Wall clock time and date at job start Mon Jan 13 2020 21:07:55 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 N 1.46505 * 1 3 3 C 1.46495 * 119.99922 * 2 1 4 4 C 1.50700 * 109.47330 * 90.00084 * 3 2 1 5 5 C 1.38215 * 120.00165 * 270.27542 * 4 3 2 6 6 C 1.38251 * 120.00258 * 180.02562 * 5 4 3 7 7 C 1.38222 * 119.99689 * 359.97050 * 6 5 4 8 8 C 1.38251 * 120.00172 * 359.97438 * 7 6 5 9 Xx 1.81007 * 120.00105 * 179.97438 * 8 7 6 10 9 F 7.25609 * 136.05987 * 81.64887 * 2 1 3 11 10 F 1.61007 * 89.99811 * 314.99752 * 9 8 7 12 11 F 1.60997 * 89.99971 * 135.00028 * 9 8 7 13 12 F 1.60994 * 89.99791 * 44.99665 * 9 8 7 14 13 F 1.61002 * 89.99991 * 225.00025 * 9 8 7 15 14 C 1.38217 * 120.00327 * 359.81188 * 8 7 6 16 15 C 1.34774 * 119.99814 * 179.97438 * 2 1 3 17 16 O 1.21278 * 119.99839 * 183.97573 * 16 2 1 18 17 C 1.50705 * 120.00268 * 3.97576 * 16 2 1 19 18 C 1.52997 * 109.47249 * 289.90831 * 18 16 2 20 19 C 1.53003 * 109.47125 * 49.90275 * 18 16 2 21 20 C 1.50693 * 109.47134 * 169.90259 * 18 16 2 22 21 O 1.21925 * 120.00304 * 0.02562 * 21 18 16 23 22 O 1.21928 * 120.00123 * 180.02562 * 21 18 16 24 23 H 1.08998 * 109.46976 * 84.77835 * 1 2 3 25 24 H 1.09003 * 109.47108 * 204.78306 * 1 2 3 26 25 H 1.09006 * 109.46866 * 324.77822 * 1 2 3 27 26 H 1.09001 * 109.46847 * 210.00191 * 3 2 1 28 27 H 1.08994 * 109.47342 * 329.99845 * 3 2 1 29 28 H 1.07999 * 119.99445 * 359.97342 * 5 4 3 30 29 H 1.07999 * 120.00450 * 179.97438 * 6 5 4 31 30 H 1.08003 * 119.99749 * 179.97438 * 7 6 5 32 31 H 1.07998 * 120.00185 * 179.97438 * 15 8 7 33 32 H 1.09006 * 109.47131 * 40.53191 * 19 18 16 34 33 H 1.08998 * 109.47796 * 160.54058 * 19 18 16 35 34 H 1.09010 * 109.46524 * 280.54161 * 19 18 16 36 35 H 1.09005 * 109.47193 * 59.99942 * 20 18 16 37 36 H 1.08991 * 109.47474 * 180.02562 * 20 18 16 38 37 H 1.09000 * 109.46864 * 300.00662 * 20 18 16 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 7 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4487 1.7038 1.4208 5 6 1.5246 2.4970 2.0743 6 6 1.7553 2.8966 3.3776 7 6 2.9098 2.5023 4.0272 8 6 3.8337 1.7078 3.3739 9 9 6.6899 0.7313 4.9817 10 9 5.5486 2.6918 4.7736 11 9 5.1432 -0.3078 3.6751 12 9 4.4847 0.8284 5.5351 13 9 6.2072 1.5556 2.9136 14 6 3.6010 1.3047 2.0725 15 6 2.1389 -1.1672 0.0005 16 8 3.3495 -1.1684 0.0733 17 6 1.3881 -2.4708 -0.0894 18 6 0.6277 -2.7125 1.2161 19 6 0.3966 -2.4091 -1.2531 20 6 2.3627 -3.5970 -0.3190 21 8 3.5564 -3.3629 -0.4016 22 8 1.9576 -4.7423 -0.4223 23 1 -0.3633 0.0935 -1.0234 24 1 -0.3633 -0.9330 0.4308 25 1 -0.3633 0.8396 0.5927 26 1 3.1499 1.1383 -0.5139 27 1 1.6085 2.0283 -0.5138 28 1 0.6227 2.8054 1.5665 29 1 1.0334 3.5168 3.8881 30 1 3.0903 2.8148 5.0452 31 1 4.3229 0.6844 1.5620 32 1 0.1931 -1.7748 1.5624 33 1 -0.1661 -3.4397 1.0450 34 1 1.3146 -3.0953 1.9710 35 1 0.9383 -2.2369 -2.1832 36 1 -0.1467 -3.3517 -1.3178 37 1 -0.3083 -1.5945 -1.0870 RHF calculation, no. of doubly occupied orbitals= 63 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009700690.mol2 38 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 21:07:55 Heat of formation + Delta-G solvation = 223.698519 kcal Electronic energy + Delta-G solvation = -32198.681146 eV Core-core repulsion = 26757.702585 eV Total