Wall clock time and date at job start Fri Jan 17 2020 01:43:57 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 H 1.09002 * 109.47136 * 129.99954 * 4 2 1 6 6 C 1.53043 * 109.46114 * 249.98093 * 4 2 1 7 7 C 1.50811 * 109.18472 * 166.70639 * 6 4 2 8 8 O 1.21229 * 120.01854 * 145.78556 * 7 6 4 9 9 N 1.34559 * 119.96726 * 325.76543 * 7 6 4 10 10 C 1.46496 * 119.50986 * 184.43160 * 9 7 6 11 11 C 1.50703 * 109.46724 * 89.99910 * 10 9 7 12 12 C 1.38210 * 120.00440 * 270.27626 * 11 10 9 13 13 C 1.38254 * 120.00463 * 180.02562 * 12 11 10 14 14 C 1.38220 * 119.99777 * 359.97438 * 13 12 11 15 15 C 1.38257 * 119.99608 * 359.97438 * 14 13 12 16 Xx 1.81005 * 119.99709 * 179.97438 * 15 14 13 17 16 F 9.91504 * 66.56118 * 159.60918 * 2 1 3 18 17 F 1.60999 * 90.00000 * 315.00053 * 16 15 14 19 18 F 1.60993 * 89.99974 * 134.99768 * 16 15 14 20 19 F 1.61005 * 89.99972 * 44.99779 * 16 15 14 21 20 F 1.60997 * 90.00003 * 224.99990 * 16 15 14 22 21 C 1.38209 * 120.00578 * 359.81718 * 15 14 13 23 22 C 1.34349 * 120.98536 * 4.41510 * 9 7 6 24 23 O 1.21535 * 119.20827 * 192.04140 * 23 9 7 25 24 N 1.34286 * 121.57081 * 12.05038 * 23 9 7 26 25 H 1.08999 * 109.52117 * 286.61537 * 6 4 2 27 26 H 1.09000 * 109.52209 * 46.79720 * 6 4 2 28 27 H 1.08990 * 109.47506 * 210.00239 * 10 9 7 29 28 H 1.09001 * 109.47286 * 330.00665 * 10 9 7 30 29 H 1.08002 * 119.99534 * 359.97438 * 12 11 10 31 30 H 1.07998 * 120.00326 * 179.97438 * 13 12 11 32 31 H 1.07999 * 120.00094 * 179.97438 * 14 13 12 33 32 H 1.07997 * 120.00537 * 180.02562 * 22 15 14 34 33 H 0.96999 * 119.53124 * 185.70297 * 25 23 9 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 1 2.7266 -1.2930 -0.7812 6 6 2.6556 -1.4931 1.3628 7 6 3.1269 -2.9203 1.4868 8 8 4.1500 -3.1712 2.0867 9 7 2.4110 -3.9152 0.9315 10 6 2.8242 -5.3051 1.1403 11 6 2.1546 -5.8478 2.3765 12 6 2.7677 -5.7175 3.6083 13 6 2.1536 -6.2159 4.7423 14 6 0.9263 -6.8440 4.6442 15 6 0.3126 -6.9734 3.4121 16 9 -2.7247 -8.5269 3.1696 17 9 -0.7703 -8.9709 4.2521 18 9 -1.8184 -6.6221 2.3150 19 9 -1.8182 -6.9739 4.5646 20 9 -0.7704 -8.6192 2.0026 21 6 0.9244 -6.4713 2.2791 22 6 1.3227 -3.6529 0.1887 23 8 0.5767 -4.5638 -0.1127 24 7 1.0396 -2.4084 -0.2287 25 1 3.5096 -0.8199 1.4373 26 1 1.9466 -1.2732 2.1610 27 1 2.5340 -5.9040 0.2772 28 1 3.9062 -5.3476 1.2648 29 1 3.7269 -5.2271 3.6848 30 1 2.6329 -6.1145 5.7048 31 1 0.4468 -7.2337 5.5300 32 1 0.4448 -6.5720 1.3167 33 1 0.2046 -2.2378 -0.6920 RHF calculation, no. of doubly occupied orbitals= 64 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300019382949.