Wall clock time and date at job start Mon Jan 13 2020 21:45:03 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 C 2 2 C 1.52997 * 1 3 3 C 1.53002 * 109.47170 * 2 1 4 4 C 1.52997 * 109.47439 * 120.00165 * 2 1 3 5 5 C 1.50707 * 109.46983 * 59.99691 * 4 2 1 6 6 O 1.21921 * 119.99633 * 120.00069 * 5 4 2 7 7 O 1.21921 * 119.99982 * 300.00452 * 5 4 2 8 8 C 1.50700 * 109.47200 * 179.97438 * 4 2 1 9 9 O 1.21281 * 120.00222 * 359.97438 * 8 4 2 10 10 N 1.34774 * 120.00106 * 180.02562 * 8 4 2 11 11 C 1.39672 * 120.00282 * 184.53098 * 10 8 4 12 12 C 1.37836 * 119.65270 * 144.77907 * 11 10 8 13 13 C 1.40284 * 119.57095 * 179.97438 * 12 11 10 14 14 C 1.40770 * 120.97396 * 180.02562 * 13 12 11 15 15 C 1.35719 * 119.99272 * 179.97438 * 14 13 12 16 16 C 1.40468 * 120.84864 * 0.02562 * 15 14 13 17 Xx 1.56994 * 119.72443 * 179.97438 * 16 15 14 18 17 O 1.42001 * 120.00293 * 179.97438 * 17 16 15 19 18 O 1.42006 * 120.00025 * 359.96745 * 17 16 15 20 19 C 1.38436 * 120.56107 * 359.97052 * 16 15 14 21 20 C 1.40185 * 119.50053 * 0.02562 * 20 16 15 22 21 C 1.40760 * 120.98845 * 180.22225 * 21 20 16 23 22 C 1.35864 * 119.89764 * 180.24780 * 22 21 20 24 23 H 1.09003 * 109.46625 * 299.99964 * 1 2 3 25 24 H 1.08998 * 109.47215 * 59.99613 * 1 2 3 26 25 H 1.08993 * 109.47429 * 180.02562 * 1 2 3 27 26 H 1.09003 * 109.46625 * 240.00036 * 2 1 3 28 27 H 1.09007 * 109.47091 * 300.00247 * 3 2 1 29 28 H 1.08997 * 109.47308 * 60.00013 * 3 2 1 30 29 H 1.09000 * 109.46899 * 180.02562 * 3 2 1 31 30 H 1.08997 * 109.46747 * 299.99807 * 4 2 1 32 31 H 0.97004 * 119.99837 * 4.52408 * 10 8 4 33 32 H 1.08005 * 120.21257 * 359.97038 * 12 11 10 34 33 H 1.08000 * 120.00131 * 359.97438 * 14 13 12 35 34 H 1.08006 * 119.57684 * 179.97438 * 15 14 13 36 35 H 0.96699 * 114.00030 * 179.97438 * 18 17 16 37 36 H 0.96698 * 114.00490 * 180.02562 * 19 17 16 38 37 H 1.08005 * 120.25446 * 180.02562 * 20 16 15 39 38 H 1.08001 * 120.04879 * 0.02981 * 22 21 20 40 39 H 1.08001 * 119.55102 * 179.78101 * 23 22 21 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 2.0400 -0.7213 1.2492 5 6 1.5376 -2.1421 1.2492 6 8 2.3300 -3.0688 1.2491 7 8 0.3390 -2.3649 1.2491 8 6 3.5470 -0.7218 1.2488 9 8 4.1534 -0.1973 0.3388 10 7 4.2210 -1.3059 2.2592 11 6 5.6145 -1.2246 2.3084 12 6 6.2492 -1.1249 3.5278 13 6 7.6489 -1.0439 3.5752 14 6 8.3274 -0.9418 4.8043 15 6 9.6823 -0.8651 4.8270 16 6 10.4249 -0.8856 3.6348 17 8 12.7478 -0.8155 2.4903 18 8 12.6514 -0.6917 4.9448 19 6 9.7874 -0.9853 2.4101 20 6 8.3886 -1.0657 2.3644 21 6 7.7085 -1.1726 1.1367 22 6 6.3519 -1.2440 1.1180 23 1 -0.3633 0.5139 0.8900 24 1 -0.3633 0.5139 -0.8899 25 1 -0.3634 -1.0276 0.0005 26 1 1.8932 -0.5139 -0.8900 27 1 1.6766 1.9564 -0.8900 28 1 1.6767 1.9564 0.8899 29 1 3.1300 1.4425 -0.0005 30 1 1.6767 -0.2074 2.1391 31 1 3.7382 -1.7828 2.9525 32 1 5.6726 -1.1092 4.4410 33 1 7.7700 -0.9245 5.7292 34 1 10.1960 -0.7865 5.7738 35 1 13.7032 -0.7544 2.6261 36 1 13.6147 -0.6408 4.8789 37 1 10.3633 -1.0010 1.4965 38 1 8.2641 -1.1943 0.2108 39 1 5.8356 -1.3223 0.1726 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 No. of singly occupied orbitals= 1 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 REAL300009850679.mol2 40 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 21:45:03 Heat of formation + Delta-G solvation = -50.080295 