Wall clock time and date at job start Mon Jan 13 2020 19:06:38 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 1.21578 * 1 3 3 N 1.34779 * 120.00208 * 2 1 4 4 C 1.39935 * 119.99692 * 5.20875 * 3 2 1 5 5 C 1.38847 * 120.06921 * 33.17761 * 4 3 2 6 6 C 1.38130 * 119.92726 * 179.97438 * 5 4 3 7 7 C 1.38260 * 120.07095 * 0.02562 * 6 5 4 8 8 C 1.38300 * 120.14074 * 0.23122 * 7 6 5 9 9 C 1.50705 * 119.96210 * 179.74633 * 8 7 6 10 10 C 1.50698 * 109.46969 * 90.00499 * 9 8 7 11 11 N 1.32102 * 126.53101 * 269.68195 * 10 9 8 12 12 N 1.28946 * 107.64016 * 179.87041 * 11 10 9 13 13 N 1.28787 * 108.88875 * 0.40137 * 12 11 10 14 14 N 1.28937 * 108.89599 * 359.74969 * 13 12 11 15 15 C 1.38092 * 120.07026 * 359.49432 * 8 7 6 16 16 N 1.34772 * 119.99970 * 179.97438 * 2 1 3 17 17 C 1.39170 * 120.00277 * 5.53523 * 16 2 1 18 18 C 1.35171 * 120.00706 * 25.63729 * 17 16 2 19 19 C 1.40111 * 122.28093 * 180.02562 * 18 17 16 20 20 C 1.34675 * 122.50577 * 359.97438 * 19 18 17 21 21 C 1.47639 * 120.35112 * 0.02562 * 20 19 18 22 22 C 1.48116 * 117.50589 * 359.74622 * 21 20 19 23 23 N 1.32248 * 116.67503 * 179.70228 * 22 21 20 24 Xx 1.67112 * 100.50000 * 0.42357 * 23 22 21 25 24 N 1.32737 * 125.96587 * 179.97438 * 21 20 19 26 25 H 0.97000 * 120.00031 * 185.22079 * 3 2 1 27 26 H 1.08003 * 120.03360 * 359.97438 * 5 4 3 28 27 H 1.08006 * 119.96375 * 179.97438 * 6 5 4 29 28 H 1.08002 * 119.92433 * 179.97438 * 7 6 5 30 29 H 1.09005 * 109.46782 * 210.00327 * 9 8 7 31 30 H 1.09001 * 109.46963 * 329.99826 * 9 8 7 32 31 H 1.08001 * 120.03573 * 180.24690 * 15 8 7 33 32 H 0.97005 * 120.00238 * 185.52813 * 16 2 1 34 33 H 1.08002 * 118.85748 * 0.02562 * 18 17 16 35 34 H 1.08002 * 118.75202 * 179.97438 * 19 18 17 36 35 H 1.08001 * 119.82576 * 179.97438 * 20 19 18 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 1.2158 0.0000 0.0000 3 7 1.8897 1.1672 0.0000 4 6 1.1944 2.3766 0.1100 5 6 0.0312 2.4440 0.8652 6 6 -0.6526 3.6394 0.9723 7 6 -0.1802 4.7678 0.3280 8 6 0.9752 4.7026 -0.4293 9 6 1.4834 5.9337 -1.1346 10 6 2.4226 6.6823 -0.2244 11 7 2.0963 7.6347 0.6310 12 7 3.1774 8.0179 1.2202 13 7 4.1688 7.3410 0.7538 14 7 3.7299 6.5154 -0.1340 15 6 1.6665 3.5120 -0.5357 16 7 1.8896 -1.1672 0.0005 17 6 1.1987 -2.3697 -0.1152 18 6 -0.0064 -2.4008 -0.7266 19 6 -0.7430 -3.5841 -0.8690 20 6 -0.3027 -4.7705 -0.4081 21 6 1.0005 -4.8668 0.2790 22 6 1.7883 -3.6216 0.4292 23 7 2.9501 -3.7256 1.0524 24 7 1.5401 -5.9733 0.7754 25 1 2.8567 1.1689 -0.0764 26 1 -0.3385 1.5628 1.3684 27 1 -1.5577 3.6925 1.5592 28 1 -0.7169 5.7012 0.4129 29 1 2.0127 5.6406 -2.0413 30 1 0.6422 6.5757 -1.3964 31 1 2.5709 3.4626 -1.1240 32 1 2.8563 -1.1691 0.0815 33 1 -0.4157 -1.4816 -1.1191 34 1 -1.7003 -3.5434 -1.3672 35 1 -0.9066 -5.6560 -0.5411 RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300020232015.mol2 36 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 19:06:38 Heat of formation + Delta-G solvation = 235.895217 kcal Electronic energy + Delta-G solvation = -26124.557370 eV Core-core repulsion = 22084.036798 eV Total energy + Delta-G solvation = -4040.520572 eV No. of doubly occupied orbitals = 59 Molecular