Wall clock time and date at job start Tue Jan 14 2020 11:56:16 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 1.21929 * 1 3 3 O 1.21919 * 119.99651 * 2 1 4 4 C 1.50703 * 119.99956 * 179.72873 * 2 1 3 5 5 C 1.52997 * 109.47270 * 359.97438 * 4 2 1 6 6 C 1.53000 * 109.46906 * 180.02562 * 5 4 2 7 7 N 1.46500 * 109.46986 * 180.02562 * 6 5 4 8 8 C 1.34781 * 120.00094 * 180.02562 * 7 6 5 9 9 O 1.21585 * 119.99512 * 359.97438 * 8 7 6 10 10 N 1.34779 * 119.99779 * 179.97438 * 8 7 6 11 11 C 1.39941 * 119.99455 * 175.36900 * 10 8 7 12 12 C 1.38866 * 120.07010 * 215.35831 * 11 10 8 13 13 C 1.38115 * 119.93076 * 179.97438 * 12 11 10 14 14 C 1.38282 * 120.07052 * 359.97438 * 13 12 11 15 Xx 1.80993 * 119.92978 * 180.02562 * 14 13 12 16 15 F 9.67587 * 162.27013 * 169.60118 * 7 2 1 17 16 F 1.61006 * 90.00096 * 134.99841 * 15 14 13 18 17 F 1.60997 * 90.00017 * 314.99759 * 15 14 13 19 18 F 1.61006 * 89.99957 * 224.99642 * 15 14 13 20 19 F 1.60994 * 90.00127 * 44.99893 * 15 14 13 21 20 C 1.38277 * 120.13760 * 359.97438 * 14 13 12 22 21 C 1.38117 * 120.07470 * 359.78990 * 21 14 13 23 22 H 1.09003 * 109.46556 * 119.99823 * 4 2 1 24 23 H 1.09000 * 109.46633 * 239.99125 * 4 2 1 25 24 H 1.08996 * 109.47226 * 300.00223 * 5 4 2 26 25 H 1.09009 * 109.47109 * 60.00129 * 5 4 2 27 26 H 1.09004 * 109.47202 * 299.99857 * 6 5 4 28 27 H 1.08995 * 109.47138 * 60.00271 * 6 5 4 29 28 H 0.97007 * 120.00215 * 0.02562 * 7 6 5 30 29 H 0.96994 * 119.99855 * 355.37661 * 10 8 7 31 30 H 1.07997 * 120.03382 * 359.95653 * 12 11 10 32 31 H 1.07995 * 119.96521 * 179.97438 * 13 12 11 33 32 H 1.08000 * 119.96298 * 180.02562 * 21 14 13 34 33 H 1.07992 * 120.04067 * 180.02562 * 22 21 14 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 0.0062 5 6 0.9786 -2.4680 0.0123 6 6 1.7437 -3.7930 0.0192 7 7 0.7917 -4.9065 0.0245 8 6 1.2410 -6.1772 0.0316 9 8 2.4364 -6.3993 0.0331 10 7 0.3651 -7.2016 0.0370 11 6 0.8287 -8.5189 -0.0536 12 6 0.0939 -9.4688 -0.7509 13 6 0.5544 -10.7679 -0.8388 14 6 1.7461 -11.1231 -0.2340 15 9 2.8788 -14.3422 -0.4602 16 9 3.8240 -12.2825 -0.6884 17 9 0.8688 -13.3705 -0.0161 18 9 2.6983 -12.8115 1.2188 19 9 1.9945 -12.8414 -1.9232 20 6 2.4806 -10.1793 0.4602 21 6 2.0281 -8.8774 0.5478 22 1 2.5994 -1.3670 -0.8836 23 1 2.5995 -1.3585 0.8964 24 1 0.3523 -2.4059 0.9022 25 1 0.3516 -2.4147 -0.8778 26 1 2.3703 -3.8554 -0.8705 27 1 2.3703 -3.8460 0.9095 28 1 -0.1620 -4.7293 0.0229 29 1 -0.5864 -7.0257 0.1035 30 1 -0.8368 -9.1920 -1.2236 31 1 -0.0168 -11.5071 -1.3806 32 1 3.4112 -10.4597 0.9312 33 1 2.6024 -8.1406 1.0897 RHF calculation, no. of doubly occupied orbitals= 60 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300013477274.