Wall clock time and date at job start Tue Jan 14 2020 11:18:49 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 1.21925 * 1 3 3 O 1.21921 * 120.00253 * 2 1 4 4 C 1.50703 * 119.99879 * 179.97438 * 2 1 3 5 5 H 1.09005 * 109.52248 * 19.92017 * 4 2 1 6 6 C 1.53034 * 109.49854 * 140.00230 * 4 2 1 7 7 C 1.53042 * 109.53072 * 181.31009 * 6 4 2 8 8 C 1.53188 * 109.31033 * 298.64156 * 7 6 4 9 9 N 1.46931 * 108.77541 * 54.63315 * 8 7 6 10 10 C 1.34777 * 120.63182 * 126.41293 * 9 8 7 11 11 O 1.21582 * 120.00069 * 174.96818 * 10 9 8 12 12 N 1.34782 * 119.99662 * 354.97003 * 10 9 8 13 13 C 1.39188 * 119.99368 * 184.82384 * 12 10 9 14 14 C 1.35159 * 120.01584 * 327.65928 * 13 12 10 15 15 C 1.40125 * 122.28414 * 180.02562 * 14 13 12 16 16 C 1.34672 * 122.50318 * 359.97438 * 15 14 13 17 17 C 1.47647 * 120.35433 * 359.97438 * 16 15 14 18 18 C 1.48117 * 117.49898 * 359.73072 * 17 16 15 19 19 N 1.32253 * 116.67520 * 180.30288 * 18 17 16 20 Xx 1.67112 * 100.49923 * 0.25610 * 19 18 17 21 20 N 1.32728 * 125.97027 * 180.02562 * 17 16 15 22 21 C 1.46918 * 118.73849 * 306.39019 * 9 8 7 23 22 H 1.08996 * 109.46267 * 61.29683 * 6 4 2 24 23 H 1.09002 * 109.45848 * 301.32206 * 6 4 2 25 24 H 1.09000 * 109.49480 * 58.58620 * 7 6 4 26 25 H 1.08995 * 109.50324 * 178.65706 * 7 6 4 27 26 H 1.09002 * 109.58603 * 174.41452 * 8 7 6 28 27 H 1.09002 * 109.58798 * 294.84735 * 8 7 6 29 28 H 0.96999 * 120.00287 * 4.82211 * 12 10 9 30 29 H 1.07997 * 118.85523 * 0.02562 * 14 13 12 31 30 H 1.07998 * 118.74379 * 179.97438 * 15 14 13 32 31 H 1.07998 * 119.82544 * 179.97438 * 16 15 14 33 32 H 1.09005 * 109.59017 * 173.39556 * 22 9 8 34 33 H 1.09000 * 109.58826 * 293.82150 * 22 9 8 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 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 1 1.3184 -2.1037 -0.3491 6 6 3.1852 -1.1954 -0.9267 7 6 3.9325 -2.5307 -0.9520 8 6 4.4307 -2.8592 0.4589 9 7 3.2894 -2.8238 1.3836 10 6 3.0193 -3.8757 2.1817 11 8 2.1294 -3.8002 3.0067 12 7 3.7358 -5.0113 2.0653 13 6 3.3928 -6.1307 2.8181 14 6 2.8582 -5.9790 4.0502 15 6 2.4962 -7.0721 4.8487 16 6 2.6548 -8.3471 4.4451 17 6 3.2279 -8.6436 3.1172 18 6 3.6072 -7.4939 2.2638 19 7 4.1131 -7.7780 1.0754 20 7 3.4324 -9.8524 2.6085 21 6 2.4486 -1.6196 1.4221 22 1 3.8514 -0.4134 -0.5624 23 1 2.8507 -0.9474 -1.9340 24 1 3.2597 -3.3177 -1.2926 25 1 4.7822 -2.4594 -1.6309 26 1 4.8764 -3.8539 0.4666 27 1 5.1724 -2.1217 0.7655 28 1 4.4904 -5.0486 1.4569 29 1 2.7048 -4.9807 4.4325 30 1 2.0740 -6.8849 5.8250 31 1 2.3611 -9.1571 5.0963 32 1 1.5865 -1.7962 2.0653 33 1 3.0287 -0.7810 1.8072 RHF calculation, no. of doubly occupied orbitals= 52 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 REAL300013458619.mol2 34 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 11:18:49 Heat of formation + Delta-G solvation = 22.548591 kcal Electronic energy + Delta-G solvation = -22531.987877 eV Core-core repulsion = 18903.223481 eV Total