weight (most abundant/longest-lived isotopes) = 319.110 amu Computer time = 5.75 seconds Orbital eigenvalues (eV) -43.31488 -42.32853 -40.47891 -39.40913 -36.67904 -36.12944 -35.12680 -34.32723 -32.98086 -32.83381 -31.40494 -30.72696 -29.32032 -27.70987 -26.61862 -24.46617 -23.50725 -22.88057 -22.52472 -22.14719 -21.59929 -20.97392 -19.60596 -18.75401 -17.76332 -17.04689 -16.93777 -16.66751 -16.57379 -16.38789 -15.92558 -15.72004 -15.61614 -15.01083 -14.83275 -14.71755 -14.27608 -14.06458 -14.01544 -13.62067 -13.42894 -13.36594 -13.01954 -12.62975 -12.57282 -12.29247 -11.97527 -11.83932 -11.56727 -11.31065 -11.20871 -11.01225 -10.65743 -10.63459 -9.93058 -9.66479 -9.25228 -9.16196 -8.86998 -2.83089 -1.33655 0.29902 0.44700 0.51422 0.94927 1.10149 1.72558 2.18132 2.24140 2.42125 2.54453 2.82599 2.88319 3.31675 3.53028 3.90150 3.96974 3.97314 4.05229 4.17031 4.20386 4.34840 4.44308 4.53004 4.54497 4.63528 4.75056 4.84914 4.97930 5.05869 5.17552 5.23994 5.25906 5.32943 5.37242 5.44062 5.58138 5.64687 5.67696 5.79651 5.81013 5.97757 6.11953 6.34108 6.51855 7.06301 9.06958 Molecular weight = 319.11amu Principal moments of inertia in cm(-1) A = 0.027568 B = 0.002576 C = 0.002437 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1015.442312 B =10866.504638 C =11486.668060 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.561 6.561 2 C 0.711 3.289 3 N -0.665 5.665 4 C 0.154 3.846 5 C -0.130 4.130 6 C -0.101 4.101 7 C -0.130 4.130 8 C -0.061 4.061 9 C 0.035 3.965 10 C 0.074 3.926 11 N -0.405 5.405 12 N -0.224 5.224 13 N -0.223 5.223 14 N -0.403 5.403 15 C -0.134 4.134 16 N -0.654 5.654 17 C 0.213 3.787 18 C -0.138 4.138 19 C 0.016 3.984 20 C -0.114 4.114 21 C 0.198 3.802 22 C 0.153 3.847 23 N -0.461 5.461 24 N -0.305 5.305 25 H 0.422 0.578 26 H 0.138 0.862 27 H 0.149 0.851 28 H 0.126 0.874 29 H 0.096 0.904 30 H 0.096 0.904 31 H 0.132 0.868 32 H 0.422 0.578 33 H 0.168 0.832 34 H 0.203 0.797 35 H 0.203 0.797 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -14.768 -26.076 -8.590 31.174 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 -0.438 6.438 2 C 0.413 3.587 3 N -0.312 5.312 4 C 0.060 3.940 5 C -0.150 4.150 6 C -0.119 4.119 7 C -0.148 4.148 8 C -0.063 4.063 9 C -0.006 4.006 10 C -0.209 4.209 11 N -0.269 5.269 12 N -0.216 5.216 13 N -0.215 5.215 14 N -0.267 5.267 15 C -0.155 4.155 16 N -0.299 5.299 17 C 0.108 3.892 18 C -0.165 4.165 19 C -0.007 4.007 20 C -0.140 4.140 21 C -0.029 4.029 22 C -0.081 4.081 23 N -0.219 5.219 24 N -0.063 5.063 25 H 0.261 0.739 26 H 0.155 0.845 27 H 0.167 0.833 28 H 0.144 0.856 29 H 0.115 0.885 30 H 0.115 0.885 31 H 0.150 0.850 32 H 0.260 0.740 33 H 0.185 0.815 34 H 0.220 0.780 35 H 0.220 0.780 Dipole moment (debyes) X Y Z Total from point charges -13.043 -26.882 -6.581 30.595 hybrid contribution 0.711 0.363 -0.367 0.878 sum -12.333 -26.519 -6.948 30.060 Atomic orbital electron populations 1.90912 1.11448 1.85662 1.55734 1.15639 0.85268 0.80017 0.77778 1.42352 1.11143 1.02459 1.75291 1.17331 0.94697 0.84256 0.97736 1.21178 0.95736 0.98945 0.99121 1.21222 1.00417 0.91415 0.98842 1.21248 0.96595 0.99276 0.97722 