Wall clock time and date at job start Mon Jan 13 2020 18:48:34 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 1.21280 * 1 3 3 C 1.50695 * 120.00372 * 2 1 4 4 C 1.52992 * 109.47036 * 359.97438 * 3 2 1 5 5 O 1.42662 * 109.50507 * 294.22309 * 4 3 2 6 Xx 1.42022 * 108.84443 * 240.00328 * 5 4 3 7 6 O 1.41994 * 126.48934 * 179.97438 * 6 5 4 8 7 C 1.57026 * 107.03062 * 0.03355 * 6 5 4 9 8 C 1.39047 * 132.97493 * 179.97438 * 8 6 5 10 9 C 1.38110 * 119.70796 * 180.02562 * 9 8 6 11 10 C 1.38348 * 120.05848 * 359.97438 * 10 9 8 12 11 C 1.38414 * 120.38286 * 0.02562 * 11 10 9 13 12 C 1.37933 * 120.07302 * 359.97438 * 12 11 10 14 13 N 1.34782 * 119.99447 * 179.97438 * 2 1 3 15 14 C 1.46505 * 120.00189 * 359.97438 * 14 2 1 16 15 C 1.50697 * 109.46896 * 179.97438 * 15 14 2 17 16 N 1.28811 * 124.76000 * 90.00538 * 16 15 14 18 17 C 1.32494 * 117.12036 * 180.02562 * 17 16 15 19 18 C 1.48452 * 122.95476 * 179.73073 * 18 17 16 20 19 N 1.32863 * 126.66235 * 179.71052 * 19 18 17 21 20 N 1.28936 * 107.54728 * 179.83469 * 20 19 18 22 21 N 1.28739 * 109.11077 * 0.43940 * 21 20 19 23 22 N 1.28926 * 109.10917 * 359.72304 * 22 21 20 24 23 C 1.34766 * 114.09485 * 359.97438 * 18 17 16 25 24 S 1.70917 * 124.76578 * 270.02465 * 16 15 14 26 25 H 1.09001 * 109.46915 * 119.99779 * 3 2 1 27 26 H 1.08999 * 109.47213 * 239.99610 * 3 2 1 28 27 H 1.08995 * 109.50487 * 54.30046 * 4 3 2 29 28 H 0.96708 * 114.00429 * 0.06287 * 7 6 5 30 29 H 1.07999 * 120.14980 * 0.04505 * 9 8 6 31 30 H 1.08000 * 119.97031 * 180.02562 * 10 9 8 32 31 H 1.08000 * 119.81000 * 180.02562 * 11 10 9 33 32 H 1.07991 * 119.96643 * 180.02562 * 12 11 10 34 33 H 0.96997 * 119.99757 * 180.02562 * 14 2 1 35 34 H 1.09001 * 109.46659 * 60.00212 * 15 14 2 36 35 H 1.08994 * 109.47022 * 300.00231 * 15 14 2 37 36 H 1.08002 * 126.05884 * 179.97438 * 24 18 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 1.2128 0.0000 0.0000 3 6 1.9664 1.3050 0.0000 4 6 0.9722 2.4679 -0.0006 5 8 0.2438 2.4712 -1.2273 6 8 -0.0665 4.1004 -3.1459 7 6 1.4440 4.5428 -0.9881 8 6 2.0101 5.8058 -1.1211 9 6 2.8459 6.2887 -0.1333 10 6 3.1170 5.5178 0.9831 11 6 2.5550 4.2601 1.1186 12 6 1.7188 3.7674 0.1385 13 7 1.8866 -1.1673 0.0005 14 6 1.1540 -2.4360 0.0017 15 6 2.1332 -3.5815 0.0014 16 7 2.6112 -4.1393 1.0595 17 6 3.4648 -5.1371 0.8832 18 6 4.0978 -5.8671 2.0102 19 7 4.9557 -6.8775 1.9190 20 7 5.2720 -7.2285 3.1186 21 7 4.6389 -6.4837 3.9564 22 7 3.9120 -5.6406 3.3062 23 6 3.7119 -5.4279 -0.4094 24 16 2.7659 -4.3225 -1.4028 25 1 2.5930 1.3627 0.8900 26 1 2.5931 1.3627 -0.8899 27 1 0.2797 2.3552 0.8335 28 1 -0.6453 3.4403 -3.5514 29 1 1.7970 6.4067 -1.9928 30 1 3.2876 7.2692 -0.2320 31 1 3.7708 5.8995 1.7533 32 1 2.7709 3.6642 1.9930 33 1 2.8566 -1.1674 0.0009 34 1 0.5270 -2.4943 -0.8881 35 1 0.5277 -2.4931 0.8919 36 1 4.3733 -6.2008 -0.7719 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300020207966.mol2 37 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 18:48:34 Heat of formation + Delta-G solvation = 175.501766 kcal Electronic energy + Delta-G solvation = -27040.393511 eV Core-core repulsion = 22694.464168 eV Total energy + Delta-G solvation = -4345.929343 