 0.0006 5 1 2.0153 -1.7701 0.9856 6 6 1.5380 -2.2679 -1.1169 7 6 3.0260 -2.6171 -1.2872 8 1 3.3326 -2.7327 -2.3268 9 7 3.4701 -3.7241 -0.4365 10 6 3.7367 -4.9276 -0.9814 11 8 3.6091 -5.0945 -2.1789 12 7 4.1458 -5.9459 -0.1990 13 6 4.5342 -7.1525 -0.7737 14 6 4.9895 -7.1797 -2.0461 15 6 5.3925 -8.3671 -2.6715 16 6 5.3549 -9.5612 -2.0500 17 6 4.8775 -9.6624 -0.6565 18 6 4.4545 -8.4112 0.0141 19 7 4.0345 -8.5199 1.2634 20 7 4.7945 -10.7765 0.0602 21 6 3.3376 -1.2287 -0.7039 22 1 1.1056 -1.7656 -1.9822 23 1 0.9316 -3.1018 -0.7634 24 1 3.5722 -3.5909 0.5188 25 1 4.1656 -5.8391 0.7649 26 1 5.0439 -6.2543 -2.6001 27 1 5.7467 -8.3229 -3.6907 28 1 5.6764 -10.4496 -2.5734 29 1 4.1839 -1.2236 -0.0170 30 1 3.3986 -0.4426 -1.4565 RHF calculation, no. of doubly occupied orbitals= 49 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 REAL300013458621.mol2 31 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 11:19:33 Heat of formation + Delta-G solvation = 41.061432 kcal Electronic energy + Delta-G solvation = -19972.070787 eV Core-core repulsion = 16499.646788 eV Total energy + Delta-G solvation = -3472.423999 eV No. of doubly occupied orbitals = 49 Molecular weight (most abundant/longest-lived isotopes) = 259.097 amu Computer time = 3.19 seconds Orbital eigenvalues (eV) -42.07869 -40.70486 -39.52521 -38.28549 -36.24586 -35.21560 -34.87436 -34.33982 -32.70016 -29.53844 -27.06346 -26.58771 -26.37507 -23.69730 -22.10945 -21.49946 -21.25213 -19.87369 -19.38890 -18.14449 -17.30553 -16.78565 -16.59240 -16.44003 -16.30370 -15.95589 -15.74313 -15.38788 -14.93301 -14.82714 -14.25961 -14.01939 -13.61267 -13.33957 -13.23070 -13.02958 -12.93154 -12.55617 -11.80370 -11.55692 -11.42650 -11.30139 -11.05501 -10.37415 -10.27562 -10.17534 -9.41012 -9.21502 -8.86681 -2.80499 -1.30087 0.52186 0.97717 1.19780 1.81372 2.46914 2.60273 2.94127 3.04074 3.35258 3.56082 3.60774 3.68800 3.97448 4.05205 4.11172 4.21628 4.52385 4.57517 4.70394 4.78079 4.80250 4.82239 5.01080 5.04368 5.13217 5.14046 5.24517 5.31729 5.45563 5.60360 5.70841 5.85201 6.68564 7.21283 8.04590 8.36743 Molecular weight = 259.10amu Principal moments of inertia in cm(-1) A = 0.046221 B = 0.004172 C = 0.003980 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 605.639286 B = 6710.474543 C = 7034.280319 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.746 6.746 2 C 0.473 3.527 3 O -0.736 6.736 4 C -0.179 4.179 5 H 0.101 0.899 6 C -0.125 4.125 7 C 0.164 3.836 8 H 0.118 0.882 9 N -0.703 5.703 10 C 0.712 3.288 11 O -0.582 6.582 12 N -0.658 5.658 13 C 0.215 3.785 14 C -0.144 4.144 15 C 0.018 3.982 16 C -0.118 4.118 17 C 0.198 3.802 18 C 0.152 3.848 19 N -0.461 5.461 20 N -0.308 5.308 21 C -0.106 4.106 22 H 0.070 0.930 23 H 0.067 0.933 24 H 0.412 0.588 25 H 0.420 0.580 26 H 0.169 0.831 27 H 0.203 0.797 28 H 0.203 0.797 29 H 0.090 0.910 30 H 0.080 0.920 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.651 -22.713 -8.518 29.422 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 -0.665 6.665 2 C 0.313 3.687 3 O -0.655 6.655 4 C -0.199 4.199 5 H 0.119 0.881 6 C -0.164 4.164 7 C 0.057 3.943 8 H 0.135 0.865 9 N -0.356 5.356 10 C 0.413 3.587 11 O -0.459 6.459 12 N -0.303 5.303 13 C 0.110 3.890 14 C -0.171 4.171 15 C -0.005 4.005 16 C -0.144 4.144 17 C -0.029 4.029 18 C -0.082 4.082 19 N -0.219 5.219 20 N -0.066 5.066 21 