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:56:16 Heat of formation + Delta-G solvation = 197.426270 kcal Electronic energy + Delta-G solvation = -27356.062988 eV Core-core repulsion = 22004.056885 eV Total energy + Delta-G solvation = -5352.006103 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 315.091 amu Computer time = 35.64 seconds Orbital eigenvalues (eV) -44.31490 -44.16988 -44.11905 -44.02179 -43.44956 -42.13369 -40.39302 -39.68497 -36.91216 -36.07904 -34.93346 -33.50255 -32.86801 -30.70109 -27.63251 -24.74076 -23.89996 -22.77583 -22.13437 -20.12371 -19.58276 -19.13879 -17.29287 -17.02524 -16.80022 -16.50433 -16.32154 -15.98920 -15.83273 -15.59574 -15.29691 -15.25832 -15.03028 -14.98868 -14.89826 -14.66208 -14.21113 -14.12887 -14.09709 -14.05277 -13.90190 -13.83399 -13.61601 -13.54592 -13.20849 -13.03152 -12.87045 -12.39303 -12.22065 -12.05055 -11.82250 -11.73697 -11.49923 -11.32795 -10.74610 -10.36915 -10.30451 -10.26741 -9.69997 -9.57812 -5.18383 -4.72985 -3.04834 -0.74652 -0.39969 1.25582 1.67653 2.13162 2.76421 2.92714 3.04787 3.07780 3.39721 3.47516 3.86300 4.04591 4.14622 4.17432 4.31115 4.45479 4.48705 4.55042 4.72342 4.74476 4.79449 4.84324 4.92799 5.27385 5.28153 5.30619 5.43954 5.74116 6.80836 7.28003 8.02521 8.31748 Molecular weight = 315.09amu Principal moments of inertia in cm(-1) A = 0.040194 B = 0.002196 C = 0.002148 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 696.453420 B =12748.591324 C =13030.170660 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.729 6.729 2 C 0.461 3.539 3 O -0.754 6.754 4 C -0.165 4.165 5 C -0.091 4.091 6 C 0.149 3.851 7 N -0.719 5.719 8 C 0.703 3.297 9 O -0.604 6.604 10 N -0.661 5.661 11 C 0.197 3.803 12 C -0.060 4.060 13 C -0.079 4.079 14 C 0.308 3.692 15 F -0.223 7.223 16 F -0.167 7.167 17 F -0.151 7.151 18 F -0.161 7.161 19 F -0.158 7.158 20 C -0.087 4.087 21 C -0.071 4.071 22 H 0.079 0.921 23 H 0.079 0.921 24 H 0.063 0.937 25 H 0.063 0.937 26 H 0.068 0.932 27 H 0.070 0.930 28 H 0.417 0.583 29 H 0.440 0.560 30 H 0.228 0.772 31 H 0.197 0.803 32 H 0.177 0.823 33 H 0.183 0.817 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.189 -26.311 -0.126 27.029 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 -0.648 6.648 2 C 0.301 3.699 3 O -0.674 6.674 4 C -0.205 4.205 5 C -0.130 4.130 6 C 0.025 3.975 7 N -0.374 5.374 8 C 0.404 3.596 9 O -0.483 6.483 10 N -0.310 5.310 11 C 0.098 3.902 12 C -0.080 4.080 13 C -0.097 4.097 14 C 0.302 3.698 15 F -0.223 7.223 16 F -0.166 7.166 17 F -0.150 7.150 18 F -0.160 7.160 19 F -0.156 7.156 20 C -0.106 4.106 21 C -0.091 4.091 22 H 0.097 0.903 23 H 0.098 0.902 24 H 0.082 0.918 25 H 0.081 0.919 26 H 0.086 0.914 27 H 0.088 0.912 28 H 0.254 0.746 29 H 0.281 0.719 30 H 0.245 0.755 31 H 0.214 0.786 32 H 0.194 0.806 33 H 0.200 0.800 Dipole moment (debyes) X Y Z Total from point charges -5.369 -25.951 -0.124 26.501 hybrid contribution 0.162 -1.032 0.031 1.045 sum -5.206 -26.982 -0.093 27.480 Atomic orbital electron populations 1.90550 1.19738 1.91723 1.62747 1.19506 0.86469 0.88940 0.74941 1.90589 1.74691 1.38154 1.63980 1.22110 0.99624 0.95788 1.02983 1.21237 0.97443 0.91400 1.02877 1.21178 0.90872 0.82936 1.02520 1.44996 1.11613 1.03253 1.77509 1.15961 