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 344.083 amu Computer time = 10.07 seconds Orbital eigenvalues (eV) -43.46809 -41.30563 -40.89580 -40.38084 -36.93706 -36.06240 -33.29902 -33.01780 -32.77589 -32.62086 -31.77137 -31.53173 -30.45288 -28.48995 -25.86957 -25.13381 -23.57779 -23.05624 -22.62554 -22.17571 -21.30838 -20.86168 -19.12322 -18.37853 -17.52349 -17.29809 -17.17766 -16.84490 -16.64253 -16.48608 -15.97531 -15.71693 -15.50909 -15.35961 -15.22321 -14.97236 -14.68532 -14.47807 -14.21538 -14.07365 -13.99357 -13.66045 -13.60229 -13.03176 -12.80787 -12.56912 -12.42661 -11.46754 -11.29178 -11.15308 -10.99595 -10.91136 -10.88699 -10.87552 -10.73603 -10.64923 -10.51799 -10.29390 -10.26631 -9.80114 -9.35924 -6.81562 -2.83265 -0.55336 -0.52120 -0.28684 0.22718 0.52031 1.11387 1.59143 1.98491 2.05595 2.17176 2.55332 2.69445 2.84241 2.92802 3.40934 3.44740 3.64232 3.75887 3.84817 3.91587 3.98984 4.09705 4.22956 4.26532 4.30681 4.38570 4.52818 4.57303 4.70496 4.73012 4.77612 4.93297 5.03846 5.04252 5.19596 5.31221 5.43518 5.43836 5.60765 6.06792 6.39382 6.49936 6.66195 7.14683 8.82661 Molecular weight = 344.08amu Principal moments of inertia in cm(-1) A = 0.015956 B = 0.002185 C = 0.002019 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1754.366667 B =12812.416366 C =13866.704922 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.574 6.574 2 C 0.517 3.483 3 C -0.151 4.151 4 C 0.115 3.885 5 O -0.456 6.456 6 O -0.771 6.771 7 C 0.261 3.739 8 C -0.119 4.119 9 C -0.046 4.046 10 C -0.071 4.071 11 C -0.064 4.064 12 C -0.078 4.078 13 N -0.717 5.717 14 C 0.209 3.791 15 C 0.009 3.991 16 N -0.462 5.462 17 C 0.144 3.856 18 C 0.117 3.883 19 N -0.378 5.378 20 N -0.205 5.205 21 N -0.211 5.211 22 N -0.378 5.378 23 C -0.226 4.226 24 S 0.244 5.756 25 H 0.147 0.853 26 H 0.113 0.887 27 H 0.104 0.896 28 H 0.327 0.673 29 H 0.179 0.821 30 H 0.216 0.784 31 H 0.209 0.791 32 H 0.203 0.797 33 H 0.414 0.586 34 H 0.104 0.896 35 H 0.084 0.916 36 H 0.192 0.808 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.840 33.299 -8.005 34.297 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 -0.453 6.453 2 C 0.305 3.695 3 C -0.190 4.190 4 C 0.051 3.949 5 O -0.403 6.403 6 O -0.600 6.600 7 C 0.253 3.747 8 C -0.136 4.136 9 C -0.063 4.063 10 C -0.088 4.088 11 C -0.082 4.082 12 C -0.079 4.079 13 N -0.371 5.371 14 C 0.081 3.919 15 C -0.270 4.270 16 N -0.179 5.179 17 C 0.011 3.989 18 C -0.165 4.165 19 N -0.244 5.244 20 N -0.196 5.196 21 N -0.202 5.202 22 N -0.242 5.242 23 C -0.369 4.369 24 S 0.498 5.502 25 H 0.165 0.835 26 H 0.131 0.869 27 H 0.120 0.880 28 H 0.160 0.840 29 H 0.196 0.804 30 H 0.232 0.768 31 H 0.226 0.774 32 H 0.220 0.780 33 H 0.251 0.749 34 H 0.122 0.878 35 H 0.102 0.898 36 H 0.209 0.791 Dipole moment (debyes) X Y Z Total from point charges 1.465 33.576 -7.563 34.448 hybrid contribution -0.910 -1.802 -0.740 2.150 sum 0.555 31.774 -8.303 32.846 Atomic orbital electron populations 1.90739 1.16013 1.88016 1.50524 1.21053 0.87862 0.85998 0.74565 1.22342 0.99207 0.89832 1.07651 1.20394 0.92862 0.88979 0.92650 1.95137 1.58659 1.57753 1.28739 1.93389 1.70493 1.42745 1.53416 1.30172 0.82942 0.92069 0.69491 1.22295 0.96266 0.91134 1.03909 