Wall clock time and date at job start Mon Jan 13 2020 19:23:04 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 1.21294 * 1 3 3 C 1.50702 * 119.99762 * 2 1 4 4 C 1.53003 * 109.47005 * 0.02562 * 3 2 1 5 5 O 1.42662 * 109.50062 * 294.89469 * 4 3 2 6 Xx 1.42112 * 108.79316 * 240.01830 * 5 4 3 7 6 O 1.42001 * 126.47661 * 179.97438 * 6 5 4 8 7 C 1.57028 * 107.04055 * 359.97438 * 6 5 4 9 8 C 1.39054 * 132.97078 * 179.97438 * 8 6 5 10 9 C 1.38107 * 119.70660 * 180.02562 * 9 8 6 11 10 C 1.38349 * 120.05521 * 359.96673 * 10 9 8 12 11 C 1.38403 * 120.38613 * 0.03375 * 11 10 9 13 12 C 1.37937 * 120.07231 * 359.97438 * 12 11 10 14 13 N 1.34773 * 120.00440 * 180.02562 * 2 1 3 15 14 C 1.40059 * 119.99594 * 4.17417 * 14 2 1 16 15 C 1.38559 * 120.02199 * 325.35639 * 15 14 2 17 16 C 1.39263 * 119.83720 * 179.79386 * 16 15 14 18 17 C 1.48474 * 120.06068 * 180.22768 * 17 16 15 19 18 N 1.32847 * 126.66461 * 359.94093 * 18 17 16 20 19 N 1.28929 * 107.55372 * 179.83035 * 19 18 17 21 20 N 1.28736 * 109.10716 * 0.43869 * 20 19 18 22 21 N 1.28930 * 109.10989 * 359.72132 * 21 20 19 23 22 C 1.39289 * 119.87149 * 0.48239 * 17 16 15 24 23 C 1.38091 * 120.04243 * 359.74605 * 23 17 16 25 24 C 1.38349 * 120.16723 * 0.02562 * 24 23 17 26 25 F 1.35095 * 119.93806 * 179.97438 * 25 24 23 27 26 H 1.09006 * 109.47404 * 120.00026 * 3 2 1 28 27 H 1.08999 * 109.47148 * 240.00480 * 3 2 1 29 28 H 1.08994 * 109.50196 * 54.92554 * 4 3 2 30 29 H 0.96700 * 114.00037 * 0.03934 * 7 6 5 31 30 H 1.07997 * 120.14923 * 359.97438 * 9 8 6 32 31 H 1.08003 * 119.97263 * 179.97438 * 10 9 8 33 32 H 1.08005 * 119.80329 * 180.02562 * 11 10 9 34 33 H 1.08002 * 119.96399 * 180.02562 * 12 11 10 35 34 H 0.96998 * 120.00485 * 184.45318 * 14 2 1 36 35 H 1.07999 * 120.08593 * 0.02562 * 16 15 14 37 36 H 1.08003 * 119.97513 * 179.72770 * 23 17 16 38 37 H 1.08008 * 119.91721 * 180.02562 * 24 23 17 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 1.2129 0.0000 0.0000 3 6 1.9664 1.3051 0.0000 4 6 0.9721 2.4680 0.0006 5 8 0.2319 2.4624 -1.2189 6 8 -0.0955 4.0794 -3.1459 7 6 1.4341 4.5365 -1.0046 8 6 1.9990 5.7986 -1.1512 9 6 2.8430 6.2884 -0.1739 10 6 3.1234 5.5254 0.9455 11 6 2.5629 4.2687 1.0946 12 6 1.7186 3.7691 0.1250 13 7 1.8869 -1.1671 -0.0005 14 6 1.1894 -2.3784 -0.0894 15 6 -0.0525 -2.5090 0.5111 16 6 -0.7446 -3.7137 0.4168 17 6 -2.0779 -3.8575 1.0540 18 7 -2.7317 -2.9291 1.7436 19 7 -3.8504 -3.4440 2.1252 20 7 -3.9180 -4.6605 1.7093 21 7 -2.8462 -4.9414 1.0501 22 6 -0.1812 -4.7853 -0.2721 23 6 1.0589 -4.6511 -0.8646 24 6 1.7458 -3.4534 -0.7759 25 9 2.9590 -3.3274 -1.3569 26 1 2.5931 1.3630 0.8900 27 1 2.5930 1.3630 -0.8900 28 1 0.2872 2.3607 0.8417 29 1 -0.6780 3.4167 -3.5415 30 1 1.7793 6.3929 -2.0258 31 1 3.2844 7.2680 -0.2836 32 1 3.7837 5.9126 1.7075 33 1 2.7861 3.6790 1.9714 34 1 2.8547 -1.1684 0.0647 35 1 -0.4844 -1.6773 1.0479 36 1 -0.7145 -5.7218 -0.3426 37 1 1.4937 -5.4832 -1.3987 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 No. of singly occupied orbitals= 1 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300019817273.mol2 38 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 19:23:04 Heat of formation + Delta-G solvation = 114.788867 kcal Electronic energy + Delta-G solvation = -29789.229327 eV Core-core repulsion = 25103.024583 eV Total energy + Delta-G solvation = -4686.204744 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 341.106 amu Computer time = 11.66 seconds Orbital eigenvalues (eV) -49.98054 -43.46329 -41.68573 -40.91993 -39.53565 -36.91870 -36.04078 -33.23573 -33.09579 -32.80861 -32.64007 -31.94049 -31.79131 -30.43862 -29.72187 -25.88002 -24.81408 -24.31305 -23.56329 -22.83681 -22.23280 -21.72237 -21.24847 -19.24908 -18.48653 -18.27147 -17.54755 -17.30602 -17.03394 -16.73659 -16.61681 -16.49225 -16.21463 -15.94211 -15.79796 -15.35927 -15.15956 -14.96074 -14.64866 -14.60057 -14.39326 -14.22921 -14.00577 -13.68303 -13.65721 -13.45873 -12.90476 -12.83073 -12.51596 -12.45520 -11.77826 -11.43293 -11.15101 -11.05456 -11.01072 -10.88590 -10.84422 -10.73282 -10.66855 -10.33915 -9.82936 -9.57429 -9.07639 -6.85704 -2.83389 -0.57437 -0.30390 -0.20300 0.11812 1.45310 1.78051 1.97880 1.99423 2.11340 2.79182 2.80843 2.84412 3.03756 3.27249 3.37886 3.51877 3.69682 3.73717 3.81515 3.86552 4.04881 4.08304 4.19442 4.24429 4.30045 4.37262 4.54726 4.68220 4.73958 4.77653 4.84993 4.92813 4.95421 5.01710 5.02163 5.20595 5.31333 5.41002 5.44367 5.64520 5.67836 5.82973 6.08218 6.28102 6.43615 7.07733 8.82148 Molecular weight = 341.11amu Principal moments of inertia in cm(-1) A = 0.012983 B = 0.002867 C = 0.002595 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2156.158222 B = 9763.416992 C =10789.066342 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.555 6.555 2 C 0.502 3.498 3 C -0.140 4.140 4 C 0.108 3.892 5 O -0.462 6.462 6 O -0.784 6.784 7 C 0.261 3.739 8 C -0.119 4.119 9 C -0.044 4.044 10 C -0.067 4.067 11 C -0.059 4.059 12 C -0.076 4.076 13 N -0.656 5.656 14 C 0.114 3.886 15 C -0.090 4.090 16 C 0.008 3.992 17 C 0.090 3.910 18 N -0.391 5.391 19 N -0.212 5.212 20 N -0.208 5.208 21 N -0.382 5.382 22 C -0.086 4.086 23 C -0.113 4.113 24 C 0.077 3.923 25 F -0.125 7.125 26 H 0.164 0.836 27 H 0.119 0.881 28 H 0.101 0.899 29 H 0.323 0.677 30 H 0.178 0.822 31 H 0.218 0.782 32 H 0.215 0.785 33 H 0.210 0.790 34 H 0.432 0.568 35 H 0.124 0.876 36 H 0.142 0.858 37 H 0.184 0.816 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 32.769 23.785 1.580 40.522 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 -0.431 6.431 2 C 0.292 3.708 3 C -0.179 4.179 4 C 0.044 3.956 5 O -0.409 6.409 6 O -0.613 6.613 7 C 0.253 3.747 8 C -0.136 4.136 9 C -0.061 4.061 10 C -0.084 4.084 11 C -0.076 4.076 12 C -0.077 4.077 13 N -0.305 5.305 14 C 0.018 3.982 15 C -0.113 4.113 16 C 0.004 3.996 17 C -0.189 4.189 18 N -0.255 5.255 19 N -0.204 5.204 20 N -0.199 5.199 21 N -0.247 5.247 22 C -0.107 4.107 23 C -0.132 4.132 24 C 0.054 3.946 25 F -0.104 7.104 26 H 0.182 0.818 27 H 0.137 0.863 28 H 0.117 0.883 29 H 0.156 0.844 30 H 0.195 0.805 31 H 0.235 0.765 32 H 0.232 0.768 33 H 0.226 0.774 34 H 0.272 0.728 35 H 0.142 0.858 36 H 0.160 0.840 37 H 0.202 0.798 Dipole moment (debyes) X Y Z Total from point charges 31.248 24.272 2.166 39.627 hybrid contribution -1.116 -1.159 -1.646 2.302 sum 30.132 23.114 0.520 37.979 Atomic orbital electron populations 1.90866 1.16704 1.87564 1.47947 1.21644 0.88181 0.86525 0.74453 1.22341 0.98848 0.88223 1.08523 1.20480 0.92909 0.89548 0.92635 1.95181 1.57449 1.59406 1.28880 1.93354 1.69895 1.43216 1.54801 1.30118 0.82137 0.92133 0.70270 1.22325 0.96364 0.90827 