energy + Delta-G solvation = -3628.764395 eV No. of doubly occupied orbitals = 52 Molecular weight (most abundant/longest-lived isotopes) = 273.113 amu Computer time = 2.41 seconds Orbital eigenvalues (eV) -42.21811 -40.42173 -39.55627 -38.14347 -36.41211 -35.19392 -34.96223 -34.03326 -32.83561 -32.05528 -29.58240 -26.90543 -26.24714 -25.13437 -23.23324 -22.12769 -22.01588 -20.45404 -19.99678 -19.47342 -18.09327 -17.24663 -16.81797 -16.58809 -16.54427 -16.24779 -15.98038 -15.78007 -15.38474 -14.98035 -14.85993 -14.74457 -14.25642 -14.12203 -14.02471 -13.78877 -13.25822 -13.00661 -12.55227 -12.49826 -12.08729 -11.98763 -11.82830 -11.59724 -11.33747 -11.06193 -10.41719 -10.31770 -9.96465 -9.49088 -9.21397 -8.91893 -2.81857 -1.31904 0.51996 0.93379 1.11778 1.78303 2.37506 2.42562 2.75075 2.96624 3.34523 3.54672 3.66978 3.81167 3.88399 4.03604 4.15964 4.17565 4.19522 4.29786 4.49833 4.56858 4.63653 4.67437 4.72179 4.79498 4.85571 4.97650 5.05831 5.18300 5.21304 5.26628 5.29370 5.40294 5.43034 5.61291 5.81334 6.53902 7.12048 7.95288 8.28416 Molecular weight = 273.11amu Principal moments of inertia in cm(-1) A = 0.030265 B = 0.004844 C = 0.004462 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 924.934518 B = 5779.067935 C = 6273.828926 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.745 6.745 2 C 0.479 3.521 3 O -0.723 6.723 4 C -0.153 4.153 5 H 0.055 0.945 6 C -0.093 4.093 7 C -0.124 4.124 8 C 0.105 3.895 9 N -0.612 5.612 10 C 0.708 3.292 11 O -0.589 6.589 12 N -0.656 5.656 13 C 0.201 3.799 14 C -0.124 4.124 15 C 0.005 3.995 16 C -0.105 4.105 17 C 0.195 3.805 18 C 0.157 3.843 19 N -0.446 5.446 20 N -0.318 5.318 21 C 0.166 3.834 22 H 0.066 0.934 23 H 0.046 0.954 24 H 0.059 0.941 25 H 0.113 0.887 26 H 0.105 0.895 27 H 0.098 0.902 28 H 0.419 0.581 29 H 0.162 0.838 30 H 0.202 0.798 31 H 0.205 0.795 32 H 0.070 0.930 33 H 0.072 0.928 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.443 -18.687 12.128 25.045 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 -0.664 6.664 2 C 0.318 3.682 3 O -0.641 6.641 4 C -0.175 4.175 5 H 0.074 0.926 6 C -0.131 4.131 7 C -0.162 4.162 8 C -0.017 4.017 9 N -0.348 5.348 10 C 0.410 3.590 11 O -0.468 6.468 12 N -0.305 5.305 13 C 0.096 3.904 14 C -0.151 4.151 15 C -0.018 4.018 16 C -0.130 4.130 17 C -0.034 4.034 18 C -0.078 4.078 19 N -0.203 5.203 20 N -0.075 5.075 21 C 0.042 3.958 22 H 0.085 0.915 23 H 0.065 0.935 24 H 0.078 0.922 25 H 0.131 0.869 26 H 0.123 0.877 27 H 0.117 0.883 28 H 0.260 0.740 29 H 0.179 0.821 30 H 0.219 0.781 31 H 0.222 0.778 32 H 0.089 0.911 33 H 0.090 0.910 Dipole moment (debyes) X Y Z Total from point charges 11.478 -19.935 10.604 25.329 hybrid contribution -0.243 0.665 -0.463 0.845 sum 11.235 -19.270 10.141 24.503 Atomic orbital electron populations 1.90595 1.20694 1.91582 1.63509 1.19020 0.85784 0.88371 0.75014 1.90564 1.74123 1.36685 1.62687 1.22305 0.98796 0.98693 0.97672 0.92624 1.21246 0.95347 