Wall clock time and date at job start Tue Jan 14 2020 11:02:52 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 C 2 2 C 1.53002 * 1 3 3 C 1.53001 * 109.47090 * 2 1 4 4 C 1.53001 * 109.47143 * 119.99994 * 2 1 3 5 5 N 1.46499 * 109.47154 * 300.00133 * 4 2 1 6 6 C 1.34775 * 119.99934 * 179.97438 * 5 4 2 7 7 O 1.21582 * 119.99786 * 0.02562 * 6 5 4 8 8 N 1.34769 * 119.99995 * 179.97438 * 6 5 4 9 9 C 1.39186 * 120.00048 * 185.67844 * 8 6 5 10 10 C 1.35159 * 120.00780 * 25.09454 * 9 8 6 11 11 C 1.40131 * 122.28249 * 180.02562 * 10 9 8 12 12 C 1.34671 * 122.50348 * 359.97438 * 11 10 9 13 13 C 1.47643 * 120.35127 * 0.02562 * 12 11 10 14 14 C 1.48119 * 117.50484 * 359.72655 * 13 12 11 15 15 N 1.32245 * 116.67309 * 179.68236 * 14 13 12 16 Xx 1.67117 * 100.50324 * 0.45181 * 15 14 13 17 16 N 1.32734 * 125.96775 * 179.97438 * 13 12 11 18 17 C 1.50701 * 109.47097 * 240.00041 * 2 1 3 19 18 O 1.21918 * 120.00320 * 239.99960 * 18 2 1 20 19 O 1.21922 * 119.99990 * 60.00272 * 18 2 1 21 20 H 1.08995 * 109.46691 * 299.99988 * 1 2 3 22 21 H 1.09005 * 109.46805 * 60.00064 * 1 2 3 23 22 H 1.09001 * 109.47079 * 179.97438 * 1 2 3 24 23 H 1.09001 * 109.46744 * 180.02562 * 3 2 1 25 24 H 1.08995 * 109.47325 * 299.99727 * 3 2 1 26 25 H 1.08996 * 109.46880 * 60.00155 * 3 2 1 27 26 H 1.09001 * 109.47122 * 179.97438 * 4 2 1 28 27 H 1.09009 * 109.46743 * 59.99895 * 4 2 1 29 28 H 0.96996 * 119.99533 * 0.02562 * 5 4 2 30 29 H 0.97002 * 120.00215 * 5.68438 * 8 6 5 31 30 H 1.08001 * 118.86453 * 359.97305 * 10 9 8 32 31 H 1.07998 * 118.74507 * 179.97438 * 11 10 9 33 32 H 1.07991 * 119.82657 * 179.97438 * 12 11 10 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 2.0400 -0.7212 1.2492 5 7 1.5517 -0.0307 2.4454 6 6 1.8769 -0.4914 3.6695 7 8 2.5759 -1.4800 3.7810 8 7 1.4280 0.1441 4.7699 9 6 1.8585 -0.2590 6.0306 10 6 3.0448 -0.8916 6.1696 11 6 3.5241 -1.3183 7.4153 12 6 2.8380 -1.1280 8.5585 13 6 1.5275 -0.4483 8.5377 14 6 1.0159 0.0112 7.2258 15 7 -0.1621 0.6120 7.2254 16 7 0.7595 -0.2035 9.5923 17 6 2.0324 -0.7104 -1.2305 18 8 2.7333 -1.7017 -1.1187 19 8 1.7378 -0.2938 -2.3378 20 1 -0.3632 0.5138 0.8900 21 1 -0.3633 0.5139 -0.8900 22 1 -0.3633 -1.0277 -0.0005 23 1 3.1300 1.4424 -0.0005 24 1 1.6768 1.9563 -0.8900 25 1 1.6767 1.9563 0.8900 26 1 3.1300 -0.7216 1.2490 27 1 1.6766 -1.7490 1.2492 28 1 0.9937 0.7577 2.3563 29 1 0.8049 0.8825 4.6833 30 1 3.6439 -1.0753 5.2899 31 1 4.4800 -1.8189 7.4603 32 1 3.2482 -1.4751 9.4952 RHF calculation, no. of doubly occupied orbitals= 50 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 REAL300013458589.mol2 33 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 11:02:52 Heat of formation + Delta-G solvation = 12.143060 kcal Electronic energy + Delta-G solvation = -20803.775355 eV Core-core repulsion = 17302.785883 eV Total energy + Delta-G solvation = -3500.989472 eV No. of