kcal Electronic energy + Delta-G solvation = -26059.090096 eV Core-core repulsion = 21972.433886 eV Total energy + Delta-G solvation = -4086.656210 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 303.134 amu Computer time = 2.80 seconds Orbital eigenvalues (eV) -42.23862 -41.31543 -39.53779 -38.03936 -36.26196 -35.44624 -34.83963 -33.94446 -33.13863 -32.57075 -31.39083 -30.48450 -28.88502 -27.88165 -24.85237 -24.26202 -23.41798 -22.19302 -21.67549 -20.17881 -19.13402 -18.58264 -17.95628 -17.42119 -17.11994 -16.64173 -16.10315 -15.93070 -15.77204 -15.71674 -15.53611 -15.20546 -15.13816 -14.93767 -14.74132 -14.40793 -14.17250 -13.86405 -13.65858 -13.45803 -13.21043 -13.05434 -12.89451 -12.36071 -12.26342 -11.98848 -11.66284 -11.62326 -11.32244 -11.20214 -11.14953 -10.71622 -10.28216 -10.18965 -10.09990 -9.75994 -9.48321 -9.05814 -6.57506 -2.87412 -1.09624 -0.64169 0.51778 1.22543 1.67001 2.01801 2.63638 2.88532 2.95255 3.10937 3.28320 3.42320 3.61291 3.66467 3.91541 3.97356 4.02172 4.04452 4.21494 4.27213 4.37321 4.47071 4.55012 4.57802 4.62792 4.73430 4.75870 4.85066 4.85689 4.98802 5.01872 5.12826 5.14863 5.18336 5.24011 5.32410 5.44686 5.67599 5.74199 6.27605 6.42807 6.61091 7.04025 7.99014 8.29027 Molecular weight = 303.13amu Principal moments of inertia in cm(-1) A = 0.029836 B = 0.003123 C = 0.003020 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 938.225529 B = 8962.470898 C = 9269.322733 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.146 4.146 2 C -0.060 4.060 3 C -0.142 4.142 4 C -0.168 4.168 5 C 0.491 3.509 6 O -0.719 6.719 7 O -0.706 6.706 8 C 0.550 3.450 9 O -0.544 6.544 10 N -0.657 5.657 11 C 0.171 3.829 12 C -0.126 4.126 13 C -0.029 4.029 14 C -0.013 4.013 15 C -0.114 4.114 16 C 0.319 3.681 17 O -0.753 6.753 18 O -0.732 6.732 19 C -0.071 4.071 20 C -0.037 4.037 21 C -0.069 4.069 22 C -0.115 4.115 23 H 0.057 0.943 24 H 0.065 0.935 25 H 0.053 0.947 26 H 0.039 0.961 27 H 0.065 0.935 28 H 0.061 0.939 29 H 0.066 0.934 30 H 0.117 0.883 31 H 0.422 0.578 32 H 0.181 0.819 33 H 0.224 0.776 34 H 0.186 0.814 35 H 0.331 0.669 36 H 0.334 0.666 37 H 0.179 0.821 38 H 0.164 0.836 39 H 0.128 0.872 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.922 7.636 7.562 13.351 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 C -0.203 4.203 2 C -0.079 4.079 3 C -0.199 4.199 4 C -0.191 4.191 5 C 0.328 3.672 6 O -0.637 6.637 7 O -0.623 6.623 8 C 0.340 3.660 9 O -0.422 6.422 10 N -0.299 5.299 11 C 0.075 3.925 12 C -0.147 4.147 13 C -0.030 4.030 14 C -0.030 4.030 15 C -0.132 4.132 16 C 0.314 3.686 17 O -0.584 6.584 18 O -0.564 6.564 19 C -0.089 4.089 20 C -0.038 4.038 21 C -0.087 4.087 22 C -0.135 4.135 23 H 0.076 0.924 24 H 0.084 0.916 25 H 0.072 0.928 26 H 0.058 0.942 27 H 0.084 0.916 28 H 0.080 0.920 29 H 0.085 0.915 30 H 0.134 0.866 31 H 0.260 0.740 32 H 0.198 0.802 33 H 0.241 0.759 34 H 0.203 0.797 35 H 0.166 0.834 36 H 0.168 0.832 37 H 0.196 0.804 38 H 0.181 0.819 39 H 0.145 0.855 Dipole moment (debyes) X Y Z Total from point charges 6.546 7.541 6.839 12.103 hybrid contribution 2.246 -0.275 -0.155 2.268 sum 8.792 7.266 6.684 13.220 Atomic orbital electron populations 1.21943 0.94030 1.02930 1.01444 1.20596 0.96492 0.96623 0.94180 1.21969 1.02331 0.93456 1.02186 1.22505 0.91252 1.02533 1.02792 1.18452 