0.98626 0.97859 1.21923 1.01239 0.95782 0.97255 1.22053 0.87217 1.03904 0.88480 1.47368 1.31694 1.14885 1.40805 1.15733 0.81233 0.80200 0.81814 1.90874 1.35004 1.82164 1.38725 1.42409 1.33332 1.08470 1.46299 1.17682 1.03095 0.79551 0.90033 1.21326 0.99444 1.03063 0.91266 1.21388 0.90364 0.89503 1.00580 1.22343 1.02837 1.00416 0.87414 1.27442 0.87491 0.92399 0.96050 1.24897 0.99071 0.89100 0.94690 1.87847 1.00420 1.28875 1.03149 1.87971 1.24497 1.02653 0.92402 1.20958 0.94203 0.85388 0.95201 0.91544 0.93523 0.92196 0.86913 0.87740 0.88345 0.73968 0.82058 0.78118 0.77784 0.91141 0.91001 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 72. 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 -0.74 -55.55 18.00 19.04 0.34 -55.21 16 2 C 0.48 31.67 7.00 71.24 0.50 32.17 16 3 O -0.72 -50.99 17.31 19.05 0.33 -50.66 16 4 C -0.15 -7.50 2.73 -11.47 -0.03 -7.53 16 5 H 0.06 2.80 8.14 -2.38 -0.02 2.78 16 6 C -0.09 -3.63 4.87 30.62 0.15 -3.48 16 7 C -0.12 -3.24 6.08 30.67 0.19 -3.05 16 8 C 0.11 2.36 6.43 86.36 0.56 2.92 16 9 N -0.61 -19.09 2.97 -836.96 -2.49 -21.58 16 10 C 0.71 21.24 8.13 179.05 1.46 22.70 16 11 O -0.59 -20.79 13.00 -3.97 -0.05 -20.84 16 12 N -0.66 -15.06 5.25 -312.13 -1.64 -16.70 16 13 C 0.20 4.24 6.56 40.07 0.26 4.50 16 14 C -0.12 -2.00 8.58 22.02 0.19 -1.81 16 15 C 0.00 0.04 9.83 21.91 0.22 0.25 16 16 C -0.10 -0.87 10.27 23.94 0.25 -0.62 16 17 C 0.19 3.73 7.36 44.12 0.32 4.06 16 18 C 0.16 3.68 7.34 44.51 0.33 4.01 16 19 N -0.45 -13.01 19.00 -42.73 -0.81 -13.82 16 20 N -0.32 -7.70 19.04 -43.27 -0.82 -8.52 16 21 C 0.17 6.96 5.68 86.35 0.49 7.45 16 22 H 0.07 2.66 7.92 -2.39 -0.02 2.64 16 23 H 0.05 1.91 8.14 -2.39 -0.02 1.89 16 24 H 0.06 1.64 8.14 -2.39 -0.02 1.62 16 25 H 0.11 2.15 8.14 -2.39 -0.02 2.14 16 26 H 0.10 1.64 5.56 -2.39 -0.01 1.62 16 27 H 0.10 1.90 8.14 -2.39 -0.02 1.88 16 28 H 0.42 8.00 6.28 -92.71 -0.58 7.42 16 29 H 0.16 3.12 5.81 -2.91 -0.02 3.10 16 30 H 0.20 -0.32 8.06 -2.91 -0.02 -0.34 16 31 H 0.21 0.15 8.06 -2.91 -0.02 0.12 16 32 H 0.07 3.26 7.04 -2.38 -0.02 3.24 16 33 H 0.07 3.02 8.14 -2.39 -0.02 3.00 16 Total: -1.00 -93.57 283.01 -1.08 -94.66 By element: Atomic # 1 Polarization: 31.93 SS G_CDS: -0.81 Total: 31.12 kcal Atomic # 6 Polarization: 56.68 SS G_CDS: 4.87 Total: 61.55 kcal Atomic # 7 Polarization: -54.86 SS G_CDS: -5.76 Total: -60.62 kcal Atomic # 8 Polarization: -127.33 SS G_CDS: 0.62 Total: -126.70 kcal Total: -93.57 -1.08 -94.66 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. REAL300013458619.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 117.204 kcal (2) G-P(sol) polarization free energy of solvation -93.571 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 23.633 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.084 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -94.655 kcal (6) G-S(sol) free energy of system = (1) + (5) 22.549 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.42 seconds