Wall clock time and date at job start Mon Jan 13 2020 19:14:00 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 1.53000 * 1 3 3 C 1.50694 * 109.87570 * 2 1 4 4 O 1.21924 * 119.99833 * 125.86024 * 3 2 1 5 5 O 1.21925 * 120.00562 * 305.86405 * 3 2 1 6 6 C 1.54328 * 109.88236 * 238.82771 * 2 1 3 7 7 C 1.55163 * 102.94112 * 262.77964 * 6 2 1 8 8 C 1.54915 * 101.57896 * 324.49270 * 7 6 2 9 9 N 1.47025 * 109.88392 * 121.02251 * 2 1 3 10 10 S 1.65604 * 125.64279 * 300.45293 * 9 2 1 11 11 O 1.42092 * 106.39871 * 209.35360 * 10 9 2 12 12 O 1.42101 * 106.40268 * 342.27509 * 10 9 2 13 13 C 1.76199 * 107.21531 * 95.81434 * 10 9 2 14 14 C 1.38215 * 120.00082 * 264.52846 * 13 10 9 15 15 C 1.38254 * 120.00094 * 179.97438 * 14 13 10 16 16 C 1.38217 * 120.00143 * 359.97438 * 15 14 13 17 17 C 1.38257 * 119.99856 * 359.97401 * 16 15 14 18 Xx 1.81001 * 119.99980 * 179.97438 * 17 16 15 19 18 F 8.56074 * 79.96094 * 140.55437 * 2 1 3 20 19 F 1.61004 * 90.00018 * 314.99938 * 18 17 16 21 20 F 1.61001 * 89.99670 * 135.00063 * 18 17 16 22 21 F 1.61001 * 89.99863 * 45.00025 * 18 17 16 23 22 F 1.61004 * 89.99824 * 225.00141 * 18 17 16 24 23 C 1.38218 * 120.00076 * 359.81431 * 17 16 15 25 24 H 1.08997 * 109.46821 * 298.98325 * 1 2 3 26 25 H 1.08997 * 109.46855 * 58.98152 * 1 2 3 27 26 H 1.08999 * 109.47064 * 178.97935 * 1 2 3 28 27 H 1.09005 * 110.72002 * 21.14169 * 6 2 1 29 28 H 1.08998 * 110.72246 * 144.41313 * 6 2 1 30 29 H 1.08996 * 111.00697 * 82.57030 * 7 6 2 31 30 H 1.08998 * 110.99727 * 206.42344 * 7 6 2 32 31 H 1.08995 * 110.36010 * 155.85103 * 8 7 6 33 32 H 1.08991 * 110.36558 * 278.17319 * 8 7 6 34 33 H 1.08000 * 119.99676 * 359.97438 * 14 13 10 35 34 H 1.08003 * 119.99835 * 179.97438 * 15 14 13 36 35 H 1.07999 * 120.00040 * 179.97438 * 16 15 14 37 36 H 1.07998 * 120.00041 * 179.97438 * 24 17 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 6 1.5300 0.0000 0.0000 3 6 2.0423 1.4172 0.0000 4 8 2.8313 1.7802 0.8558 5 8 1.6679 2.2009 -0.8557 6 6 2.0549 -0.7512 -1.2417 7 6 2.3518 -2.1705 -0.6895 8 6 2.8568 -1.8489 0.7393 9 7 2.0301 -0.7126 1.1848 10 16 1.7168 -0.3056 2.7592 11 8 2.8410 -0.7337 3.5155 12 8 1.2579 1.0391 2.7424 13 6 0.3553 -1.2895 3.2912 14 6 -0.9287 -0.7811 3.2342 15 6 -1.9970 -1.5533 3.6511 16 6 -1.7812 -2.8338 4.1244 17 6 -0.4969 -3.3427 4.1805 18 9 0.0377 -6.5096 5.3558 19 9 -1.2160 -4.7340 6.0286 20 9 0.7878 -5.3046 3.5734 21 9 -1.4490 -5.5546 3.9175 22 9 1.0208 -4.4840 5.6845 23 6 0.5708 -2.5724 3.7596 24 1 -0.3633 0.4980 0.8990 25 1 -0.3633 0.5296 -0.8807 26 1 -0.3633 -1.0275 -0.0183 27 1 1.2918 -0.7917 -2.0191 28 1 2.9657 -0.2854 -1.6179 29 1 1.4451 -2.7746 -0.6567 30 1 3.1269 -2.6636 -1.2761 31 1 2.7088 -2.7062 1.3958 32 1 3.9091 -1.5659 0.7148 33 1 -1.0974 0.2193 2.8639 34 1 -3.0003 -1.1558 3.6069 35 1 -2.6157 -3.4368 4.4505 36 1 1.5740 -2.9697 3.8038 RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300008066192.mol2 37 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 19:14:00 Heat of formation + Delta-G solvation = 205.867920 kcal Electronic energy + Delta-G solvation = -35208.509314 eV Core-core repulsion = 29409.001475 eV Total energy + Delta-G solvation = -5799.507839 