Wall clock time and date at job start Mon Jan 13 2020 21:57:33 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 1.21928 * 1 3 3 O 1.21917 * 120.00384 * 2 1 4 4 C 1.50710 * 119.99498 * 179.97438 * 2 1 3 5 5 N 1.46502 * 109.46971 * 0.02562 * 4 2 1 6 6 C 1.35441 * 119.46742 * 89.99928 * 5 4 2 7 7 C 1.35757 * 121.23201 * 180.02562 * 6 5 4 8 8 C 1.39472 * 120.13325 * 359.97438 * 7 6 5 9 9 C 1.39346 * 118.95651 * 0.02562 * 8 7 6 10 10 C 1.47054 * 120.58610 * 179.97438 * 9 8 7 11 11 O 1.21652 * 119.99816 * 6.22032 * 10 9 8 12 12 N 1.34773 * 119.99825 * 186.21722 * 10 9 8 13 13 C 1.39577 * 120.00029 * 184.95513 * 12 10 9 14 14 C 1.37874 * 119.65408 * 144.64339 * 13 12 10 15 15 C 1.40278 * 119.56329 * 179.97438 * 14 13 12 16 16 C 1.40772 * 120.96250 * 180.02562 * 15 14 13 17 17 C 1.35723 * 119.99839 * 179.97438 * 16 15 14 18 18 C 1.40471 * 120.83676 * 0.02562 * 17 16 15 19 Xx 1.57002 * 119.71814 * 179.97438 * 18 17 16 20 19 O 1.42002 * 119.99808 * 359.97438 * 19 18 17 21 20 O 1.41999 * 120.00253 * 180.02562 * 19 18 17 22 21 C 1.38445 * 120.56638 * 359.73287 * 18 17 16 23 22 C 1.40167 * 119.49882 * 0.52064 * 22 18 17 24 23 C 1.40762 * 120.98907 * 179.76377 * 23 22 18 25 24 C 1.35861 * 119.90511 * 179.71405 * 24 23 22 26 25 C 1.34648 * 119.47391 * 270.28678 * 5 4 2 27 26 O 1.21890 * 120.10530 * 359.97234 * 26 5 4 28 27 H 1.08996 * 109.46762 * 240.00459 * 4 2 1 29 28 H 1.08996 * 109.46730 * 120.00185 * 4 2 1 30 29 H 1.07998 * 119.38628 * 0.02562 * 6 5 4 31 30 H 1.07996 * 119.93387 * 180.02562 * 7 6 5 32 31 H 1.08002 * 120.51922 * 179.97438 * 8 7 6 33 32 H 0.96998 * 120.00010 * 4.95370 * 12 10 9 34 33 H 1.07998 * 120.21673 * 359.95507 * 14 13 12 35 34 H 1.08006 * 120.00113 * 359.96111 * 16 15 14 36 35 H 1.07997 * 119.57986 * 180.02562 * 17 16 15 37 36 H 0.96700 * 114.00102 * 180.02562 * 20 19 18 38 37 H 0.96702 * 114.00143 * 179.97438 * 21 19 18 39 38 H 1.07996 * 120.25103 * 180.02562 * 22 18 17 40 39 H 1.07995 * 120.05250 * 359.69500 * 24 23 22 41 40 H 1.08006 * 119.55663 * 179.97438 * 25 24 23 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 1.8289 1.0558 0.0000 4 6 1.9727 -1.3053 0.0006 5 7 1.0206 -2.4187 0.0005 6 6 0.5880 -2.9253 -1.1788 7 6 -0.2943 -3.9562 -1.2207 8 6 -0.7737 -4.5161 -0.0367 9 6 -0.3331 -4.0000 1.1804 10 6 -0.8157 -4.5627 2.4504 11 8 -1.5165 -5.5571 2.4478 12 7 -0.4817 -3.9768 3.6172 13 6 -0.8522 -4.5677 4.8262 14 6 -0.0088 -4.4830 5.9136 15 6 -0.3834 -5.0772 7.1279 16 6 0.4547 -5.0082 8.2569 17 6 0.0727 -5.5896 9.4222 18 6 -1.1549 -6.2652 9.5213 19 8 -0.7065 -6.8452 12.0058 20 8 -2.8099 -7.6137 10.9888 21 6 -2.0038 -6.3465 8.4306 22 6 -1.6257 -5.7574 7.2163 23 6 -2.4622 -5.8254 6.0863 24 6 -2.0764 -5.2415 4.9217 25 6 0.5851 -2.9181 1.1726 26 8 0.9822 -2.4457 2.2237 27 1 2.5993 -1.3626 0.8906 28 1 2.5993 -1.3634 -0.8893 29 1 0.9517 -2.5012 -2.1030 30 1 -0.6249 -4.3442 -2.1728 31 1 -1.4760 -5.3361 -0.0627 32 1 0.0163 -3.1444 3.6168 33 1 0.9340 -3.9629 5.8310 34 1 1.4019 -4.4927 8.1956 35 1 0.7207 -5.5322 10.2842 36 1 -1.0472 -7.2836 12.7975 37 1 -2.9778 -7.9889 11.8641 38 1 -2.9467 -6.8667 8.5126 39 1 -3.4093 -6.3411 6.1447 40 1 -2.7225 -5.2975 4.0580 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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) 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 REAL300009850712.mol2 41 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 21:57:33 Heat of formation + Delta-G solvation = -34.320045 kcal Electronic energy + Delta-G solvation = -31623.354800 eV Core-core repulsion = 26795.906959 eV Total energy + Delta-G solvation = -4827.447841 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 354.113 amu Computer time = 1.53 seconds Orbital eigenvalues (eV) -42.74522 -42.02870 -40.78833 -39.53463 -38.30078 -37.89584 -35.51180 -35.41039 -34.95549 -33.96266 -33.15385 -32.58776 -31.58096 -31.11731 -29.75307 -29.26797 -26.20807 -24.87734 -24.02254 -23.85745 -23.42360 -22.16497 -20.71604 -19.45838 -19.29405 -18.41928 -18.24654 -17.85046 -17.46299 -17.29728 -16.89745 -16.62544 -16.28314 -16.00254 -15.89113 -15.74579 -15.69234 -15.51263 -15.40536 -15.16413 -15.12352 -14.99324 -14.74905 -14.44962 -13.94805 -13.59386 -13.49346 -13.37538 -13.11744 -13.11072 -13.01801 -12.37025 -11.73826 -11.48727 -11.37211 -11.28849 -11.21479 -11.13978 -11.03498 -10.55572 -10.43514 -10.20588 -9.86717 -9.78419 -9.16963 -8.99817 -6.58951 -2.90152 -1.14416 -0.70135 -0.53932 0.49932 0.79808 1.24910 1.45342 1.71238 2.05276 2.57449 2.70925 2.80363 2.85957 3.08071 3.25232 3.39090 3.47305 3.60955 3.65471 3.74408 3.92644 3.95196 4.00399 4.01575 4.13741 4.22256 4.26776 4.32661 4.44799 4.45621 4.56870 4.69883 4.79294 4.84179 4.93262 4.94657 5.06780 5.10491 5.17841 5.22272 5.49289 5.65488 5.94647 6.24380 6.41418 6.59490 6.78660 7.01680 7.81608 8.08938 Molecular weight = 354.11amu Principal moments of inertia in cm(-1) A = 0.018674 B = 0.002226 C = 0.002059 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1499.046740 B =12574.885069 C =13597.846935 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.716 6.716 2 C 0.468 3.532 3 O -0.730 6.730 4 C 0.036 3.964 5 N -0.462 5.462 6 C 0.183 3.817 7 C -0.239 4.239 8 C 0.090 