Wall clock time and date at job start Mon Jan 13 2020 21:50:16 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 1.21925 * 1 3 3 O 1.21923 * 120.00280 * 2 1 4 4 C 1.50705 * 119.99553 * 179.97438 * 2 1 3 5 5 C 1.50701 * 110.35354 * 124.94778 * 4 2 1 6 6 O 1.21285 * 119.99957 * 120.70056 * 5 4 2 7 7 N 1.34774 * 120.00075 * 300.69500 * 5 4 2 8 8 C 1.39671 * 120.00422 * 184.53993 * 7 5 4 9 9 C 1.37843 * 119.65175 * 145.02875 * 8 7 5 10 10 C 1.40295 * 119.56242 * 180.18827 * 9 8 7 11 11 C 1.40772 * 120.95809 * 179.83772 * 10 9 8 12 12 C 1.35720 * 119.99341 * 179.74418 * 11 10 9 13 13 C 1.40473 * 120.83935 * 0.02562 * 12 11 10 14 Xx 1.57002 * 119.71416 * 180.02562 * 13 12 11 15 14 O 1.42008 * 119.99558 * 179.97438 * 14 13 12 16 15 O 1.41995 * 120.00139 * 359.97332 * 14 13 12 17 16 C 1.38430 * 120.56685 * 359.97368 * 13 12 11 18 17 C 1.40175 * 119.50076 * 0.02863 * 17 13 12 19 18 C 1.40760 * 120.99954 * 180.02562 * 18 17 13 20 19 C 1.35867 * 119.90872 * 179.97438 * 19 18 17 21 20 C 1.54575 * 110.40223 * 2.62066 * 4 2 1 22 21 C 1.55924 * 104.64358 * 241.09043 * 21 4 2 23 22 C 1.55924 * 104.49941 * 70.27823 * 22 21 4 24 23 C 1.54796 * 104.68376 * 289.78252 * 23 22 21 25 24 C 1.55928 * 104.62689 * 359.95419 * 24 23 22 26 25 C 1.56952 * 100.65068 * 326.22300 * 22 21 4 27 26 H 0.97005 * 119.99939 * 4.54900 * 7 5 4 28 27 H 1.07995 * 120.21671 * 359.75008 * 9 8 7 29 28 H 1.08002 * 120.00429 * 359.71994 * 11 10 9 30 29 H 1.07998 * 119.58163 * 179.97438 * 12 11 10 31 30 H 0.96704 * 113.99219 * 179.97438 * 15 14 13 32 31 H 0.96699 * 113.99942 * 180.02562 * 16 14 13 33 32 H 1.07999 * 120.24919 * 179.97438 * 17 13 12 34 33 H 1.08006 * 120.04734 * 359.95085 * 19 18 17 35 34 H 1.07998 * 119.56096 * 179.97438 * 20 19 18 36 35 H 1.08999 * 110.40691 * 359.88069 * 21 4 2 37 36 H 1.08999 * 110.40376 * 122.29953 * 21 4 2 38 37 H 1.09006 * 115.92425 * 199.97501 * 22 21 4 39 38 H 1.08997 * 110.40307 * 48.51344 * 23 22 21 40 39 H 1.09001 * 110.40100 * 170.93290 * 23 22 21 41 40 H 1.09001 * 110.46730 * 241.14546 * 24 23 22 42 41 H 1.09006 * 110.46410 * 118.76272 * 24 23 22 43 42 H 1.08991 * 116.53597 * 199.54309 * 25 24 23 44 43 H 1.08995 * 112.02727 * 170.30790 * 26 22 21 45 44 H 1.09004 * 112.02357 * 296.75271 * 26 22 21 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3052 0.0006 5 6 2.9357 -1.3550 -1.1575 6 8 4.1232 -1.4936 -0.9533 7 7 2.4774 -1.2458 -2.4202 8 6 3.3560 -1.3868 -3.4968 9 6 2.9184 -1.9816 -4.6607 10 6 3.8037 -2.1258 -5.7396 11 6 3.3889 -2.7318 -6.9406 12 6 4.2602 -2.8565 -7.9737 13 6 5.5798 -2.3877 -7.8635 14 8 7.9005 -2.0727 -8.9707 15 8 6.1218 -3.1597 -10.2762 16 6 6.0183 -1.7871 -6.6959 17 6 5.1343 -1.6485 -5.6168 18 6 5.5466 -1.0424 -4.4152 19 6 