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:43:57 Heat of formation + Delta-G solvation = 182.803055 kcal Electronic energy + Delta-G solvation = -32940.151334 eV Core-core repulsion = 27167.914267 eV Total energy + Delta-G solvation = -5772.237067 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 341.074 amu Computer time = 27.18 seconds Orbital eigenvalues (eV) -44.38720 -44.24363 -44.19000 -44.09481 -43.52813 -43.08601 -41.08207 -40.01732 -39.84995 -36.77058 -36.41517 -35.07951 -33.33655 -32.47725 -31.76304 -28.59886 -26.09587 -24.83391 -23.97175 -22.89561 -20.79667 -20.04256 -19.18039 -18.79859 -18.23717 -17.68749 -17.10993 -17.04995 -16.64939 -16.20367 -15.80861 -15.78114 -15.53308 -15.25668 -15.24381 -15.09434 -15.05554 -14.96905 -14.76084 -14.57058 -14.21986 -14.17811 -14.16309 -14.02462 -13.90076 -13.73250 -13.62477 -13.62029 -13.40146 -13.24859 -12.94556 -12.84718 -12.28994 -12.14792 -11.93091 -11.48651 -11.40473 -11.08223 -10.81128 -10.71763 -10.50289 -10.45767 -10.36867 -9.64200 -5.25761 -4.80090 -3.13354 -0.75660 -0.57582 0.58070 1.16926 1.84771 1.94406 2.18404 2.64868 2.77792 2.91780 3.25316 3.33841 3.44415 3.59617 3.63387 3.77044 3.92927 3.97619 4.15172 4.32800 4.36270 4.43433 4.48058 4.53192 4.68984 4.70017 4.87051 5.06142 5.12046 5.76578 6.20722 6.29766 7.00548 7.85759 8.14307 Molecular weight = 341.07amu Principal moments of inertia in cm(-1) A = 0.015286 B = 0.003968 C = 0.003553 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1831.274546 B = 7054.804547 C = 7878.513699 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.715 6.715 2 C 0.482 3.518 3 O -0.716 6.716 4 C 0.081 3.919 5 H 0.102 0.898 6 C -0.135 4.135 7 C 0.545 3.455 8 O -0.493 6.493 9 N -0.564 5.564 10 C 0.147 3.853 11 C -0.058 4.058 12 C -0.064 4.064 13 C -0.030 4.030 14 C -0.099 4.099 15 C 0.320 3.680 16 F -0.221 7.221 17 F -0.150 7.150 18 F -0.164 7.164 19 F -0.166 7.166 20 F -0.163 7.163 21 C -0.101 4.101 22 C 0.709 3.291 23 O -0.587 6.587 24 N -0.699 5.699 25 H 0.140 0.860 26 H 0.106 0.894 27 H 0.118 0.882 28 H 0.160 0.840 29 H 0.201 0.799 30 H 0.236 0.764 31 H 0.194 0.806 32 H 0.162 0.838 33 H 0.421 0.579 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.575 -15.499 11.225 24.055 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 -0.631 6.631 2 C 0.318 3.682 3 O -0.633 6.633 4 C -0.027 4.027 5 H 0.120 0.880 6 C -0.175 4.175 7 C 0.335 3.665 8 O -0.365 6.365 9 N -0.310 5.310 10 C 0.027 3.973 11 C -0.059 4.059 12 C -0.081 4.081 13 C -0.046 4.046 14 C -0.117 4.117 15 C 0.315 3.685 16 F -0.221 7.221 17 F -0.149 7.149 18 F -0.162 7.162 19 F -0.164 7.164 20 F -0.162 7.162 21 C -0.119 4.119 22 C 0.410 3.590 23 O -0.465 6.465 24 N -0.357 5.357 25 H 0.158 0.842 26 H 0.124 0.876 27 H 0.136 0.864 28 H 0.178 0.822 29 H 0.218 0.782 30 H 0.252 0.748 31 H 0.211 0.789 32 H 0.179 0.821 33 H 0.261 0.739 Dipole moment (debyes) X Y Z Total from point charges 14.736 -15.702 11.444 24.386 hybrid contribution -2.444 -0.441 -0.921 2.648 sum 12.293 -16.143 10.523 22.857 Atomic orbital electron populations 1.90677 1.19393 1.90627 1.62439 1.18742 0.86211 0.87348 0.75855 1.90689 1.74223 1.35483 1.62895 1.22103 0.92876 0.89334 0.98372 0.88027 1.22015 1.04146 0.93677 0.97643 1.20694 0.82347 0.86933 0.76534 1.90669 1.21792 1.84527 1.39513 1.46111 1.27187 1.09690 1.48055 1.20952 1.02353 0.78409 