Wall clock time and date at job start Tue Jan 14 2020 11:17:38 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 1.21918 * 1 3 3 O 1.21921 * 120.00213 * 2 1 4 4 C 1.50702 * 119.99907 * 179.97438 * 2 1 3 5 5 H 1.08994 * 112.85280 * 281.19346 * 4 2 1 6 6 C 1.53778 * 113.69274 * 52.46958 * 4 2 1 7 7 C 1.53778 * 87.08596 * 139.98887 * 6 4 2 8 8 H 1.08997 * 113.68949 * 89.12083 * 7 6 4 9 9 N 1.46493 * 113.61780 * 220.01844 * 7 6 4 10 10 C 1.34779 * 120.00068 * 252.49714 * 9 7 6 11 11 O 1.21582 * 119.99756 * 359.97438 * 10 9 7 12 12 N 1.34772 * 119.99881 * 179.97438 * 10 9 7 13 13 C 1.39183 * 119.99890 * 185.67906 * 12 10 9 14 14 C 1.35163 * 120.01094 * 25.08938 * 13 12 10 15 15 C 1.40126 * 122.28185 * 179.97438 * 14 13 12 16 16 C 1.34673 * 122.50654 * 0.02562 * 15 14 13 17 17 C 1.47648 * 120.35122 * 0.02562 * 16 15 14 18 18 C 1.48117 * 117.49958 * 359.97438 * 17 16 15 19 19 N 1.32253 * 116.67175 * 179.97438 * 18 17 16 20 Xx 1.67114 * 100.49985 * 0.02562 * 19 18 17 21 20 N 1.32731 * 125.96686 * 179.70951 * 17 16 15 22 21 C 1.53785 * 113.61056 * 150.00261 * 4 2 1 23 22 H 1.09005 * 113.61651 * 25.43631 * 6 4 2 24 23 H 1.09003 * 113.61163 * 254.53953 * 6 4 2 25 24 H 0.97007 * 120.00017 * 72.49586 * 9 7 6 26 25 H 0.97005 * 120.00560 * 5.68509 * 12 10 9 27 26 H 1.08001 * 118.86046 * 359.97438 * 14 13 12 28 27 H 1.07996 * 118.74599 * 180.02562 * 15 14 13 29 28 H 1.07993 * 119.82603 * 179.97438 * 16 15 14 30 29 H 1.09001 * 113.61542 * 105.39191 * 22 4 2 31 30 H 1.08994 * 113.61705 * 334.47901 * 22 4 2 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 1.8288 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 1 2.0155 -1.7688 0.9861 6 6 1.5387 -2.2697 -1.1157 7 6 3.0269 -2.6181 -1.2854 8 1 3.3590 -3.4406 -0.6521 9 7 3.4373 -2.7745 -2.6830 10 6 3.7056 -4.0009 -3.1733 11 8 3.6074 -4.9774 -2.4556 12 7 4.0827 -4.1448 -4.4592 13 6 4.2451 -5.4176 -4.9985 14 6 3.5766 -6.4664 -4.4693 15 6 3.7042 -7.7672 -4.9746 16 6 4.5001 -8.0627 -6.0200 17 6 5.2838 -7.0022 -6.6842 18 6 5.1549 -5.6242 -6.1564 19 7 5.8644 -4.6874 -6.7631 20 7 6.1036 -7.1681 -7.7148 21 6 3.3375 -1.2287 -0.7040 22 1 1.1059 -1.7689 -1.9818 23 1 0.9327 -3.1035 -0.7611 24 1 3.5160 -1.9954 -3.2555 25 1 4.2410 -3.3614 -5.0089 26 1 2.9215 -6.2961 -3.6277 27 1 3.1428 -8.5630 -4.5079 28 1 4.5661 -9.0808 -6.3739 29 1 4.1838 -1.2222 -0.0170 30 1 3.3966 -0.4434 -1.4574 RHF calculation, no. of doubly occupied orbitals= 49 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 REAL300013458616.mol2 31 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 11:17:38 Heat of formation + Delta-G solvation = 39.003618 kcal Electronic energy + Delta-G solvation = -19924.339919 eV Core-core repulsion = 16451.826687 eV Total energy + Delta-G solvation = -3472.513233 eV No. of