energy + Delta-G solvation = -5440.978561 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 328.111 amu Computer time = 21.88 seconds Orbital eigenvalues (eV) -44.70160 -44.30654 -44.08420 -43.83962 -43.50201 -41.82095 -40.87571 -39.13157 -36.88690 -35.46603 -34.70707 -32.96343 -32.34097 -28.62507 -28.18609 -27.32100 -24.45862 -23.79321 -23.14361 -21.24485 -19.22762 -18.23585 -17.55573 -17.29156 -16.78960 -16.71495 -16.00969 -15.89127 -15.56412 -15.48416 -15.33473 -15.23276 -14.95617 -14.84405 -14.64798 -14.59279 -14.40909 -14.23034 -14.18289 -14.16473 -14.11119 -13.97711 -13.61067 -13.48982 -13.30114 -13.27450 -13.19395 -13.07726 -13.02991 -12.76578 -12.60204 -12.49602 -12.07308 -12.06845 -11.78758 -11.19402 -10.82237 -10.69708 -10.43454 -10.16033 -10.11936 -9.64226 -9.28532 -5.37869 -4.88441 -2.95805 -0.63991 -0.45427 1.76631 1.82895 2.30781 2.70782 3.01579 3.12052 3.45668 3.54721 3.66117 3.72340 3.86836 3.95546 4.21109 4.26525 4.34272 4.36457 4.45232 4.60606 4.66542 4.70812 4.72255 4.78342 4.83678 4.87796 4.90925 5.00519 5.17919 5.23167 5.25640 5.33930 5.67798 6.38984 7.41005 8.09792 8.44663 Molecular weight = 328.11amu Principal moments of inertia in cm(-1) A = 0.014480 B = 0.004925 C = 0.004147 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1933.290700 B = 5683.988761 C = 6749.913806 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.043 3.957 2 N -0.612 5.612 3 C 0.149 3.851 4 C -0.049 4.049 5 C -0.054 4.054 6 C -0.029 4.029 7 C -0.112 4.112 8 C 0.339 3.661 9 F -0.096 7.096 10 F -0.204 7.204 11 F -0.123 7.123 12 F -0.190 7.190 13 F -0.277 7.277 14 C -0.127 4.127 15 C 0.516 3.484 16 O -0.546 6.546 17 C -0.151 4.151 18 C -0.115 4.115 19 C -0.130 4.130 20 C 0.472 3.528 21 O -0.714 6.714 22 O -0.741 6.741 23 H 0.085 0.915 24 H 0.083 0.917 25 H 0.126 0.874 26 H 0.063 0.937 27 H 0.176 0.824 28 H 0.234 0.766 29 H 0.243 0.757 30 H 0.189 0.811 31 H 0.132 0.868 32 H 0.113 0.887 33 H 0.077 0.923 34 H 0.013 0.987 35 H 0.029 0.971 36 H 0.054 0.946 37 H 0.134 0.866 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -20.169 27.107 5.041 34.161 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 -0.097 4.097 2 N -0.347 5.347 3 C 0.027 3.973 4 C -0.050 4.050 5 C -0.071 4.071 6 C -0.045 4.045 7 C -0.130 4.130 8 C 0.335 3.665 9 F -0.096 7.096 10 F -0.203 7.203 11 F -0.122 7.122 12 F -0.189 7.189 13 F -0.275 7.275 14 C -0.146 4.146 15 C 0.304 3.696 16 O -0.420 6.420 17 C -0.156 4.156 18 C -0.172 4.172 19 C -0.187 4.187 20 C 0.310 3.690 21 O -0.630 6.630 22 O -0.661 6.661 23 H 0.104 0.896 24 H 0.101 0.899 25 H 0.144 0.856 26 H 0.081 0.919 27 H 0.193 0.807 28 H 0.250 0.750 29 H 0.259 0.741 30 H 0.205 0.795 31 H 0.150 0.850 32 H 0.131 0.869 33 H 0.096 0.904 34 H 0.032 0.968 35 H 0.048 0.952 36 H 0.073 0.927 37 H 0.152 0.848 Dipole moment (debyes) X Y Z Total from point charges -19.269 26.792 4.959 33.372 hybrid contribution 2.783 -1.672 0.599 3.302 sum -16.486 25.119 5.558 30.556 Atomic orbital electron populations 1.22825 0.76282 1.05957 1.04623 1.47975 1.08751 1.03314 1.74648 1.20764 0.99899 0.86811 0.89816 1.20923 0.88736 0.97206 0.98179 1.22457 0.99227 0.91308 0.94091 1.22336 0.90798 0.97532 0.93831 1.22483 0.89695 0.95483 1.05303 1.27721 0.51145 