0.84866 0.81181 0.77637 1.90959 1.15422 1.83853 1.58057 1.42345 1.11655 1.01321 1.75689 1.17970 0.93957 0.84816 0.93429 1.21427 1.03371 0.85044 0.98132 1.21757 0.91557 0.97245 0.99103 1.27695 0.93901 0.38055 1.10131 2.00000 1.48516 1.96312 1.77463 1.99920 1.46299 1.78730 1.91650 1.99917 1.24245 1.97608 1.93227 1.99920 1.73584 1.86844 1.55603 1.99916 1.58915 1.98506 1.58312 1.21593 1.03138 0.87397 0.98433 1.21535 0.97702 0.89780 1.00124 0.90273 0.90232 0.91825 0.91853 0.91374 0.91177 0.74571 0.71855 0.75534 0.78635 0.80564 0.80017 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 997. 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 -0.73 -48.95 16.88 19.02 0.32 -48.63 16 2 C 0.46 28.93 8.06 71.24 0.57 29.51 16 3 O -0.75 -54.05 18.00 19.06 0.34 -53.71 16 4 C -0.17 -7.16 5.78 29.85 0.17 -6.99 16 5 C -0.09 -2.95 4.62 30.59 0.14 -2.81 16 6 C 0.15 3.39 5.67 86.38 0.49 3.88 16 7 N -0.72 -10.46 5.56 -478.53 -2.66 -13.12 16 8 C 0.70 9.65 8.41 179.05 1.51 11.16 16 9 O -0.60 -13.04 13.78 -3.98 -0.05 -13.10 16 10 N -0.66 -2.36 5.34 -317.17 -1.69 -4.06 16 11 C 0.20 0.78 6.30 38.15 0.24 1.02 16 12 C -0.06 0.10 9.97 22.39 0.22 0.32 16 13 C -0.08 -0.37 8.61 22.25 0.19 -0.18 16 14 C 0.31 4.16 4.82 22.29 0.11 4.27 16 15 F -0.22 -8.44 16.66 44.97 0.75 -7.69 16 16 F -0.17 -5.00 15.31 44.97 0.69 -4.31 16 17 F -0.15 -3.96 15.30 44.97 0.69 -3.27 16 18 F -0.16 -4.60 15.31 44.97 0.69 -3.91 16 19 F -0.16 -4.31 15.30 44.97 0.69 -3.62 16 20 C -0.09 -0.95 8.61 22.25 0.19 -0.76 16 21 C -0.07 -0.61 8.69 22.39 0.19 -0.41 16 22 H 0.08 3.17 8.14 -2.39 -0.02 3.15 16 23 H 0.08 3.18 8.14 -2.39 -0.02 3.16 16 24 H 0.06 2.12 8.10 -2.39 -0.02 2.10 16 25 H 0.06 2.11 8.10 -2.38 -0.02 2.09 16 26 H 0.07 1.61 8.14 -2.38 -0.02 1.59 16 27 H 0.07 1.63 8.14 -2.39 -0.02 1.61 16 28 H 0.42 3.78 8.49 -92.70 -0.79 2.99 16 29 H 0.44 -1.90 8.84 -92.71 -0.82 -2.71 16 30 H 0.23 -2.46 8.06 -2.91 -0.02 -2.49 16 31 H 0.20 0.46 7.39 -2.91 -0.02 0.44 16 32 H 0.18 2.03 7.39 -2.91 -0.02 2.00 16 33 H 0.18 2.05 6.23 -2.91 -0.02 2.03 16 Total: -1.00 -102.46 312.14 1.98 -100.48 By element: Atomic # 1 Polarization: 17.76 SS G_CDS: -1.81 Total: 15.96 kcal Atomic # 6 Polarization: 34.97 SS G_CDS: 4.03 Total: 39.01 kcal Atomic # 7 Polarization: -12.83 SS G_CDS: -4.36 Total: -17.18 kcal Atomic # 8 Polarization: -116.05 SS G_CDS: 0.61 Total: -115.44 kcal Atomic # 9 Polarization: -26.32 SS G_CDS: 3.50 Total: -22.81 kcal Total: -102.46 1.98 -100.48 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. REAL300013477274.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 297.903 kcal (2) G-P(sol) polarization free energy of solvation -102.457 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 195.446 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.981 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -100.477 kcal (6) G-S(sol) free energy of system = (1) + (5) 197.426 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 35.64 seconds