4.6712 -0.9191 -3.3835 20 6 0.9886 -2.4955 -0.0651 21 6 1.2471 -3.2936 1.2492 22 6 0.6838 -2.3784 2.3789 23 6 1.6678 -1.1852 2.4444 24 6 2.7335 -1.4930 1.3486 25 6 2.7889 -3.0625 1.4304 26 1 1.5373 -1.0692 -2.5814 27 1 1.9029 -2.3407 -4.7392 28 1 2.3777 -3.0978 -7.0397 29 1 3.9351 -3.3229 -8.8919 30 1 8.4312 -2.2142 -9.7667 31 1 6.7987 -3.2118 -10.9647 32 1 7.0340 -1.4288 -6.6166 33 1 6.5576 -0.6762 -4.3132 34 1 4.9936 -0.4535 -2.4639 35 1 -0.0402 -2.1368 -0.0957 36 1 1.2014 -3.1168 -0.9351 37 1 0.9121 -4.3309 1.2505 38 1 -0.3168 -2.0304 2.1225 39 1 0.6695 -2.9125 3.3290 40 1 2.1373 -1.1319 3.4267 41 1 1.1508 -0.2521 2.2202 42 1 3.6859 -0.9701 1.4351 43 1 3.1427 -3.4087 2.4015 44 1 3.3659 -3.4955 0.6133 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300009850693.mol2 45 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 21:50:16 Heat of formation + Delta-G solvation = -37.224984 kcal Electronic energy + Delta-G solvation = -31661.053610 eV Core-core repulsion = 27162.964948 eV Total energy + Delta-G solvation = -4498.088662 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 341.149 amu Computer time = 1.60 seconds Orbital eigenvalues (eV) -42.62499 -41.82937 -40.21196 -38.76541 -37.86001 -35.62196 -34.93215 -34.02104 -33.15249 -32.58151 -32.15027 -31.21824 -30.32478 -29.72126 -28.62790 -24.98177 -24.89794 -23.68942 -23.45306 -22.25608 -21.37997 -20.72820 -19.49631 -19.19752 -18.31441 -17.96048 -17.42363 -17.27433 -16.76880 -16.40978 -16.34635 -15.87381 -15.78645 -15.69444 -15.40009 -15.15989 -15.10005 -14.86263 -14.77799 -14.42899 -14.32835 -13.99320 -13.51531 -13.47354 -13.38220 -13.13711 -12.54180 -12.36367 -12.22619 -11.98102 -11.89817 -11.80817 -11.67941 -11.46866 -11.35083 -11.22489 -11.22158 -11.18653 -10.70832 -10.25751 -10.23957 -10.19966 -9.83202 -9.52092 -9.12697 -6.58358 -2.89517 -1.13163 -0.67966 0.47536 1.17381 1.60176 1.87024 2.58626 2.85829 2.87398 3.08046 3.24866 3.38866 3.50703 3.55339 3.62220 3.63989 3.73666 3.97666 4.02004 4.16929 4.20939 4.27716 4.31173 4.33618 4.43699 4.45370 4.49288 4.52506 4.55574 4.62769 4.71101 4.81121 4.90081 4.92269 4.94300 5.07183 5.08725 5.10858 5.13390 5.17787 5.20160 5.28430 5.35062 5.38368 5.58590 5.62454 6.13391 6.41855 6.60183 6.91580 7.99749 8.34110 Molecular weight = 341.15amu Principal moments of inertia in cm(-1) A = 0.023254 B = 0.002586 C = 0.002568 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1203.794372 B =10822.941695 C =10898.706930 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.707 6.707 2 C 0.507 3.493 3 O -0.736 6.736 4 C -0.148 4.148 5 C 0.551 3.449 6 O -0.542 6.542 7 N -0.670 5.670 8 C 0.165 3.835 9 C -0.121 4.121 10 C -0.030 4.030 11 C -0.012 4.012 12 C -0.113 