Wall clock time and date at job start Thu Jan 16 2020 20:06:41 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 1.53006 * 1 3 3 H 1.09000 * 109.47050 * 2 1 4 4 O 1.42895 * 109.47000 * 120.00235 * 2 1 3 5 5 C 1.52999 * 109.46623 * 239.99904 * 2 1 3 6 6 H 1.09000 * 109.47486 * 299.99829 * 5 2 1 7 7 N 1.46505 * 109.47266 * 60.00137 * 5 2 1 8 8 S 1.65592 * 119.99876 * 214.99684 * 7 5 2 9 9 O 1.42101 * 106.40156 * 178.54181 * 8 7 5 10 10 O 1.42098 * 106.40440 * 311.45766 * 8 7 5 11 11 C 1.76196 * 107.21952 * 65.00229 * 8 7 5 12 12 C 1.38243 * 119.99603 * 270.26991 * 11 8 7 13 13 C 1.38229 * 119.99773 * 179.97438 * 12 11 8 14 14 C 1.38235 * 120.00147 * 359.97438 * 13 12 11 15 Xx 1.81003 * 120.00118 * 179.97438 * 14 13 12 16 15 F 8.78764 * 41.33078 * 199.48750 * 2 1 3 17 16 F 1.61007 * 89.99987 * 134.99804 * 15 14 13 18 17 F 1.60999 * 89.99981 * 315.00030 * 15 14 13 19 18 F 1.60992 * 90.00051 * 224.99985 * 15 14 13 20 19 F 1.61009 * 89.99861 * 44.99938 * 15 14 13 21 20 C 1.38232 * 120.00097 * 359.95193 * 14 13 12 22 21 C 1.38231 * 120.00270 * 89.99816 * 11 8 7 23 22 C 1.50706 * 109.46953 * 179.97438 * 5 2 1 24 23 O 1.21925 * 119.99798 * 89.99806 * 23 5 2 25 24 O 1.21926 * 120.00070 * 270.00327 * 23 5 2 26 25 H 1.09001 * 109.47002 * 299.99734 * 1 2 3 27 26 H 1.08993 * 109.46955 * 60.00171 * 1 2 3 28 27 H 1.09000 * 109.47050 * 179.97438 * 1 2 3 29 28 H 0.96696 * 114.00485 * 299.99339 * 4 2 1 30 29 H 0.97001 * 119.99942 * 34.99626 * 7 5 2 31 30 H 1.08003 * 119.99996 * 359.97438 * 12 11 8 32 31 H 1.08003 * 120.00243 * 179.97438 * 13 12 11 33 32 H 1.08004 * 120.00214 * 180.02562 * 21 14 13 34 33 H 1.07998 * 120.00181 * 0.20900 * 22 11 8 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 1.5301 0.0000 0.0000 3 1 1.8934 1.0277 0.0000 4 8 2.0064 -0.6737 1.1667 5 6 2.0399 -0.7213 -1.2493 6 1 1.6766 -1.7490 -1.2493 7 7 1.5516 -0.0307 -2.4455 8 16 1.1577 -0.8984 -3.7997 9 8 0.6923 0.0422 -4.7577 10 8 2.2452 -1.7805 -4.0414 11 6 -0.2229 -1.9122 -3.3864 12 6 -0.0205 -3.1808 -2.8758 13 6 -1.1036 -3.9760 -2.5511 14 6 -2.3890 -3.5023 -2.7363 15 9 -5.0687 -5.4710 -1.9360 16 9 -4.5103 -3.2904 -1.5857 17 9 -3.1042 -5.7971 -3.0375 18 9 -4.5189 -4.1399 -3.6981 19 9 -3.0955 -4.9476 -0.9250 20 6 -2.5913 -2.2332 -3.2453 21 6 -1.5082 -1.4368 -3.5673 22 6 3.5470 -0.7208 -1.2496 23 8 4.1570 -1.6349 -0.7217 24 8 4.1562 0.1938 -1.7779 25 1 -0.3633 0.5138 0.8900 26 1 -0.3633 0.5138 -0.8899 27 1 -0.3633 -1.0277 -0.0005 28 1 1.7211 -0.2702 1.9979 29 1 1.4589 0.9349 -2.4442 30 1 0.9837 -3.5507 -2.7307 31 1 -0.9456 -4.9673 -2.1526 32 1 -3.5956 -1.8630 -3.3896 33 1 -1.6663 -0.4453 -3.9652 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300017247994.