1.22036 0.93086 1.02460 0.88696 1.22306 0.96739 0.91340 0.98435 1.21703 0.92250 0.97521 0.96687 1.22382 0.99474 0.95284 0.90710 1.45910 1.11084 1.04278 1.75835 1.19618 0.90055 0.77696 1.04496 1.26956 1.04383 1.03613 0.92019 1.65969 1.09975 1.08648 1.33260 1.17040 0.97305 0.94785 0.89785 1.23437 1.02534 0.99101 0.91469 1.74792 1.16609 1.14235 1.18789 1.77880 1.23279 1.24028 0.94435 1.77921 1.09557 1.05333 1.27433 1.74944 1.22352 1.22835 1.04105 1.27334 1.07520 1.07073 0.94954 1.83293 1.34935 1.23848 1.08154 0.83550 0.86896 0.87954 0.84017 0.80358 0.76775 0.77448 0.78030 0.74937 0.87803 0.89823 0.79115 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 153. 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 -0.57 -20.53 15.44 9.98 0.15 -20.38 16 2 C 0.52 13.33 7.71 87.65 0.68 14.00 16 3 C -0.15 -2.48 5.39 29.84 0.16 -2.32 16 4 C 0.12 2.44 3.12 29.79 0.09 2.53 16 5 O -0.46 -16.28 13.97 -122.16 -1.71 -17.99 16 6 O -0.77 -32.11 18.54 -128.56 -2.38 -34.49 16 7 C 0.26 4.10 10.27 22.77 0.23 4.33 16 8 C -0.12 -0.53 10.09 22.43 0.23 -0.31 16 9 C -0.05 0.28 10.04 22.27 0.22 0.50 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 -0.80 5.56 -19.69 -0.11 -0.91 16 13 N -0.72 -16.65 5.55 -466.79 -2.59 -19.24 16 14 C 0.21 5.62 6.25 85.63 0.53 6.15 16 15 C 0.01 0.28 6.73 88.55 0.60 0.88 16 16 N -0.46 -19.26 10.55 -180.53 -1.90 -21.16 16 17 C 0.14 6.62 6.72 40.97 0.28 6.90 16 18 C 0.12 6.75 8.14 137.42 1.12 7.86 16 19 N -0.38 -22.76 12.37 -52.24 -0.65 -23.40 16 20 N -0.20 -13.03 13.46 37.02 0.50 -12.53 16 21 N -0.21 -13.64 13.45 37.02 0.50 -13.14 16 22 N -0.38 -23.83 12.46 -52.24 -0.65 -24.48 16 23 C -0.23 -8.04 11.12 67.02 0.75 -7.29 16 24 S 0.24 6.12 23.16 -56.49 -1.31 4.81 16 25 H 0.15 1.00 8.14 -2.39 -0.02 0.98 16 26 H 0.11 1.66 8.14 -2.39 -0.02 1.64 16 27 H 0.10 2.30 7.93 -2.39 -0.02 2.28 16 28 H 0.33 13.06 9.30 -74.05 -0.69 12.38 16 29 H 0.18 0.67 8.06 -2.91 -0.02 0.65 16 30 H 0.22 -3.06 8.06 -2.91 -0.02 -3.09 16 31 H 0.21 -3.25 8.06 -2.91 -0.02 -3.28 16 32 H 0.20 -1.54 8.06 -2.92 -0.02 -1.56 16 33 H 0.41 7.76 8.46 -92.71 -0.78 6.98 16 34 H 0.10 2.53 8.14 -2.39 -0.02 2.51 16 35 H 0.08 2.54 8.14 -2.39 -0.02 2.52 16 36 H 0.19 6.40 8.06 -2.91 -0.02 6.38 16 Total: -1.00 -113.68 348.73 -6.51 -120.18 By element: Atomic # 1 Polarization: 30.06 SS G_CDS: -1.69 Total: 28.38 kcal Atomic # 6 Polarization: 28.22 SS G_CDS: 5.22 Total: 33.45 kcal Atomic # 7 Polarization: -109.16 SS G_CDS: -4.80 Total: -113.96 kcal Atomic # 8 Polarization: -68.92 SS G_CDS: -3.94 Total: -72.86 kcal Atomic # 16 Polarization: 6.12 SS G_CDS: -1.31 Total: 4.81 kcal Total: -113.68 -6.51 -120.18 kcal The number of atoms in the molecule is 36 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. REAL300020207966.mol2 37 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 295.684 kcal (2) G-P(sol) polarization free energy of solvation -113.677 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 182.007 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.505 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -120.182 kcal (6) G-S(sol) free energy of system = (1) + (5) 175.502 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.07 seconds