Wall clock time and date at job start Thu Jan 16 2020 20:59:51 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 1.53002 * 109.46897 * 2 1 4 4 H 1.09005 * 109.47099 * 54.65157 * 3 2 1 5 5 C 1.53004 * 109.46726 * 174.64334 * 3 2 1 6 6 C 1.50694 * 109.47164 * 185.00184 * 5 3 2 7 7 O 1.21924 * 120.00279 * 0.02562 * 6 5 3 8 8 O 1.21929 * 120.00237 * 180.02562 * 6 5 3 9 9 N 1.46494 * 109.47582 * 294.64689 * 3 2 1 10 10 S 1.65598 * 119.99948 * 100.15892 * 9 3 2 11 11 O 1.42097 * 106.40153 * 179.32265 * 10 9 3 12 12 O 1.42102 * 106.40191 * 312.23877 * 10 9 3 13 13 C 1.76196 * 107.21918 * 65.78154 * 10 9 3 14 14 C 1.38237 * 120.00051 * 270.27198 * 13 10 9 15 15 C 1.38229 * 120.00031 * 180.02562 * 14 13 10 16 16 C 1.38232 * 120.00191 * 359.97438 * 15 14 13 17 Xx 1.81004 * 120.00080 * 179.97438 * 16 15 14 18 17 F 9.95738 * 93.12587 * 18.93557 * 2 1 3 19 18 F 1.61003 * 89.99793 * 135.00040 * 17 16 15 20 19 F 1.61000 * 89.99889 * 314.99936 * 17 16 15 21 20 F 1.60997 * 89.99877 * 224.99803 * 17 16 15 22 21 F 1.60998 * 89.99882 * 45.00243 * 17 16 15 23 22 C 1.38236 * 120.00069 * 359.95909 * 16 15 14 24 23 C 1.38232 * 120.00087 * 90.00405 * 13 10 9 25 24 H 1.08999 * 109.47000 * 307.39020 * 1 2 3 26 25 H 1.09005 * 109.47215 * 67.38906 * 1 2 3 27 26 H 1.08998 * 109.47159 * 187.38378 * 1 2 3 28 27 H 1.08998 * 109.47276 * 120.00527 * 2 1 3 29 28 H 1.09005 * 109.46907 * 240.00686 * 2 1 3 30 29 H 1.08997 * 109.47352 * 305.00455 * 5 3 2 31 30 H 1.09004 * 109.46728 * 65.00590 * 5 3 2 32 31 H 0.97001 * 119.99875 * 280.15437 * 9 3 2 33 32 H 1.08004 * 119.99914 * 359.97438 * 14 13 10 34 33 H 1.08003 * 120.00003 * 179.97438 * 15 14 13 35 34 H 1.08003 * 120.00119 * 180.02562 * 23 16 15 36 35 H 1.08001 * 119.99853 * 0.19911 * 24 13 10 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 2.0399 1.4425 0.0000 4 1 1.6005 1.9833 0.8383 5 6 3.5640 1.4446 0.1347 6 6 4.0555 2.8638 0.2582 7 8 3.2605 3.7880 0.2406 8 8 5.2482 3.0879 0.3757 9 7 1.6597 2.0950 -1.2553 10 16 0.3478 3.1045 -1.2994 11 8 0.2543 3.5829 -2.6342 12 8 -0.7096 2.4173 -0.6443 13 6 0.7304 4.5013 -0.2959 14 6 0.4240 4.4888 1.0520 15 6 0.7238 5.5848 1.8391 16 6 1.3304 6.6932 1.2786 17 9 2.0730 9.4045 3.2264 18 9 3.1798 8.2175 1.6311 19 9 0.2647 8.0397 2.9872 20 9 1.1340 9.1053 1.1725 21 9 2.3106 7.1519 3.4458 22 6 1.6381 6.7053 -0.0690 23 6 1.3421 5.6075 -0.8554 24 1 -0.3633 0.6240 0.8165 25 1 -0.3634 0.3951 -0.9487 26 1 -0.3633 -1.0191 0.1321 27 1 1.8934 -0.5139 0.8899 28 1 1.8933 -0.5138 -0.8901 29 1 3.8511 0.8821 1.0230 30 1 4.0073 0.9821 -0.7473 31 1 2.1765 1.9357 -2.0606 32 1 -0.0503 3.6229 1.4899 33 1 0.4840 5.5752 2.8922 34 1 2.1125 7.5711 -0.5069 35 1 1.5825 5.6169 -1.9082 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 REAL300017549749.mol2 36 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 20:59:51 Heat of formation + Delta-G solvation = 195.230026 kcal Electronic energy + Delta-G solvation = -33355.893013 eV Core-core repulsion = 27684.150020 eV Total energy + Delta-G solvation = -5671.742993 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 11.57 seconds