doubly occupied orbitals = 49 Molecular weight (most abundant/longest-lived isotopes) = 259.097 amu Computer time = 2.00 seconds Orbital eigenvalues (eV) -42.02335 -40.65726 -39.53407 -38.23183 -36.24040 -35.24342 -34.86778 -34.49604 -32.73838 -29.56638 -27.00591 -26.56769 -26.28876 -23.56567 -22.10759 -21.54402 -21.24073 -19.93973 -19.27354 -18.27316 -17.29962 -16.95024 -16.59565 -16.47810 -16.24935 -15.80657 -15.67338 -15.10873 -15.03318 -14.77396 -14.68377 -14.02858 -13.47065 -13.35729 -13.33619 -12.92931 -12.56025 -12.27407 -12.09808 -11.80072 -11.42909 -11.32505 -11.03538 -10.36068 -10.25816 -10.14082 -9.43042 -9.21583 -8.86550 -2.81087 -1.30844 0.51542 0.97345 1.25084 1.82057 2.46421 2.61510 2.95228 3.09035 3.34886 3.55554 3.60238 3.69925 3.94862 4.02997 4.10649 4.21219 4.51967 4.58447 4.70137 4.77540 4.80727 4.83901 5.02677 5.04399 5.04780 5.23370 5.27070 5.33861 5.43495 5.55327 5.74773 5.84894 6.69377 7.21959 8.04657 8.37569 Molecular weight = 259.10amu Principal moments of inertia in cm(-1) A = 0.047008 B = 0.004120 C = 0.003925 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 595.504708 B = 6794.840783 C = 7131.847296 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.743 6.743 2 C 0.477 3.523 3 O -0.738 6.738 4 C -0.180 4.180 5 H 0.105 0.895 6 C -0.118 4.118 7 C 0.164 3.836 8 H 0.132 0.868 9 N -0.713 5.713 10 C 0.710 3.290 11 O -0.582 6.582 12 N -0.660 5.660 13 C 0.216 3.784 14 C -0.146 4.146 15 C 0.018 3.982 16 C -0.118 4.118 17 C 0.199 3.801 18 C 0.152 3.848 19 N -0.461 5.461 20 N -0.305 5.305 21 C -0.111 4.111 22 H 0.064 0.936 23 H 0.079 0.921 24 H 0.410 0.590 25 H 0.420 0.580 26 H 0.166 0.834 27 H 0.202 0.798 28 H 0.204 0.796 29 H 0.086 0.914 30 H 0.072 0.928 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.253 -23.600 -11.276 27.143 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 -0.662 6.662 2 C 0.317 3.683 3 O -0.656 6.656 4 C -0.201 4.201 5 H 0.124 0.876 6 C -0.157 4.157 7 C 0.059 3.941 8 H 0.150 0.850 9 N -0.366 5.366 10 C 0.411 3.589 11 O -0.461 6.461 12 N -0.305 5.305 13 C 0.110 3.890 14 C -0.174 4.174 15 C -0.005 4.005 16 C -0.144 4.144 17 C -0.028 4.028 18 C -0.082 4.082 19 N -0.219 5.219 20 N -0.064 5.064 21 C -0.149 4.149 22 H 0.082 0.918 23 H 0.098 0.902 24 H 0.247 0.753 25 H 0.257 0.743 26 H 0.183 0.817 27 H 0.219 0.781 28 H 0.220 0.780 29 H 0.104 0.896 30 H 0.090 0.910 Dipole moment (debyes) X Y Z Total from point charges 8.755 -23.082 -12.497 27.670 hybrid contribution -0.276 1.190 0.017 1.222 sum 8.479 -21.892 -12.480 26.587 Atomic orbital electron populations 1.90567 1.20457 1.91704 1.63448 1.19139 0.85924 0.88529 0.74704 1.90563 1.74410 1.37380 1.63259 1.23164 0.98510 0.98276 1.00188 0.87646 1.23123 0.97252 0.97983 0.97387 1.22378 0.93266 0.97777 0.80656 