doubly occupied orbitals = 50 Molecular weight (most abundant/longest-lived isotopes) = 261.113 amu Computer time = 2.63 seconds Orbital eigenvalues (eV) -41.99572 -40.39758 -39.52926 -37.26621 -36.22539 -35.16363 -34.94414 -34.03511 -32.71134 -29.62199 -28.20395 -27.43689 -26.40434 -24.03504 -22.59639 -22.10341 -21.39530 -19.85062 -18.96310 -18.18913 -17.22425 -16.80840 -16.58772 -16.36937 -16.16404 -15.85617 -15.62037 -15.12270 -14.92402 -14.77699 -14.49965 -14.34757 -14.02285 -13.34164 -13.20861 -13.17988 -12.98172 -12.80525 -12.55077 -11.93386 -11.79742 -11.76167 -11.40577 -11.06224 -10.32514 -10.28114 -10.16045 -9.43516 -9.20844 -8.86522 -2.81174 -1.30911 0.51233 0.97229 1.22380 1.83807 2.46358 2.62149 2.98872 3.06735 3.34793 3.55351 3.78763 3.91636 4.10167 4.12531 4.21033 4.40619 4.55009 4.65891 4.69826 4.77685 4.78905 4.91148 4.91625 5.01466 5.06095 5.21326 5.26273 5.32963 5.38756 5.41138 5.47888 5.70284 5.84299 6.71849 7.23558 8.05905 8.36852 Molecular weight = 261.11amu Principal moments of inertia in cm(-1) A = 0.041618 B = 0.004496 C = 0.004203 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 672.630122 B = 6226.718460 C = 6660.055523 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.117 4.117 2 C -0.137 4.137 3 C -0.115 4.115 4 C 0.189 3.811 5 N -0.713 5.713 6 C 0.705 3.295 7 O -0.589 6.589 8 N -0.655 5.655 9 C 0.218 3.782 10 C -0.151 4.151 11 C 0.018 3.982 12 C -0.117 4.117 13 C 0.200 3.800 14 C 0.152 3.848 15 N -0.457 5.457 16 N -0.302 5.302 17 C 0.483 3.517 18 O -0.734 6.734 19 O -0.733 6.733 20 H 0.090 0.910 21 H 0.051 0.949 22 H 0.036 0.964 23 H 0.041 0.959 24 H 0.050 0.950 25 H 0.092 0.908 26 H 0.052 0.948 27 H 0.044 0.956 28 H 0.412 0.588 29 H 0.422 0.578 30 H 0.161 0.839 31 H 0.200 0.800 32 H 0.204 0.796 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.910 4.142 23.235 23.781 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 C -0.174 4.174 2 C -0.140 4.140 3 C -0.172 4.172 4 C 0.064 3.936 5 N -0.369 5.369 6 C 0.406 3.594 7 O -0.467 6.467 8 N -0.300 5.300 9 C 0.112 3.888 10 C -0.178 4.178 11 C -0.005 4.005 12 C -0.143 4.143 13 C -0.027 4.027 14 C -0.081 4.081 15 N -0.216 5.216 16 N -0.060 5.060 17 C 0.321 3.679 18 O -0.653 6.653 19 O -0.651 6.651 20 H 0.109 0.891 21 H 0.070 0.930 22 H 0.056 0.944 23 H 0.060 0.940 24 H 0.069 0.931 25 H 0.111 0.889 26 H 0.070 0.930 27 H 0.063 0.937 28 H 0.250 0.750 29 H 0.260 0.740 30 H 0.178 0.822 31 H 0.217 0.783 32 H 0.221 0.779 Dipole moment (debyes) X Y Z Total from point charges 1.341 4.101 24.070 24.454 hybrid contribution -0.309 0.353 -0.860 0.979 sum 1.031 4.453 23.211 23.656 Atomic orbital electron populations 1.21574 0.92088 1.01202 1.02522 1.21665 0.98535 0.98433 0.95398 1.21564 1.00218 0.92914 1.02549 1.20605 0.97878 0.94261 0.80835 1.45067 1.55528 1.33097 1.03210 1.15804 0.80703 0.82353 0.80551 1.90897 1.42823 