0.95584 1.20379 0.89171 0.97603 0.98766 1.22337 1.02078 0.94043 0.89655 1.22169 0.87230 0.92347 1.02891 1.22404 0.94038 0.99570 0.95651 1.27765 0.47375 0.96694 0.96653 2.00000 1.99872 1.97271 1.24949 1.99917 1.91886 1.92570 1.30483 1.99926 1.96923 1.81165 1.38225 1.99916 1.97635 1.97641 1.21234 1.99922 1.90804 1.98674 1.26753 1.21834 0.93628 0.96451 1.00006 1.15767 0.81150 0.83368 0.78676 1.90950 1.49549 1.43851 1.62141 1.45256 1.24684 1.05672 1.60043 0.84188 0.87551 0.86376 0.82219 0.78211 0.74808 0.78905 0.82079 0.73922 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 627. 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 -0.71 -44.58 16.82 19.05 0.32 -44.26 16 2 C 0.48 26.57 7.30 71.23 0.52 27.09 16 3 O -0.72 -44.35 18.00 19.04 0.34 -44.01 16 4 C 0.08 3.11 3.58 44.27 0.16 3.27 16 5 H 0.10 3.56 8.14 -2.39 -0.02 3.54 16 6 C -0.13 -4.05 5.59 29.90 0.17 -3.89 16 7 C 0.54 12.88 7.48 87.73 0.66 13.54 16 8 O -0.49 -10.50 16.26 -2.87 -0.05 -10.55 16 9 N -0.56 -13.12 2.53 -777.92 -1.97 -15.09 16 10 C 0.15 2.15 5.13 85.63 0.44 2.59 16 11 C -0.06 -0.78 5.46 -19.86 -0.11 -0.89 16 12 C -0.06 -0.34 9.70 22.27 0.22 -0.13 16 13 C -0.03 -0.06 10.05 22.27 0.22 0.16 16 14 C -0.10 -1.08 8.62 22.27 0.19 -0.89 16 15 C 0.32 7.01 4.82 22.27 0.11 7.12 16 16 F -0.22 -10.01 16.66 44.97 0.75 -9.26 16 17 F -0.15 -4.86 15.32 44.97 0.69 -4.17 16 18 F -0.16 -6.83 15.30 44.97 0.69 -6.14 16 19 F -0.17 -5.87 15.31 44.97 0.69 -5.18 16 20 F -0.16 -6.06 15.32 44.97 0.69 -5.37 16 21 C -0.10 -2.11 7.86 22.27 0.18 -1.93 16 22 C 0.71 22.60 8.19 179.34 1.47 24.07 16 23 O -0.59 -21.10 15.40 -3.82 -0.06 -21.16 16 24 N -0.70 -25.85 5.19 -462.65 -2.40 -28.25 16 25 H 0.14 3.91 8.14 -2.39 -0.02 3.89 16 26 H 0.11 3.34 8.07 -2.39 -0.02 3.32 16 27 H 0.12 1.75 7.49 -2.39 -0.02 1.73 16 28 H 0.16 1.27 7.27 -2.39 -0.02 1.25 16 29 H 0.20 0.18 7.71 -2.91 -0.02 0.16 16 30 H 0.24 -1.90 8.06 -2.91 -0.02 -1.92 16 31 H 0.19 1.62 7.40 -2.91 -0.02 1.60 16 32 H 0.16 4.37 6.46 -2.91 -0.02 4.35 16 33 H 0.42 17.30 7.94 -92.71 -0.74 16.57 16 Total: -1.00 -91.83 312.57 2.99 -88.84 By element: Atomic # 1 Polarization: 35.41 SS G_CDS: -0.92 Total: 34.49 kcal Atomic # 6 Polarization: 65.90 SS G_CDS: 4.21 Total: 70.12 kcal Atomic # 7 Polarization: -38.97 SS G_CDS: -4.37 Total: -43.34 kcal Atomic # 8 Polarization: -120.53 SS G_CDS: 0.56 Total: -119.97 kcal Atomic # 9 Polarization: -33.64 SS G_CDS: 3.50 Total: -30.14 kcal Total: -91.83 2.99 -88.84 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. REAL300019382949.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 271.648 kcal (2) G-P(sol) polarization free energy of solvation -91.835 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 179.813 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.990 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -88.845 kcal (6) G-S(sol) free energy of system = (1) + (5) 182.803 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 27.18 seconds