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 20:06:41 Heat of formation + Delta-G solvation = 147.306464 kcal Electronic energy + Delta-G solvation = -32928.350878 eV Core-core repulsion = 27091.385191 eV Total energy + Delta-G solvation = -5836.965687 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 352.051 amu Computer time = 17.24 seconds Orbital eigenvalues (eV) -43.85387 -41.17410 -40.78830 -40.19712 -40.17205 -40.11720 -40.06238 -40.02673 -39.21321 -38.84662 -37.83393 -37.47295 -32.66117 -32.46563 -32.35348 -29.81417 -24.33186 -24.19407 -24.17464 -23.09489 -22.22265 -20.26436 -20.04768 -19.58830 -18.94555 -18.87175 -18.52820 -17.87785 -17.07020 -16.41488 -16.26595 -16.17701 -15.81765 -15.27805 -14.96654 -14.69243 -14.42499 -14.00869 -13.94737 -13.90670 -13.88092 -13.64025 -13.48275 -13.26412 -12.97608 -12.74173 -12.64353 -11.86571 -11.73085 -11.54443 -11.41876 -10.95798 -10.91268 -10.90954 -10.64702 -10.43108 -10.24654 -10.16430 -9.83177 -9.67976 -9.37611 -9.33370 -9.32478 -8.26538 -5.70904 -2.76653 -2.07294 -1.05897 -0.76933 -0.39627 -0.23285 0.19465 0.41229 1.51858 1.68408 1.77845 2.11988 2.33315 2.53917 3.14213 3.23950 3.24609 3.34865 3.52992 3.73538 3.75060 3.89765 4.24435 4.28238 4.39457 4.46117 4.54580 4.57331 4.59255 4.60371 5.23687 5.25364 5.44664 6.45389 Molecular weight = 352.05amu Principal moments of inertia in cm(-1) A = 0.014876 B = 0.004042 C = 0.003683 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1881.823047 B = 6925.561193 C = 7601.339203 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.194 4.194 2 C 0.119 3.881 3 H 0.184 0.816 4 O -0.558 6.558 5 C 0.235 3.765 6 H 0.263 0.737 7 N -0.883 5.883 8 S 2.706 3.294 9 O -0.875 6.875 10 O -0.896 6.896 11 C -0.718 4.718 12 C 0.038 3.962 13 C -0.175 4.175 14 C 0.488 3.512 15 F -0.350 7.350 16 F -0.566 7.566 17 F -0.587 7.587 18 F -0.588 7.588 19 F -0.564 7.564 20 C -0.179 4.179 21 C 0.059 3.941 22 C 0.535 3.465 23 O -0.238 6.238 24 O -0.249 6.249 25 H 0.142 0.858 26 H 0.122 0.878 27 H 0.073 0.927 28 H 0.441 0.559 29 H 0.487 0.513 30 H 0.233 0.767 31 H 0.132 0.868 32 H 0.130 0.870 33 H 0.233 0.767 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 46.641 40.354 6.512 62.018 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 -0.252 4.252 2 C 0.057 3.943 3 H 0.201 0.799 4 O -0.374 6.374 5 C 0.097 3.903 6 H 0.278 0.722 7 N -0.651 5.651 8 S 2.792 3.208 9 O -0.865 6.865 10 O -0.886 6.886 11 C -0.802 4.802 12 C 0.020 3.980 13 C -0.194 4.194 14 C 0.477 3.523 15 F -0.350 7.350 16 F -0.564 7.564 17 F -0.584 7.584 18 F -0.585 7.585 19 F -0.561 7.561 20 C -0.198 4.198 21 C 0.041 3.959 22 C 0.336 3.664 23 O -0.123 6.123 24 O -0.138 6.138 25 H 0.160 0.840 26 H 0.140 0.860 27 H 0.092 0.908 28 H 0.301 0.699 29 H 0.337 0.663 30 H 0.250 0.750 31 H 0.150 0.850 32 H 0.148 0.852 33 H 0.249 0.751 Dipole moment (debyes) X Y Z Total from point charges 48.077 39.855 5.285 62.672 hybrid contribution -3.084 -1.743 1.086 3.705 sum 44.993 38.112 6.371 59.309 Atomic orbital electron populations 1.23529 0.84955 1.06780 1.09973 1.23499 0.91860 0.98435 0.80548 0.79922 1.86404 1.75064 1.58475 1.17435 1.27783 0.62152 1.09169 0.91188 0.72192 1.58567 1.48885 1.28002 1.29687 1.02942 0.72775 0.73317 0.71761 1.93801 1.81069 1.61049 1.50565 1.93801 1.50231 1.64718 1.79841 1.30924 1.15692 