0.85900 0.87102 0.75733 1.90656 1.61706 1.48257 1.63051 1.90584 1.21919 1.87481 1.62333 1.20518 0.90073 0.74943 0.80472 1.90515 1.70417 1.46111 1.35143 1.43485 1.04894 1.53203 1.28358 1.18300 0.83049 0.96142 0.95032 1.21137 0.92455 1.03600 0.97470 1.18269 0.93654 0.98281 0.92797 1.21489 0.87054 0.95038 0.99406 1.21358 0.90743 1.02829 0.98223 1.28596 0.32406 1.12201 0.95441 1.93464 1.23641 1.99563 1.41782 1.93456 1.23394 1.99591 1.39941 1.21765 0.91000 0.97717 0.98372 1.17596 0.86233 1.04849 0.95138 1.21028 0.92969 0.97343 0.97349 1.21193 0.94320 0.99145 0.98825 0.92375 0.91646 0.92785 0.94210 0.91611 0.91998 0.91522 0.86551 0.73972 0.80158 0.75924 0.79727 0.83419 0.83173 0.80358 0.81897 0.85461 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 C -0.15 -5.60 8.69 71.98 0.63 -4.98 16 2 C -0.06 -2.36 2.14 -10.79 -0.02 -2.38 16 3 C -0.14 -4.46 8.87 71.98 0.64 -3.82 16 4 C -0.17 -7.14 2.26 -12.29 -0.03 -7.17 16 5 C 0.49 27.61 7.19 71.24 0.51 28.12 16 6 O -0.72 -43.99 16.19 19.05 0.31 -43.68 16 7 O -0.71 -44.05 14.99 19.05 0.29 -43.77 16 8 C 0.55 21.40 6.19 87.66 0.54 21.94 16 9 O -0.54 -21.80 11.05 -3.03 -0.03 -21.84 16 10 N -0.66 -21.07 4.77 -303.59 -1.45 -22.52 16 11 C 0.17 4.40 6.28 38.23 0.24 4.64 16 12 C -0.13 -2.01 9.69 22.67 0.22 -1.79 16 13 C -0.03 -0.41 5.74 -21.25 -0.12 -0.53 16 14 C -0.01 -0.10 9.73 22.31 0.22 0.12 16 15 C -0.11 -1.52 9.65 22.23 0.21 -1.31 16 16 C 0.32 6.94 9.78 22.86 0.22 7.16 16 17 O -0.75 -28.61 17.19 -127.47 -2.19 -30.80 16 18 O -0.73 -26.35 17.20 -127.47 -2.19 -28.54 16 19 C -0.07 -1.33 9.49 22.79 0.22 -1.12 16 20 C -0.04 -0.65 5.74 -21.28 -0.12 -0.77 16 21 C -0.07 -1.36 9.74 22.34 0.22 -1.15 16 22 C -0.12 -3.10 8.58 22.16 0.19 -2.91 16 23 H 0.06 2.02 8.14 -2.39 -0.02 2.00 16 24 H 0.06 2.09 8.14 -2.39 -0.02 2.07 16 25 H 0.05 2.55 5.50 -2.39 -0.01 2.54 16 26 H 0.04 1.75 8.10 -2.39 -0.02 1.74 16 27 H 0.06 1.80 8.14 -2.38 -0.02 1.78 16 28 H 0.06 1.69 8.14 -2.39 -0.02 1.67 16 29 H 0.07 2.24 5.51 -2.39 -0.01 2.23 16 30 H 0.12 4.36 8.14 -2.39 -0.02 4.34 16 31 H 0.42 12.94 8.32 -92.71 -0.77 12.17 16 32 H 0.18 1.58 8.06 -2.91 -0.02 1.56 16 33 H 0.22 -0.40 8.06 -2.91 -0.02 -0.42 16 34 H 0.19 2.23 7.73 -2.91 -0.02 2.21 16 35 H 0.33 11.01 8.90 -74.06 -0.66 10.35 16 36 H 0.33 10.53 8.90 -74.06 -0.66 9.87 16 37 H 0.18 3.39 7.73 -2.91 -0.02 3.36 16 38 H 0.16 2.49 8.06 -2.91 -0.02 2.47 16 39 H 0.13 4.22 6.18 -2.91 -0.02 4.20 16 Total: -1.00 -89.06 332.92 -3.88 -92.94 By element: Atomic # 1 Polarization: 66.50 SS G_CDS: -2.37 Total: 64.13 kcal Atomic # 6 Polarization: 30.30 SS G_CDS: 3.76 Total: 34.07 kcal Atomic # 7 Polarization: -21.07 SS G_CDS: -1.45 Total: -22.52 kcal Atomic # 8 Polarization: -164.79 SS G_CDS: -3.82 Total: -168.62 kcal Total: -89.06 -3.88 -92.94 kcal The number of atoms in the molecule is 39 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. REAL300009850679.mol2 40 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 42.855 kcal (2) G-P(sol) polarization free energy of solvation -89.059 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -46.205 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.876 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -92.935 kcal (6) G-S(sol) free energy of system = (1) + (5) -50.080 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.80 seconds