1.03294 0.84369 1.99965 1.64854 1.52014 1.92738 1.99908 1.76281 1.45476 1.98645 1.99949 1.76243 1.97788 1.38198 1.99927 1.86361 1.74681 1.57918 1.99929 1.95547 1.38933 1.93132 1.21993 1.00498 1.01625 0.90460 1.20714 0.87428 0.86123 0.75341 1.90761 1.16549 1.87035 1.47641 1.21666 0.98943 0.94090 1.00947 1.21735 0.98883 1.03785 0.92826 1.22155 0.97734 1.04723 0.94067 1.18980 0.86913 0.87192 0.75885 1.90712 1.22327 1.88365 1.61578 1.90556 1.83927 1.26995 1.64590 0.89627 0.89899 0.85632 0.91870 0.80704 0.75008 0.74095 0.79455 0.84996 0.86864 0.90421 0.96779 0.95203 0.92662 0.84773 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 489. 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 0.04 0.40 8.25 127.77 1.05 1.46 16 2 N -0.61 -13.87 2.85 -851.13 -2.42 -16.30 16 3 C 0.15 2.31 5.52 85.63 0.47 2.78 16 4 C -0.05 -0.68 5.46 -19.86 -0.11 -0.78 16 5 C -0.05 0.03 9.70 22.27 0.22 0.24 16 6 C -0.03 0.03 10.05 22.27 0.22 0.25 16 7 C -0.11 -1.39 8.62 22.27 0.19 -1.20 16 8 C 0.34 9.09 4.82 22.27 0.11 9.19 16 9 F -0.10 -4.62 16.66 44.97 0.75 -3.88 16 10 F -0.20 -7.79 15.32 44.97 0.69 -7.10 16 11 F -0.12 -6.08 15.30 44.97 0.69 -5.39 16 12 F -0.19 -7.38 15.31 44.97 0.69 -6.69 16 13 F -0.28 -13.08 15.32 44.97 0.69 -12.39 16 14 C -0.13 -3.48 8.17 22.27 0.18 -3.30 16 15 C 0.52 22.00 6.41 87.66 0.56 22.57 16 16 O -0.55 -30.88 13.15 20.31 0.27 -30.62 16 17 C -0.15 -7.04 0.66 -53.67 -0.04 -7.08 16 18 C -0.12 -4.34 8.04 71.98 0.58 -3.76 16 19 C -0.13 -4.62 7.87 71.98 0.57 -4.06 16 20 C 0.47 32.71 6.61 71.23 0.47 33.18 16 21 O -0.71 -56.87 15.13 26.43 0.40 -56.47 16 22 O -0.74 -55.32 17.71 19.03 0.34 -54.98 16 23 H 0.09 0.51 7.15 -2.39 -0.02 0.49 16 24 H 0.08 1.08 3.29 -2.39 -0.01 1.07 16 25 H 0.13 -0.33 8.11 -2.38 -0.02 -0.35 16 26 H 0.06 1.56 7.42 -2.39 -0.02 1.54 16 27 H 0.18 0.25 8.02 -2.39 -0.02 0.23 16 28 H 0.23 -3.02 8.06 -2.91 -0.02 -3.05 16 29 H 0.24 -3.08 8.06 -2.91 -0.02 -3.11 16 30 H 0.19 2.00 7.40 -2.91 -0.02 1.98 16 31 H 0.13 5.26 6.77 -2.91 -0.02 5.24 16 32 H 0.11 2.75 5.49 -2.38 -0.01 2.74 16 33 H 0.08 2.72 7.98 -2.39 -0.02 2.70 16 34 H 0.01 0.60 7.98 -2.38 -0.02 0.58 16 35 H 0.03 1.14 8.14 -2.38 -0.02 1.12 16 36 H 0.05 2.08 8.07 -2.39 -0.02 2.06 16 37 H 0.13 2.79 3.74 -2.39 -0.01 2.78 16 Total: -1.00 -134.56 322.63 6.30 -128.26 By element: Atomic # 1 Polarization: 16.32 SS G_CDS: -0.27 Total: 16.05 kcal Atomic # 6 Polarization: 45.02 SS G_CDS: 4.48 Total: 49.50 kcal Atomic # 7 Polarization: -13.87 SS G_CDS: -2.42 Total: -16.30 kcal Atomic # 8 Polarization: -143.07 SS G_CDS: 1.00 Total: -142.07 kcal Atomic # 9 Polarization: -38.95 SS G_CDS: 3.50 Total: -35.45 kcal Total: -134.56 6.30 -128.26 kcal The number of atoms in the molecule is 37 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. REAL300009700690.mol2 38 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 351.958 kcal (2) G-P(sol) polarization free energy of solvation -134.556 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 217.402 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 6.297 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -128.260 kcal (6) G-S(sol) free energy of system = (1) + (5) 223.699 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 21.88 seconds