1.04126 1.22084 0.92779 1.02450 0.88751 1.22357 0.96711 0.91156 0.98137 1.21761 0.91828 0.97475 0.96561 1.22304 0.99452 0.95152 0.90791 1.43260 1.11395 1.02501 1.73320 1.17440 0.93944 0.87075 0.99719 1.20949 0.94205 0.96858 0.99271 1.17656 0.88965 0.95029 0.97952 1.24408 0.99287 0.89806 1.05407 1.74860 1.03276 1.30438 1.16962 1.77876 1.14367 1.04582 1.23556 1.77835 1.17567 1.10512 1.14014 1.74765 1.01771 1.27197 1.20948 1.21111 0.95256 0.98244 0.96122 1.21144 0.93811 0.97199 1.01016 1.17324 0.83563 0.94920 0.98799 1.91477 1.40364 1.96480 1.82070 0.81830 0.86273 0.88284 0.84443 0.80512 0.76542 0.76849 0.77368 0.72761 0.85785 0.84018 0.79841 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 147. 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 -0.55 -25.62 12.84 10.64 0.14 -25.48 16 2 C 0.50 15.85 7.55 87.66 0.66 16.51 16 3 C -0.14 -2.58 5.40 29.85 0.16 -2.41 16 4 C 0.11 2.74 3.12 29.79 0.09 2.83 16 5 O -0.46 -19.51 13.93 -121.95 -1.70 -21.21 16 6 O -0.78 -37.28 18.54 -128.58 -2.38 -39.66 16 7 C 0.26 4.83 10.28 22.77 0.23 5.07 16 8 C -0.12 -0.75 10.09 22.43 0.23 -0.52 16 9 C -0.04 0.25 10.04 22.27 0.22 0.47 16 10 C -0.07 0.55 10.04 22.34 0.22 0.78 16 11 C -0.06 0.12 10.04 22.24 0.22 0.34 16 12 C -0.08 -0.93 5.57 -19.69 -0.11 -1.04 16 13 N -0.66 -17.83 5.23 -303.41 -1.59 -19.41 16 14 C 0.11 4.04 6.31 38.13 0.24 4.28 16 15 C -0.09 -4.16 8.35 22.59 0.19 -3.97 16 16 C 0.01 0.40 5.87 -20.05 -0.12 0.29 16 17 C 0.09 5.56 7.93 137.43 1.09 6.65 16 18 N -0.39 -26.19 12.15 -52.23 -0.63 -26.83 16 19 N -0.21 -14.59 13.45 37.02 0.50 -14.10 16 20 N -0.21 -14.03 13.45 37.02 0.50 -13.53 16 21 N -0.38 -24.46 12.15 -52.23 -0.63 -25.09 16 22 C -0.09 -3.42 9.69 22.49 0.22 -3.21 16 23 C -0.11 -3.39 10.00 22.26 0.22 -3.17 16 24 C 0.08 2.33 7.31 22.52 0.16 2.49 16 25 F -0.13 -3.15 16.94 44.97 0.76 -2.39 16 26 H 0.16 0.84 8.14 -2.38 -0.02 0.82 16 27 H 0.12 1.88 8.14 -2.39 -0.02 1.86 16 28 H 0.10 2.78 7.95 -2.39 -0.02 2.76 16 29 H 0.32 15.28 9.30 -74.06 -0.69 14.59 16 30 H 0.18 1.07 8.06 -2.91 -0.02 1.05 16 31 H 0.22 -3.09 8.06 -2.91 -0.02 -3.11 16 32 H 0.21 -3.67 8.06 -2.91 -0.02 -3.69 16 33 H 0.21 -1.89 8.06 -2.91 -0.02 -1.91 16 34 H 0.43 7.20 8.66 -92.71 -0.80 6.40 16 35 H 0.12 6.54 6.02 -2.91 -0.02 6.52 16 36 H 0.14 5.55 7.88 -2.91 -0.02 5.53 16 37 H 0.18 3.86 8.06 -2.91 -0.02 3.84 16 Total: -1.00 -124.86 342.66 -2.81 -127.67 By element: Atomic # 1 Polarization: 36.36 SS G_CDS: -1.71 Total: 34.66 kcal Atomic # 6 Polarization: 21.44 SS G_CDS: 3.94 Total: 25.38 kcal Atomic # 7 Polarization: -97.10 SS G_CDS: -1.86 Total: -98.96 kcal Atomic # 8 Polarization: -82.41 SS G_CDS: -3.95 Total: -86.35 kcal Atomic # 9 Polarization: -3.15 SS G_CDS: 0.76 Total: -2.39 kcal Total: -124.86 -2.81 -127.67 kcal The number of atoms in the molecule is 37 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. REAL300019817273.mol2 38 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 242.457 kcal (2) G-P(sol) polarization free energy of solvation -124.863 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 117.594 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.805 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -127.668 kcal (6) G-S(sol) free energy of system = (1) + (5) 114.789 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.66 seconds