1.27515 1.85448 1.42274 1.49361 1.36152 1.02206 1.17730 0.90294 1.00730 0.79999 1.21289 0.94238 1.01016 1.01280 1.21365 1.00012 0.90393 0.88767 1.22259 0.87178 1.02062 1.02794 1.27559 0.95932 0.86751 0.92483 1.24525 0.95902 0.99368 0.88338 1.87858 1.05691 0.99369 1.28642 1.87974 0.97636 1.25253 0.95160 1.18955 0.78681 0.82470 0.87782 1.90605 1.48933 1.34734 1.90992 1.90578 1.68776 1.74198 1.31519 0.89103 0.93010 0.94441 0.94000 0.93121 0.88948 0.92953 0.93715 0.74991 0.74022 0.82201 0.78304 0.77889 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 63. 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 C -0.12 -4.38 8.21 71.98 0.59 -3.79 16 2 C -0.14 -6.11 0.70 -52.93 -0.04 -6.14 16 3 C -0.12 -4.21 8.21 71.98 0.59 -3.62 16 4 C 0.19 7.66 3.85 86.38 0.33 7.99 16 5 N -0.71 -20.18 4.96 -478.54 -2.37 -22.56 16 6 C 0.71 19.78 8.33 179.06 1.49 21.27 16 7 O -0.59 -20.20 13.49 -3.97 -0.05 -20.26 16 8 N -0.65 -14.09 5.36 -312.15 -1.67 -15.76 16 9 C 0.22 4.46 6.64 40.07 0.27 4.72 16 10 C -0.15 -2.47 8.58 22.02 0.19 -2.28 16 11 C 0.02 0.13 9.83 21.91 0.22 0.35 16 12 C -0.12 -0.95 10.27 23.94 0.25 -0.70 16 13 C 0.20 3.70 7.36 44.12 0.32 4.02 16 14 C 0.15 3.45 7.33 44.51 0.33 3.78 16 15 N -0.46 -12.98 18.95 -42.73 -0.81 -13.79 16 16 N -0.30 -7.03 19.05 -43.27 -0.82 -7.86 16 17 C 0.48 30.56 6.72 71.24 0.48 31.04 16 18 O -0.73 -51.79 16.88 19.06 0.32 -51.47 16 19 O -0.73 -51.32 17.67 19.05 0.34 -50.99 16 20 H 0.09 2.42 6.86 -2.39 -0.02 2.41 16 21 H 0.05 2.05 8.09 -2.38 -0.02 2.03 16 22 H 0.04 1.47 8.14 -2.39 -0.02 1.45 16 23 H 0.04 1.58 8.14 -2.39 -0.02 1.56 16 24 H 0.05 1.97 8.09 -2.39 -0.02 1.95 16 25 H 0.09 2.35 6.86 -2.39 -0.02 2.34 16 26 H 0.05 2.34 8.10 -2.39 -0.02 2.32 16 27 H 0.04 2.06 8.10 -2.38 -0.02 2.04 16 28 H 0.41 8.84 6.18 -92.71 -0.57 8.26 16 29 H 0.42 7.45 8.77 -92.71 -0.81 6.63 16 30 H 0.16 3.25 5.60 -2.91 -0.02 3.24 16 31 H 0.20 -0.21 8.06 -2.91 -0.02 -0.23 16 32 H 0.20 0.12 8.06 -2.92 -0.02 0.10 16 Total: -1.00 -90.28 281.45 -1.66 -91.94 By element: Atomic # 1 Polarization: 35.70 SS G_CDS: -1.60 Total: 34.10 kcal Atomic # 6 Polarization: 51.62 SS G_CDS: 5.02 Total: 56.64 kcal Atomic # 7 Polarization: -54.29 SS G_CDS: -5.68 Total: -59.97 kcal Atomic # 8 Polarization: -123.31 SS G_CDS: 0.60 Total: -122.71 kcal Total: -90.28 -1.66 -91.94 kcal The number of atoms in the molecule is 32 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. REAL300013458589.mol2 33 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 104.084 kcal (2) G-P(sol) polarization free energy of solvation -90.280 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 13.804 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.661 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -91.940 kcal (6) G-S(sol) free energy of system = (1) + (5) 12.143 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.63 seconds