4.113 13 C 0.321 3.679 14 O -0.753 6.753 15 O -0.731 6.731 16 C -0.072 4.072 17 C -0.035 4.035 18 C -0.067 4.067 19 C -0.117 4.117 20 C -0.101 4.101 21 C -0.089 4.089 22 C -0.109 4.109 23 C -0.127 4.127 24 C -0.073 4.073 25 C -0.107 4.107 26 H 0.420 0.580 27 H 0.182 0.818 28 H 0.225 0.775 29 H 0.187 0.813 30 H 0.332 0.668 31 H 0.334 0.666 32 H 0.180 0.820 33 H 0.164 0.836 34 H 0.125 0.875 35 H 0.075 0.925 36 H 0.076 0.924 37 H 0.139 0.861 38 H 0.048 0.952 39 H 0.092 0.908 40 H 0.079 0.921 41 H 0.022 0.978 42 H 0.076 0.924 43 H 0.093 0.907 44 H 0.065 0.935 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.074 -12.422 -5.683 13.660 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 -0.623 6.623 2 C 0.345 3.655 3 O -0.654 6.654 4 C -0.154 4.154 5 C 0.341 3.659 6 O -0.419 6.419 7 N -0.314 5.314 8 C 0.070 3.930 9 C -0.141 4.141 10 C -0.030 4.030 11 C -0.029 4.029 12 C -0.130 4.130 13 C 0.315 3.685 14 O -0.584 6.584 15 O -0.562 6.562 16 C -0.089 4.089 17 C -0.036 4.036 18 C -0.085 4.085 19 C -0.137 4.137 20 C -0.139 4.139 21 C -0.107 4.107 22 C -0.146 4.146 23 C -0.164 4.164 24 C -0.092 4.092 25 C -0.144 4.144 26 H 0.258 0.742 27 H 0.200 0.800 28 H 0.242 0.758 29 H 0.204 0.796 30 H 0.166 0.834 31 H 0.169 0.831 32 H 0.197 0.803 33 H 0.182 0.818 34 H 0.143 0.857 35 H 0.093 0.907 36 H 0.094 0.906 37 H 0.156 0.844 38 H 0.067 0.933 39 H 0.110 0.890 40 H 0.098 0.902 41 H 0.041 0.959 42 H 0.094 0.906 43 H 0.111 0.889 44 H 0.084 0.916 Dipole moment (debyes) X Y Z Total from point charges -0.324 -11.990 -4.246 12.724 hybrid contribution 1.639 0.856 -1.827 2.600 sum 1.315 -11.134 -6.073 12.750 Atomic orbital electron populations 1.90589 1.18767 1.90263 1.62691 1.18181 0.85824 0.86559 0.74967 1.90657 1.74622 1.36684 1.63423 1.23068 0.96930 1.01082 0.94301 1.20558 0.88899 0.72639 0.83797 1.90556 1.17198 1.48981 1.85169 1.43602 1.12932 1.70332 1.04511 1.18285 0.90737 0.95640 0.88326 1.21156 1.02214 1.00326 0.90448 1.18269 0.92006 0.97409 0.95350 1.21498 0.99979 0.95366 0.86032 1.21370 0.85603 1.02527 1.03547 1.28598 0.71700 1.08136 0.60027 1.93462 1.42180 1.87564 1.35195 1.93453 1.35461 1.87639 1.39683 1.21749 1.03826 0.97176 0.86171 1.17585 0.91773 1.02770 0.91475 1.21025 1.01095 0.96849 0.89531 1.21177 0.93257 0.99245 1.00014 1.22627 0.98887 0.93092 0.99273 1.23670 0.94879 0.98902 0.93205 1.22557 0.97471 0.94958 0.99658 1.22669 0.96890 0.98372 0.98509 1.23246 0.96079 0.98378 0.91486 1.23583 0.96274 0.92288 1.02252 0.74181 0.80034 0.75845 0.79631 0.83385 0.83122 0.80323 0.81827 0.85699 0.90650 0.90561 0.84369 0.93307 0.88990 0.90230 0.95915 0.90556 0.88870 0.91616 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 -0.71 -43.85 16.06 19.04 0.31 -43.54 16 