1.19583 0.94927 0.93647 0.98175 1.18607 0.95599 0.92226 0.94151 1.25963 0.92079 0.99973 1.02873 1.74556 1.24589 1.15670 1.12042 1.77895 0.94088 1.24856 1.24711 1.77882 1.25930 1.07459 1.10262 1.74533 1.11023 1.22852 1.18323 1.20803 1.01362 0.91830 1.01510 1.42236 1.11530 1.02252 1.73927 1.17642 0.94697 0.80216 0.96645 1.21304 0.93813 1.02071 0.99283 1.21396 0.99861 0.88725 0.90724 1.22301 0.84022 1.02517 1.05185 1.27625 0.92480 0.92737 0.90107 1.24636 0.93382 0.89278 1.00838 1.87903 1.06309 1.27575 1.00124 1.87999 1.08318 0.97649 1.12333 0.73943 0.84465 0.83327 0.85580 0.88549 0.88531 0.85011 0.74020 0.81475 0.78009 0.78028 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 114. 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 -0.56 -12.85 11.19 -3.96 -0.04 -12.90 16 2 C 0.71 13.94 8.07 179.06 1.44 15.38 16 3 N -0.66 -13.61 5.35 -317.19 -1.70 -15.31 16 4 C 0.15 4.20 6.28 38.15 0.24 4.44 16 5 C -0.13 -3.57 8.66 22.39 0.19 -3.37 16 6 C -0.10 -2.78 10.04 22.25 0.22 -2.55 16 7 C -0.13 -4.16 9.70 22.29 0.22 -3.95 16 8 C -0.06 -2.14 5.11 -19.88 -0.10 -2.24 16 9 C 0.03 1.34 5.97 29.10 0.17 1.51 16 10 C 0.07 3.94 7.60 138.59 1.05 5.00 16 11 N -0.40 -23.96 12.43 -51.30 -0.64 -24.60 16 12 N -0.22 -14.25 13.47 37.02 0.50 -13.75 16 13 N -0.22 -14.18 13.47 37.02 0.50 -13.68 16 14 N -0.40 -23.64 12.43 -51.30 -0.64 -24.28 16 15 C -0.13 -4.17 9.62 22.39 0.22 -3.96 16 16 N -0.65 -10.29 5.36 -312.16 -1.67 -11.96 16 17 C 0.21 3.21 6.63 40.07 0.27 3.47 16 18 C -0.14 -1.36 8.57 22.02 0.19 -1.17 16 19 C 0.02 0.03 9.83 21.91 0.22 0.25 16 20 C -0.11 -0.49 10.27 23.94 0.25 -0.25 16 21 C 0.20 3.06 7.36 44.12 0.32 3.38 16 22 C 0.15 2.93 7.33 44.51 0.33 3.26 16 23 N -0.46 -12.04 18.96 -42.74 -0.81 -12.85 16 24 N -0.31 -6.45 19.05 -43.27 -0.82 -7.28 16 25 H 0.42 6.63 8.84 -92.71 -0.82 5.81 16 26 H 0.14 3.61 6.40 -2.91 -0.02 3.59 16 27 H 0.15 3.24 8.06 -2.91 -0.02 3.22 16 28 H 0.13 3.94 8.06 -2.91 -0.02 3.92 16 29 H 0.10 3.33 8.09 -2.38 -0.02 3.31 16 30 H 0.10 3.38 8.08 -2.39 -0.02 3.36 16 31 H 0.13 3.86 8.06 -2.91 -0.02 3.83 16 32 H 0.42 5.66 8.79 -92.70 -0.82 4.84 16 33 H 0.17 2.00 5.64 -2.91 -0.02 1.98 16 34 H 0.20 -1.30 8.06 -2.91 -0.02 -1.32 16 35 H 0.20 -0.54 8.06 -2.91 -0.02 -0.56 16 Total: -1.00 -83.49 318.87 -1.93 -85.42 By element: Atomic # 1 Polarization: 33.82 SS G_CDS: -1.83 Total: 31.99 kcal Atomic # 6 Polarization: 13.98 SS G_CDS: 5.22 Total: 19.21 kcal Atomic # 7 Polarization: -118.43 SS G_CDS: -5.28 Total: -123.71 kcal Atomic # 8 Polarization: -12.85 SS G_CDS: -0.04 Total: -12.90 kcal Total: -83.49 -1.93 -85.42 kcal The number of atoms in the molecule is 35 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. REAL300020232015.mol2 36 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 321.312 kcal (2) G-P(sol) polarization free energy of solvation -83.489 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 237.824 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.928 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -85.417 kcal (6) G-S(sol) free energy of system = (1) + (5) 235.895 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.75 seconds