3.910 9 C -0.335 4.335 10 C 0.589 3.411 11 O -0.548 6.548 12 N -0.669 5.669 13 C 0.168 3.832 14 C -0.135 4.135 15 C -0.029 4.029 16 C -0.020 4.020 17 C -0.114 4.114 18 C 0.318 3.682 19 O -0.736 6.736 20 O -0.748 6.748 21 C -0.066 4.066 22 C -0.037 4.037 23 C -0.063 4.063 24 C -0.111 4.111 25 C 0.520 3.480 26 O -0.590 6.590 27 H 0.103 0.897 28 H 0.143 0.857 29 H 0.201 0.799 30 H 0.205 0.795 31 H 0.174 0.826 32 H 0.426 0.574 33 H 0.163 0.837 34 H 0.215 0.785 35 H 0.183 0.817 36 H 0.333 0.667 37 H 0.332 0.668 38 H 0.185 0.815 39 H 0.172 0.828 40 H 0.145 0.855 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.249 -15.607 0.891 15.634 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 -0.633 6.633 2 C 0.306 3.694 3 O -0.648 6.648 4 C -0.088 4.088 5 N -0.165 5.165 6 C 0.050 3.950 7 C -0.261 4.261 8 C 0.066 3.934 9 C -0.342 4.342 10 C 0.381 3.619 11 O -0.429 6.429 12 N -0.322 5.322 13 C 0.072 3.928 14 C -0.156 4.156 15 C -0.030 4.030 16 C -0.037 4.037 17 C -0.131 4.131 18 C 0.312 3.688 19 O -0.567 6.567 20 O -0.579 6.579 21 C -0.083 4.083 22 C -0.038 4.038 23 C -0.082 4.082 24 C -0.131 4.131 25 C 0.325 3.675 26 O -0.477 6.477 27 H 0.121 0.879 28 H 0.160 0.840 29 H 0.217 0.783 30 H 0.222 0.778 31 H 0.191 0.809 32 H 0.274 0.726 33 H 0.181 0.819 34 H 0.232 0.768 35 H 0.200 0.800 36 H 0.168 0.832 37 H 0.167 0.833 38 H 0.202 0.798 39 H 0.190 0.810 40 H 0.162 0.838 Dipole moment (debyes) X Y Z Total from point charges -0.163 -14.841 0.122 14.842 hybrid contribution -0.391 -0.348 2.305 2.364 sum -0.554 -15.189 2.428 15.392 Atomic orbital electron populations 1.90650 1.19328 1.91069 1.62275 1.19191 0.86544 0.88048 0.75651 1.90669 1.74393 1.36113 1.63639 1.23027 0.92647 0.86330 1.06775 1.45156 1.36225 1.27545 1.07565 1.23168 0.90992 0.91000 0.89792 1.21186 1.03292 1.00653 1.00929 1.22356 0.88878 0.92525 0.89648 1.20627 1.11930 1.05680 0.95928 1.17643 0.78629 0.82274 0.83336 1.90710 1.38472 1.26190 1.87565 1.44298 1.56409 1.27805 1.03660 1.18329 0.93473 0.94780 0.86224 1.21101 1.00468 1.03359 0.90626 1.18232 0.93474 0.96580 0.94707 1.21431 1.01004 0.95940 0.85365 1.21300 0.93429 0.97313 1.01058 1.28575 0.94090 0.96854 0.49285 1.93461 1.49353 1.79623 1.34274 1.93453 1.53088 1.81343 1.30050 1.21811 1.02284 0.98690 0.85545 1.17631 0.95959 1.00260 0.89967 1.21126 1.00088 0.97813 0.89136 1.21262 0.94957 0.97598 0.99257 1.17276 0.82852 0.84183 0.83198 1.90487 1.62039 1.64605 1.30612 0.87893 0.83975 0.78254 0.77826 0.80910 0.72624 0.81911 0.76809 0.80000 0.83202 0.83297 0.79805 0.81033 0.83771 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.72 -46.39 17.33 19.03 0.33 -46.06 16 2 C 0.47 27.45 8.12 71.24 0.58 28.03 16 3 O -0.73 -48.67 18.00 19.07 0.34 -48.32 16 4 C 0.04 1.46 5.87 85.64 0.50 1.97 16 5 N -0.46 -16.25 2.06 -653.76 -1.35 -17.60 16 6 C 0.18 4.37 10.25 83.56 0.86 5.22 16 7 C -0.24 -4.27 9.99 21.99 0.22 -4.05 16 8 C 0.09 2.01 9.70 22.83 0.22 2.23 16 9 C -0.33 -10.47 5.92 -19.79 -0.12 -10.59 16 10 C 0.59 18.37 7.57 86.56 0.66 19.02 16 11 O -0.55 -17.01 13.79 -4.20 -0.06 -17.07 16 12 N -0.67 -19.61 5.15 -306.83 -1.58 -21.19 16 13 C 0.17 3.93 6.28 38.26 0.24 4.17 16 14 C -0.13 -2.32 9.69 22.68 0.22 -2.10 16 15 C -0.03 -0.41 5.74 -21.25 -0.12 -0.53 16 16 C -0.02 -0.19 9.73 22.31 0.22 0.03 16 17 C -0.11 -1.59 9.65 22.23 0.21 -1.38 16 18 C 0.32 6.71 9.78 22.86 0.22 6.93 16 19 O -0.74 -26.43 17.20 -127.47 -2.19 -28.62 16 20 O -0.75 -27.35 17.19 -127.47 -2.19 -29.54 16 21 C -0.07 -1.11 9.49 22.79 0.22 -0.89 16 22 C -0.04 -0.57 5.74 -21.29 -0.12 -0.70 16 23 C -0.06 -0.98 9.74 22.34 0.22 -0.76 16 24 C -0.11 -2.36 8.59 22.16 0.19 -2.17 16 25 C 0.52 19.71 7.43 85.17 0.63 20.34 16 26 O -0.59 -25.25 13.29 -4.96 -0.07 -25.32 16 27 H 0.10 4.25 7.39 -2.39 -0.02 4.23 16 28 H 0.14 4.37 8.00 -2.39 -0.02 4.35 16 29 H 0.20 3.22 8.01 -2.91 -0.02 3.20 16 30 H 0.20 1.56 8.06 -2.91 -0.02 1.54 16 31 H 0.17 2.93 7.71 -2.91 -0.02 2.91 16 32 H 0.43 13.84 5.54 -92.71 -0.51 13.33 16 33 H 0.16 2.25 8.06 -2.91 -0.02 2.23 16 34 H 0.22 0.30 8.06 -2.91 -0.02 0.28 16 35 H 0.18 2.42 7.73 -2.91 -0.02 2.40 16 36 H 0.33 10.46 8.90 -74.06 -0.66 9.80 16 37 H 0.33 10.63 8.90 -74.06 -0.66 9.97 16 38 H 0.18 2.97 7.73 -2.91 -0.02 2.95 16 39 H 0.17 1.67 8.06 -2.91 -0.02 1.65 16 40 H 0.14 3.42 6.17 -2.91 -0.02 3.40 16 Total: -1.00 -102.94 361.62 -3.79 -106.74 By element: Atomic # 1 Polarization: 64.29 SS G_CDS: -2.07 Total: 62.22 kcal Atomic # 6 Polarization: 59.73 SS G_CDS: 5.05 Total: 64.77 kcal Atomic # 7 Polarization: -35.86 SS G_CDS: -2.93 Total: -38.79 kcal Atomic # 8 Polarization: -191.11 SS G_CDS: -3.84 Total: -194.94 kcal Total: -102.94 -3.79 -106.74 kcal The number of atoms in the molecule is 40 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. REAL300009850712.mol2 41 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 72.418 kcal (2) G-P(sol) polarization free energy of solvation -102.945 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -30.527 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.793 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -106.738 kcal (6) G-S(sol) free energy of system = (1) + (5) -34.320 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.53 seconds