Orbital eigenvalues (eV) -43.73696 -41.70008 -40.68015 -40.21892 -40.14476 -40.06847 -40.01968 -39.60848 -38.87698 -38.42678 -37.24231 -33.24453 -32.57456 -32.37901 -32.19407 -26.41010 -24.13931 -23.97921 -22.78530 -22.61573 -21.38923 -19.67158 -19.29272 -19.13147 -18.97449 -18.57355 -17.69671 -16.80815 -16.32754 -16.00014 -15.96476 -15.57024 -15.17843 -14.92863 -14.55855 -14.48431 -14.13058 -13.69933 -13.65703 -13.50380 -13.37411 -13.28512 -12.83886 -12.69206 -12.66201 -12.18246 -12.13742 -12.11169 -11.67183 -11.35339 -11.22955 -11.04080 -11.03235 -10.72484 -10.58378 -10.52002 -10.33112 -10.08940 -10.03852 -9.81626 -9.70644 -9.32990 -8.70103 -8.58537 -5.76504 -2.86035 -1.24754 -0.98062 -0.54965 -0.23261 -0.15467 0.83598 1.40463 2.00872 2.10741 2.38417 2.86713 3.13644 3.26235 3.31960 3.35559 3.52964 3.65138 3.73445 3.79651 3.97898 4.14106 4.29461 4.34096 4.37139 4.49668 4.56621 4.58373 4.61956 4.92073 5.24827 5.31063 5.33236 5.45770 5.51903 5.82553 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.014588 B = 0.004625 C = 0.004159 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1918.882909 B = 6052.395290 C = 6730.405267 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.186 4.186 2 C -0.075 4.075 3 C 0.097 3.903 4 H 0.158 0.842 5 C 0.013 3.987 6 C 0.525 3.475 7 O -0.248 6.248 8 O -0.211 6.211 9 N -1.002 6.002 10 S 2.735 3.265 11 O -0.944 6.944 12 O -0.914 6.914 13 C -0.705 4.705 14 C 0.044 3.956 15 C -0.177 4.177 16 C 0.475 3.525 17 F -0.279 7.279 18 F -0.604 7.604 19 F -0.587 7.587 20 F -0.606 7.606 21 F -0.574 7.574 22 C -0.186 4.186 23 C 0.042 3.958 24 H 0.070 0.930 25 H 0.060 0.940 26 H 0.093 0.907 27 H 0.156 0.844 28 H 0.146 0.854 29 H 0.262 0.738 30 H 0.272 0.728 31 H 0.461 0.539 32 H 0.233 0.767 33 H 0.129 0.871 34 H 0.117 0.883 35 H 0.209 0.791 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.802 -62.676 -24.031 67.376 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 -0.244 4.244 2 C -0.113 4.113 3 C -0.014 4.014 4 H 0.175 0.825 5 C -0.028 4.028 6 C 0.335 3.665 7 O -0.141 6.141 8 O -0.106 6.106 9 N -0.780 5.780 10 S 2.817 3.183 11 O -0.934 6.934 12 O -0.904 6.904 13 C -0.784 4.784 14 C 0.026 3.974 15 C -0.195 4.195 16 C 0.465 3.535 17 F -0.279 7.279 18 F -0.602 7.602 19 F -0.585 7.585 20 F -0.601 7.601 21 F -0.572 7.572 22 C -0.205 4.205 23 C 0.023 3.977 24 H 0.089 0.911 25 H 0.079 0.921 26 H 0.111 0.889 27 H 0.174 0.826 28 H 0.164 0.836 29 H 0.278 0.722 30 H 0.287 0.713 31 H 0.306 0.694 32 H 0.250 0.750 33 H 0.146 0.854 34 H 0.134 0.866 35 H 0.226 0.774 Dipole moment (debyes) X Y Z Total from point charges 5.266 -62.044 -24.207 66.807 hybrid contribution 1.086 4.066 1.705 4.541 sum 6.352 -57.979 -22.502 62.516 Atomic orbital electron populations 1.22479 0.93229 1.04087 1.04562 1.22896 0.95329 0.82017 1.11092 1.23874 0.90949 0.98656 0.87963 0.82510 1.28622 0.91054 0.62770 1.20331 1.23358 0.87199 0.84407 0.71550 1.91672 1.55976 1.01914 1.64575 1.91502 1.19872 1.33101 1.66158 1.56769 1.48562 1.52756 1.19925 1.01579 0.73262 0.71278 0.72152 1.93677 1.84672 1.80540 1.34486 1.93739 1.49811 1.70393 