2 C 0.51 29.33 4.39 71.24 0.31 29.65 16 3 O -0.74 -49.45 17.80 19.05 0.34 -49.11 16 4 C -0.15 -6.48 0.47 -52.12 -0.02 -6.50 16 5 C 0.55 22.31 5.73 87.66 0.50 22.81 16 6 O -0.54 -22.95 13.00 -3.05 -0.04 -22.99 16 7 N -0.67 -21.91 5.18 -303.57 -1.57 -23.48 16 8 C 0.17 4.29 6.28 38.24 0.24 4.53 16 9 C -0.12 -1.91 9.69 22.68 0.22 -1.69 16 10 C -0.03 -0.40 5.74 -21.25 -0.12 -0.52 16 11 C -0.01 -0.09 9.73 22.31 0.22 0.13 16 12 C -0.11 -1.46 9.65 22.23 0.21 -1.24 16 13 C 0.32 6.86 9.78 22.86 0.22 7.08 16 14 O -0.75 -28.36 17.19 -127.47 -2.19 -30.55 16 15 O -0.73 -26.00 17.20 -127.47 -2.19 -28.19 16 16 C -0.07 -1.32 9.49 22.79 0.22 -1.11 16 17 C -0.04 -0.60 5.74 -21.29 -0.12 -0.73 16 18 C -0.07 -1.33 9.74 22.34 0.22 -1.11 16 19 C -0.12 -3.20 8.59 22.16 0.19 -3.01 16 20 C -0.10 -3.54 5.40 32.14 0.17 -3.36 16 21 C -0.09 -2.48 5.19 -7.38 -0.04 -2.52 16 22 C -0.11 -3.45 6.21 32.22 0.20 -3.25 16 23 C -0.13 -5.01 6.01 32.22 0.19 -4.81 16 24 C -0.07 -2.95 3.83 -7.26 -0.03 -2.98 16 25 C -0.11 -3.17 6.29 33.48 0.21 -2.96 16 26 H 0.42 13.15 8.64 -92.70 -0.80 12.35 16 27 H 0.18 1.56 8.06 -2.91 -0.02 1.54 16 28 H 0.23 -0.50 8.06 -2.91 -0.02 -0.52 16 29 H 0.19 2.15 7.73 -2.91 -0.02 2.13 16 30 H 0.33 10.92 8.90 -74.05 -0.66 10.26 16 31 H 0.33 10.42 8.90 -74.06 -0.66 9.76 16 32 H 0.18 3.35 7.73 -2.91 -0.02 3.33 16 33 H 0.16 2.52 8.06 -2.91 -0.02 2.50 16 34 H 0.13 4.26 6.18 -2.91 -0.02 4.24 16 35 H 0.07 3.03 6.17 -2.39 -0.01 3.02 16 36 H 0.08 2.20 7.70 -2.39 -0.02 2.19 16 37 H 0.14 2.75 8.14 -2.38 -0.02 2.73 16 38 H 0.05 1.76 7.83 -2.39 -0.02 1.74 16 39 H 0.09 2.23 8.14 -2.39 -0.02 2.21 16 40 H 0.08 2.67 8.14 -2.39 -0.02 2.65 16 41 H 0.02 1.12 6.16 -2.38 -0.01 1.11 16 42 H 0.08 3.38 7.81 -2.39 -0.02 3.36 16 43 H 0.09 2.29 8.14 -2.39 -0.02 2.27 16 44 H 0.07 1.98 7.72 -2.38 -0.02 1.96 16 Total: -1.00 -95.88 362.60 -4.79 -100.67 By element: Atomic # 1 Polarization: 71.25 SS G_CDS: -2.43 Total: 68.82 kcal Atomic # 6 Polarization: 25.39 SS G_CDS: 3.00 Total: 28.39 kcal Atomic # 7 Polarization: -21.91 SS G_CDS: -1.57 Total: -23.48 kcal Atomic # 8 Polarization: -170.61 SS G_CDS: -3.78 Total: -174.39 kcal Total: -95.88 -4.79 -100.67 kcal The number of atoms in the molecule is 44 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. REAL300009850693.mol2 45 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 63.447 kcal (2) G-P(sol) polarization free energy of solvation -95.884 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -32.437 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.788 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -100.672 kcal (6) G-S(sol) free energy of system = (1) + (5) -37.225 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.61 seconds