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 15.00 seconds Orbital eigenvalues (eV) -43.92621 -41.61291 -40.94516 -40.74949 -40.13643 -40.12201 -40.05167 -39.98121 -39.45805 -38.62525 -37.99339 -33.91638 -33.37415 -32.96993 -32.05619 -28.07125 -25.82421 -24.74119 -23.83463 -23.63502 -23.02566 -21.08888 -20.10321 -19.17540 -18.84264 -18.64587 -18.22794 -17.97107 -17.46526 -17.10768 -16.32141 -16.00342 -15.45017 -15.35185 -14.78025 -14.65654 -14.55044 -14.31091 -14.16558 -14.01039 -13.99065 -13.85996 -13.73178 -13.58050 -13.53852 -13.30671 -12.77584 -12.57505 -12.34739 -12.11244 -12.05611 -11.66491 -11.33209 -11.03343 -10.97820 -10.83668 -10.68631 -10.48547 -10.30203 -10.10255 -9.95688 -9.74219 -9.60585 -9.24898 -8.65279 -8.51764 -5.55501 -2.79359 -2.24489 -1.07399 -0.87892 -0.15514 -0.13081 0.34342 0.52738 1.40592 1.71261 1.83742 2.08676 2.11146 2.49435 2.95963 3.31751 3.37138 3.42837 3.47282 3.55043 3.73964 3.76900 3.97565 4.01476 4.14796 4.16634 4.22108 4.28174 4.33013 4.49460 4.64611 4.68432 4.73003 4.81823 4.86355 5.06819 5.27338 5.33346 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.016432 B = 0.004104 C = 0.003950 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1703.633352 B = 6820.216167 C = 7086.484811 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.182 4.182 2 C 0.236 3.764 3 C 0.551 3.449 4 O -0.329 6.329 5 O -0.268 6.268 6 C -0.111 4.111 7 C -0.118 4.118 8 C 0.026 3.974 9 N -0.785 5.785 10 S 2.682 3.318 11 O -0.919 6.919 12 O -0.875 6.875 13 C -0.651 4.651 14 C -0.016 4.016 15 C -0.064 4.064 16 C -0.095 4.095 17 C 0.397 3.603 18 F -0.280 7.280 19 F -0.605 7.605 20 F -0.570 7.570 21 F -0.582 7.582 22 F -0.598 7.598 23 C -0.053 4.053 24 H 0.115 0.885 25 H 0.197 0.803 26 H 0.201 0.799 27 H 0.215 0.785 28 H 0.165 0.835 29 H 0.117 0.883 30 H 0.160 0.840 31 H 0.123 0.877 32 H 0.176 0.824 33 H 0.246 0.754 34 H 0.232 0.768 35 H 0.129 0.871 36 H 0.134 0.866 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.372 41.057 -42.024 59.096 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 -0.237 4.237 2 C 0.117 3.883 3 C 0.353 3.647 4 O -0.217 6.217 5 O -0.154 6.154 6 C -0.149 4.149 7 C -0.156 4.156 8 C -0.093 4.093 9 N -0.620 5.620 10 S 2.774 3.226 11 O -0.910 6.910 12 O -0.866 6.866 13 C -0.738 4.738 14 C -0.034 4.034 15 C -0.081 4.081 16 C -0.113 4.113 17 C 0.386 3.614 18 F -0.280 7.280 19 F -0.602 7.602 20 F -0.568 7.568 21 F -0.578 7.578 22 F -0.595 7.595 23 C -0.072 4.072 24 H 0.133 0.867 25 H 0.215 0.785 26 H 0.217 0.783 27 H 0.231 0.769 28 H 0.182 0.818 29 H 0.136 0.864 30 H 0.177 0.823 31 H 0.140 0.860 32 H 0.193 0.807 33 H 0.262 0.738 34 H 0.248 0.752 35 H 0.147 0.853 36 H 0.152 0.848 Dipole moment (debyes) X Y Z Total from point charges 7.105 42.374 -41.360 59.638 hybrid contribution 0.351 -3.026 2.355 3.851 sum 7.455 39.348 -39.005 55.904 Atomic orbital electron populations 1.24644 0.73615 1.12534 1.12948 1.28756 0.96692 0.71712 0.91117 1.22176 0.78983 0.79675 0.83892 1.91470 1.41931 1.39678 1.48632 1.91378 1.62967 1.13913 1.47109 1.24478 1.09649 0.90547 0.90186 1.23583 1.07250 0.95684 0.89096 1.24477 0.98186 0.84683 1.01977 1.62435 1.44196 1.28914 1.26441 1.03233 0.73782 0.73707 0.71884 1.93768 