1.76422 1.31617 1.17179 1.20793 1.08824 1.21345 0.91125 0.94862 0.90086 1.21799 1.02076 0.91364 1.04311 1.25661 0.88623 0.61045 0.78173 1.99918 1.99899 1.31290 1.96744 1.99896 1.77301 1.84127 1.98829 1.99893 1.84526 1.84769 1.89298 1.99885 1.97322 1.73495 1.89422 1.99871 1.98673 1.67012 1.91642 1.21808 1.05520 1.02806 0.90335 1.21148 0.90029 0.86471 1.00006 0.91126 0.92052 0.88859 0.82592 0.83560 0.72213 0.71285 0.69395 0.75042 0.85361 0.86551 0.77419 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 236. 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 2.91 8.24 71.98 0.59 3.51 16 2 C -0.08 2.23 5.61 30.59 0.17 2.40 16 3 C 0.10 -2.45 1.86 44.99 0.08 -2.37 16 4 H 0.16 -3.52 7.18 -2.38 -0.02 -3.54 16 5 C 0.01 -0.44 5.41 29.85 0.16 -0.27 16 6 C 0.52 -5.88 7.92 71.23 0.56 -5.32 16 7 O -0.25 -1.15 12.46 19.04 0.24 -0.92 16 8 O -0.21 0.65 18.00 19.03 0.34 0.99 16 9 N -1.00 18.06 4.26 -169.39 -0.72 17.34 16 10 S 2.74 2.76 5.52 -56.49 -0.31 2.45 16 11 O -0.94 -7.89 17.28 -128.00 -2.21 -10.10 16 12 O -0.91 -2.23 12.85 -128.00 -1.64 -3.87 16 13 C -0.71 -13.22 3.86 22.27 0.09 -13.13 16 14 C 0.04 1.11 8.62 22.27 0.19 1.30 16 15 C -0.18 -9.51 8.62 22.27 0.19 -9.32 16 16 C 0.48 34.96 4.82 22.27 0.11 35.06 16 17 F -0.28 -33.32 16.66 44.97 0.75 -32.57 16 18 F -0.60 -65.80 15.31 44.97 0.69 -65.12 16 19 F -0.59 -64.71 15.32 44.97 0.69 -64.02 16 20 F -0.61 -68.07 15.32 44.97 0.69 -67.38 16 21 F -0.57 -61.04 15.31 44.97 0.69 -60.35 16 22 C -0.19 -10.72 8.62 22.27 0.19 -10.53 16 23 C 0.04 1.27 8.48 22.27 0.19 1.46 16 24 H 0.07 -0.79 7.45 -2.39 -0.02 -0.80 16 25 H 0.06 -0.71 6.15 -2.38 -0.01 -0.72 16 26 H 0.09 -1.46 8.14 -2.39 -0.02 -1.48 16 27 H 0.16 -5.63 8.14 -2.39 -0.02 -5.65 16 28 H 0.15 -5.31 8.14 -2.38 -0.02 -5.33 16 29 H 0.26 -11.40 8.14 -2.39 -0.02 -11.42 16 30 H 0.27 -12.58 8.14 -2.38 -0.02 -12.59 16 31 H 0.46 -12.62 8.89 -96.74 -0.86 -13.48 16 32 H 0.23 2.01 7.62 -2.91 -0.02 1.99 16 33 H 0.13 7.93 7.40 -2.91 -0.02 7.91 16 34 H 0.12 7.91 7.40 -2.91 -0.02 7.88 16 35 H 0.21 3.82 7.62 -2.91 -0.02 3.80 16 Total: -1.00 -314.83 320.77 0.63 -314.20 By element: Atomic # 1 Polarization: -32.34 SS G_CDS: -1.09 Total: -33.44 kcal Atomic # 6 Polarization: 0.26 SS G_CDS: 2.53 Total: 2.79 kcal Atomic # 7 Polarization: 18.06 SS G_CDS: -0.72 Total: 17.34 kcal Atomic # 8 Polarization: -10.62 SS G_CDS: -3.28 Total: -13.90 kcal Atomic # 9 Polarization: -292.94 SS G_CDS: 3.50 Total: -289.44 kcal Atomic # 16 Polarization: 2.76 SS G_CDS: -0.31 Total: 2.45 kcal Total: -314.83 0.63 -314.20 kcal The number of atoms in the molecule is 35 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. REAL300017549749.mol2 36 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 509.431 kcal (2) G-P(sol) polarization free energy of solvation -314.832 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 194.600 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.631 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -314.201 kcal (6) G-S(sol) free energy of system = (1) + (5) 195.230 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.57 seconds