0.85047 1.45149 1.71096 1.07076 1.13275 1.15801 0.77908 0.84406 0.80800 1.90867 1.59429 1.37779 1.57977 1.42372 1.69136 1.07513 1.11436 1.17736 0.92236 0.86245 0.92740 1.21314 1.00880 0.92336 1.02854 1.21390 0.92006 0.96373 0.90717 1.22276 1.01534 0.92567 0.98008 1.27601 0.90898 0.91820 0.92492 1.24632 0.98121 0.87756 0.97652 1.87876 1.10341 1.15909 1.07758 1.87979 1.13671 0.89694 1.15022 1.23024 0.96484 0.95812 0.99611 0.91773 0.90210 0.75339 0.74286 0.81679 0.78099 0.77978 0.89551 0.90963 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 72. 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 -0.74 -53.69 17.88 19.06 0.34 -53.35 16 2 C 0.48 30.99 7.47 71.24 0.53 31.52 16 3 O -0.74 -52.53 17.41 19.05 0.33 -52.20 16 4 C -0.18 -8.34 4.22 -11.01 -0.05 -8.39 16 5 H 0.11 4.46 8.14 -2.39 -0.02 4.44 16 6 C -0.12 -4.48 7.34 31.12 0.23 -4.25 16 7 C 0.16 4.90 4.24 45.52 0.19 5.10 16 8 H 0.13 3.66 7.46 -2.39 -0.02 3.64 16 9 N -0.71 -17.38 5.36 -455.31 -2.44 -19.82 16 10 C 0.71 16.84 8.33 179.06 1.49 18.34 16 11 O -0.58 -15.88 13.10 -3.97 -0.05 -15.93 16 12 N -0.66 -13.05 5.36 -312.15 -1.67 -14.72 16 13 C 0.22 4.02 6.64 40.07 0.27 4.29 16 14 C -0.15 -2.00 8.58 22.02 0.19 -1.81 16 15 C 0.02 0.09 9.83 21.91 0.22 0.31 16 16 C -0.12 -0.79 10.27 23.94 0.25 -0.55 16 17 C 0.20 3.52 7.36 44.12 0.32 3.84 16 18 C 0.15 3.33 7.33 44.51 0.33 3.65 16 19 N -0.46 -13.01 18.95 -42.73 -0.81 -13.81 16 20 N -0.31 -6.99 19.05 -43.27 -0.82 -7.81 16 21 C -0.11 -4.07 7.05 31.12 0.22 -3.85 16 22 H 0.06 2.62 8.10 -2.38 -0.02 2.60 16 23 H 0.08 2.79 8.14 -2.39 -0.02 2.77 16 24 H 0.41 8.62 8.75 -92.70 -0.81 7.81 16 25 H 0.42 7.33 8.77 -92.70 -0.81 6.52 16 26 H 0.17 2.71 5.60 -2.91 -0.02 2.69 16 27 H 0.20 -0.72 8.06 -2.91 -0.02 -0.74 16 28 H 0.20 -0.12 8.06 -2.91 -0.02 -0.14 16 29 H 0.09 2.83 8.14 -2.39 -0.02 2.81 16 30 H 0.07 2.86 7.95 -2.39 -0.02 2.84 16 Total: -1.00 -91.47 272.95 -2.74 -94.21 By element: Atomic # 1 Polarization: 37.04 SS G_CDS: -1.80 Total: 35.24 kcal Atomic # 6 Polarization: 44.01 SS G_CDS: 4.19 Total: 48.20 kcal Atomic # 7 Polarization: -50.42 SS G_CDS: -5.75 Total: -56.17 kcal Atomic # 8 Polarization: -122.10 SS G_CDS: 0.62 Total: -121.48 kcal Total: -91.47 -2.74 -94.21 kcal The number of atoms in the molecule is 30 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. REAL300013458616.mol2 31 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 133.216 kcal (2) G-P(sol) polarization free energy of solvation -91.469 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 41.747 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.743 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -94.213 kcal (6) G-S(sol) free energy of system = (1) + (5) 39.004 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.00 seconds