1.10998 1.22568 1.21375 0.97950 0.89314 0.89395 1.21814 0.88144 1.04543 1.04898 1.25732 0.62761 0.76988 0.86786 2.00000 1.74725 1.65745 1.94554 1.99877 1.91473 1.66527 1.98474 1.99881 1.76851 1.82109 1.99531 1.99881 1.91435 1.81445 1.85755 1.99877 1.75686 1.93107 1.87461 1.21870 1.04156 0.91197 1.02552 1.21338 0.85814 0.99829 0.88904 1.22735 0.80649 0.85497 0.77539 1.91499 1.18157 1.45581 1.57047 1.91459 1.17594 1.46008 1.58718 0.84038 0.86000 0.90780 0.69863 0.66276 0.75034 0.84975 0.85173 0.75066 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 399. 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 -0.19 3.23 9.38 71.98 0.67 3.91 16 2 C 0.12 -2.73 3.26 30.60 0.10 -2.63 16 3 H 0.18 -6.14 8.14 -2.39 -0.02 -6.15 16 4 O -0.56 9.64 12.93 -148.98 -1.93 7.72 16 5 C 0.24 -4.48 2.43 44.25 0.11 -4.37 16 6 H 0.26 -5.58 7.21 -2.39 -0.02 -5.60 16 7 N -0.88 18.06 4.37 -172.51 -0.75 17.30 16 8 S 2.71 -15.41 5.65 -56.49 -0.32 -15.73 16 9 O -0.88 1.17 17.28 -128.00 -2.21 -1.05 16 10 O -0.90 1.33 17.05 -128.00 -2.18 -0.85 16 11 C -0.72 -7.37 5.82 22.27 0.13 -7.24 16 12 C 0.04 0.72 8.88 22.27 0.20 0.92 16 13 C -0.18 -8.41 8.62 22.27 0.19 -8.22 16 14 C 0.49 32.65 4.82 22.27 0.11 32.76 16 15 F -0.35 -41.47 16.66 44.97 0.75 -40.72 16 16 F -0.57 -58.38 15.31 44.97 0.69 -57.70 16 17 F -0.59 -62.80 15.31 44.97 0.69 -62.12 16 18 F -0.59 -63.12 15.31 44.97 0.69 -62.44 16 19 F -0.56 -57.95 15.32 44.97 0.69 -57.26 16 20 C -0.18 -8.70 8.62 22.27 0.19 -8.51 16 21 C 0.06 1.18 9.52 22.27 0.21 1.39 16 22 C 0.54 -7.41 6.88 71.24 0.49 -6.92 16 23 O -0.24 1.62 17.99 19.04 0.34 1.96 16 24 O -0.25 3.17 17.59 19.03 0.33 3.50 16 25 H 0.14 -2.58 8.14 -2.39 -0.02 -2.60 16 26 H 0.12 -2.60 7.60 -2.39 -0.02 -2.62 16 27 H 0.07 -0.52 8.14 -2.39 -0.02 -0.54 16 28 H 0.44 -10.42 9.08 -74.06 -0.67 -11.09 16 29 H 0.49 -15.27 8.84 -96.75 -0.85 -16.13 16 30 H 0.23 0.76 7.62 -2.91 -0.02 0.74 16 31 H 0.13 7.54 7.40 -2.91 -0.02 7.52 16 32 H 0.13 7.55 7.40 -2.91 -0.02 7.53 16 33 H 0.23 1.23 7.62 -2.91 -0.02 1.21 16 Total: -1.00 -291.51 326.20 -2.52 -294.03 By element: Atomic # 1 Polarization: -26.03 SS G_CDS: -1.71 Total: -27.74 kcal Atomic # 6 Polarization: -1.32 SS G_CDS: 2.40 Total: 1.09 kcal Atomic # 7 Polarization: 18.06 SS G_CDS: -0.75 Total: 17.30 kcal Atomic # 8 Polarization: 16.93 SS G_CDS: -5.64 Total: 11.28 kcal Atomic # 9 Polarization: -283.74 SS G_CDS: 3.50 Total: -280.24 kcal Atomic # 16 Polarization: -15.41 SS G_CDS: -0.32 Total: -15.73 kcal Total: -291.51 -2.52 -294.03 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. REAL300017247994.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 441.340 kcal (2) G-P(sol) polarization free energy of solvation -291.514 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 149.826 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.519 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -294.033 kcal (6) G-S(sol) free energy of system = (1) + (5) 147.306 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.24 seconds