1.49947 1.82427 1.64813 1.93739 1.81507 1.27645 1.83661 1.30454 1.18409 1.03869 1.21027 1.21967 0.86992 1.01639 0.92827 1.22059 1.04554 0.86135 0.95396 1.22433 0.95196 0.97850 0.95858 1.25012 0.94251 0.50950 0.91186 1.99919 1.97399 1.30952 1.99731 1.99900 1.98321 1.81232 1.80780 1.99884 1.74135 1.92692 1.90077 1.99883 1.79719 1.85156 1.93017 1.99877 1.84962 1.78334 1.96371 1.20791 0.99948 0.91317 0.95155 0.86680 0.78520 0.78310 0.76858 0.81753 0.86431 0.82260 0.85967 0.80715 0.73798 0.75198 0.85328 0.84850 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 317. 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 -0.18 3.68 8.30 71.98 0.60 4.28 16 2 C 0.24 -3.34 0.77 3.21 0.00 -3.34 16 3 C 0.55 -4.61 5.94 71.23 0.42 -4.19 16 4 O -0.33 -0.35 15.36 25.41 0.39 0.04 16 5 O -0.27 2.34 17.67 19.04 0.34 2.68 16 6 C -0.11 2.62 6.01 31.79 0.19 2.81 16 7 C -0.12 1.81 7.09 31.99 0.23 2.04 16 8 C 0.03 -0.11 7.04 86.86 0.61 0.51 16 9 N -0.78 1.61 2.81 -466.75 -1.31 0.29 16 10 S 2.68 34.81 5.01 -56.49 -0.28 34.53 16 11 O -0.92 -23.79 17.10 -128.00 -2.19 -25.98 16 12 O -0.88 -6.97 13.66 -119.74 -1.64 -8.60 16 13 C -0.65 -16.04 5.97 22.27 0.13 -15.91 16 14 C -0.02 -0.22 9.08 22.27 0.20 -0.02 16 15 C -0.06 -1.50 10.05 22.27 0.22 -1.28 16 16 C -0.09 -4.92 8.62 22.27 0.19 -4.73 16 17 C 0.40 27.44 4.82 22.27 0.11 27.55 16 18 F -0.28 -32.43 16.66 44.97 0.75 -31.69 16 19 F -0.60 -65.46 15.31 44.97 0.69 -64.78 16 20 F -0.57 -57.11 15.31 44.97 0.69 -56.42 16 21 F -0.58 -60.45 15.32 44.97 0.69 -59.76 16 22 F -0.60 -64.05 15.31 44.97 0.69 -63.36 16 23 C -0.05 -2.65 8.10 22.27 0.18 -2.47 16 24 H 0.11 -2.14 5.73 -2.39 -0.01 -2.16 16 25 H 0.20 -5.79 8.00 -2.39 -0.02 -5.81 16 26 H 0.20 -4.63 8.14 -2.39 -0.02 -4.65 16 27 H 0.21 -6.98 7.83 -2.38 -0.02 -7.00 16 28 H 0.17 -4.51 7.85 -2.39 -0.02 -4.53 16 29 H 0.12 -1.60 8.14 -2.39 -0.02 -1.62 16 30 H 0.16 -2.99 8.14 -2.39 -0.02 -3.01 16 31 H 0.12 0.78 8.14 -2.39 -0.02 0.76 16 32 H 0.18 -1.68 8.14 -2.39 -0.02 -1.70 16 33 H 0.25 -1.03 6.60 -2.91 -0.02 -1.05 16 34 H 0.23 2.10 8.06 -2.91 -0.02 2.07 16 35 H 0.13 7.86 7.40 -2.91 -0.02 7.84 16 36 H 0.13 7.73 7.09 -2.91 -0.02 7.71 16 Total: -1.00 -282.60 330.57 1.65 -280.95 By element: Atomic # 1 Polarization: -12.90 SS G_CDS: -0.25 Total: -13.15 kcal Atomic # 6 Polarization: 2.16 SS G_CDS: 3.09 Total: 5.25 kcal Atomic # 7 Polarization: 1.61 SS G_CDS: -1.31 Total: 0.29 kcal Atomic # 8 Polarization: -28.78 SS G_CDS: -3.10 Total: -31.87 kcal Atomic # 9 Polarization: -279.50 SS G_CDS: 3.50 Total: -276.00 kcal Atomic # 16 Polarization: 34.81 SS G_CDS: -0.28 Total: 34.53 kcal Total: -282.60 1.65 -280.95 kcal The number of atoms in the molecule is 36 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. REAL300008066192.mol2 37 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 486.823 kcal (2) G-P(sol) polarization free energy of solvation -282.602 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 204.221 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.647 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -280.955 kcal (6) G-S(sol) free energy of system = (1) + (5) 205.868 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.00 seconds