C -0.144 4.144 22 H 0.089 0.911 23 H 0.086 0.914 24 H 0.249 0.751 25 H 0.258 0.742 26 H 0.186 0.814 27 H 0.220 0.780 28 H 0.220 0.780 29 H 0.109 0.891 30 H 0.099 0.901 Dipole moment (debyes) X Y Z Total from point charges 15.712 -23.816 -7.220 29.431 hybrid contribution -0.446 0.733 1.011 1.327 sum 15.266 -23.083 -6.208 28.362 Atomic orbital electron populations 1.90571 1.20666 1.91785 1.63528 1.19264 0.85960 0.88777 0.74713 1.90557 1.74367 1.37417 1.63162 1.23394 0.98792 0.97863 0.99875 0.88101 1.23122 0.97431 0.97822 0.98037 1.21572 0.92911 0.84358 0.95413 0.86452 1.44669 1.70356 1.08462 1.12098 1.15697 0.77563 0.80417 0.84989 1.90878 1.59130 1.82297 1.13632 1.42323 1.66791 1.09700 1.11473 1.17729 0.98468 0.79247 0.93584 1.21331 0.99643 1.02607 0.93567 1.21398 0.88569 0.88981 1.01567 1.22285 1.09288 1.02373 0.80424 1.27608 0.89708 0.91327 0.94244 1.24673 1.02453 0.87567 0.93489 1.87884 0.92941 1.34076 1.07014 1.87983 1.10152 1.01297 1.07141 1.22958 0.96038 0.95378 1.00074 0.91103 0.91392 0.75133 0.74215 0.81436 0.78017 0.78024 0.89126 0.90097 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 117. 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 -0.75 -54.74 17.88 19.02 0.34 -54.40 16 2 C 0.47 30.96 7.47 71.24 0.53 31.49 16 3 O -0.74 -52.64 17.41 19.06 0.33 -52.31 16 4 C -0.18 -8.23 4.10 -11.01 -0.05 -8.27 16 5 H 0.10 4.17 8.14 -2.38 -0.02 4.15 16 6 C -0.13 -4.91 7.34 31.12 0.23 -4.69 16 7 C 0.16 4.89 4.32 45.52 0.20 5.09 16 8 H 0.12 3.32 7.46 -2.39 -0.02 3.30 16 9 N -0.70 -16.40 5.27 -455.29 -2.40 -18.80 16 10 C 0.71 16.40 8.33 179.05 1.49 17.89 16 11 O -0.58 -15.72 13.09 -3.97 -0.05 -15.77 16 12 N -0.66 -12.44 5.36 -312.14 -1.67 -14.11 16 13 C 0.21 3.86 6.64 40.07 0.27 4.13 16 14 C -0.14 -1.82 8.58 22.02 0.19 -1.63 16 15 C 0.02 0.08 9.83 21.91 0.22 0.30 16 16 C -0.12 -0.75 10.27 23.94 0.25 -0.50 16 17 C 0.20 3.47 7.36 44.12 0.32 3.79 16 18 C 0.15 3.28 7.33 44.51 0.33 3.61 16 19 N -0.46 -13.02 18.94 -42.73 -0.81 -13.83 16 20 N -0.31 -7.05 19.05 -43.27 -0.82 -7.87 16 21 C -0.11 -3.83 7.05 31.12 0.22 -3.61 16 22 H 0.07 3.03 8.09 -2.39 -0.02 3.01 16 23 H 0.07 2.56 8.14 -2.39 -0.02 2.54 16 24 H 0.41 7.93 8.72 -92.71 -0.81 7.12 16 25 H 0.42 6.93 8.76 -92.71 -0.81 6.11 16 26 H 0.17 2.48 5.60 -2.91 -0.02 2.47 16 27 H 0.20 -0.90 8.06 -2.91 -0.02 -0.92 16 28 H 0.20 -0.18 8.06 -2.91 -0.02 -0.20 16 29 H 0.09 2.76 8.14 -2.38 -0.02 2.74 16 30 H 0.08 3.24 7.98 -2.39 -0.02 3.22 16 Total: -1.00 -93.26 272.79 -2.69 -95.96 By element: Atomic # 1 Polarization: 35.35 SS G_CDS: -1.80 Total: 33.55 kcal Atomic # 6 Polarization: 43.40 SS G_CDS: 4.19 Total: 47.59 kcal Atomic # 7 Polarization: -48.91 SS G_CDS: -5.71 Total: -54.61 kcal Atomic # 8 Polarization: -123.11 SS G_CDS: 0.62 Total: -122.49 kcal Total: -93.26 -2.69 -95.96 kcal The number of atoms in the molecule is 30 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. REAL300013458621.mol2 31 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 137.019 kcal (2) G-P(sol) polarization free energy of solvation -93.264 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 43.756 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.694 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -95.958 kcal (6) G-S(sol) free energy of system = (1) + (5) 41.061 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.19 seconds