Wall clock time and date at job start Mon Jan 13 2020 22:38:48 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 1.21924 * 1 3 3 O 1.21921 * 119.99727 * 2 1 4 4 C 1.50696 * 120.00317 * 180.02562 * 2 1 3 5 5 C 1.50702 * 109.22035 * 359.97438 * 4 2 1 6 6 O 1.21284 * 120.00366 * 246.14605 * 5 4 2 7 7 N 1.34784 * 119.99978 * 66.14464 * 5 4 2 8 8 C 1.46932 * 120.62681 * 353.47608 * 7 5 4 9 9 C 1.53192 * 108.77277 * 233.33287 * 8 7 5 10 10 C 1.53047 * 109.31038 * 305.36303 * 9 8 7 11 11 C 1.53042 * 109.53778 * 61.36986 * 10 9 8 12 Xx 1.56993 * 109.49625 * 178.68453 * 11 10 9 13 12 O 1.42003 * 120.00158 * 359.97438 * 12 11 10 14 13 O 1.42007 * 119.99949 * 180.02562 * 12 11 10 15 14 C 1.46922 * 120.63167 * 173.19202 * 7 5 4 16 15 C 1.52574 * 109.19694 * 119.38223 * 4 2 1 17 16 C 1.53100 * 109.95807 * 190.97631 * 16 4 2 18 17 S 1.81743 * 108.83606 * 296.97285 * 17 16 4 19 18 C 1.81741 * 102.22225 * 53.26984 * 18 17 16 20 19 C 1.52583 * 109.22382 * 240.60262 * 4 2 1 21 20 H 1.09004 * 109.58469 * 353.11887 * 8 7 5 22 21 H 1.08999 * 109.58372 * 113.54217 * 8 7 5 23 22 H 1.09003 * 109.49872 * 65.31340 * 9 8 7 24 23 H 1.09000 * 109.49768 * 185.41248 * 9 8 7 25 24 H 1.08997 * 109.45473 * 181.38645 * 10 9 8 26 25 H 1.08997 * 109.46083 * 301.36155 * 10 9 8 27 26 H 1.08997 * 109.49722 * 58.61318 * 11 10 9 28 27 H 0.96704 * 113.99756 * 180.02562 * 13 12 11 29 28 H 0.96699 * 113.99739 * 179.97438 * 14 12 11 30 29 H 1.09003 * 109.58768 * 246.45255 * 15 7 5 31 30 H 1.09002 * 109.58651 * 6.87689 * 15 7 5 32 31 H 1.09007 * 109.38999 * 311.12546 * 16 4 2 33 32 H 1.08997 * 109.39204 * 70.82351 * 16 4 2 34 33 H 1.09004 * 109.57414 * 177.16798 * 17 16 4 35 34 H 1.08996 * 109.68110 * 56.84865 * 17 16 4 36 35 H 1.09009 * 109.57643 * 186.92473 * 19 18 17 37 36 H 1.09003 * 109.68721 * 66.59976 * 19 18 17 38 37 H 1.09001 * 109.38425 * 289.18854 * 20 4 2 39 38 H 1.08994 * 109.39641 * 48.99113 * 20 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 1.0559 0.0000 4 6 1.9728 -1.3050 -0.0006 5 6 0.9885 -2.4462 -0.0005 6 8 0.9145 -3.1831 0.9600 7 7 0.1905 -2.6480 -1.0677 8 6 0.1658 -1.6844 -2.1767 9 6 -1.2847 -1.2619 -2.4304 10 6 -2.1419 -2.5086 -2.6616 11 6 -2.1077 -3.3921 -1.4125 12 8 -3.7051 -4.8211 -2.8675 13 8 -3.1440 -5.6275 -0.6127 14 6 -0.6665 -3.8387 -1.1472 15 6 2.8359 -1.3854 -1.2562 16 6 3.3945 -2.8018 -1.4165 17 16 4.4751 -3.1699 -0.0024 18 6 3.3952 -2.8036 1.4127 19 6 2.8365 -1.3870 1.2546 20 1 0.7606 -0.8096 -1.9140 21 1 0.5732 -2.1498 -3.0742 22 1 -1.6615 -0.7167 -1.5651 23 1 -1.3284 -0.6218 -3.3116 24 1 -3.1698 -2.2094 -2.8668 25 1 -1.7495 -3.0666 -3.5117 26 1 -2.4773 -2.8269 -0.5569 27 1 -4.2376 -5.6271 -2.9129 28 1 -3.7226 -6.3671 -0.8435 29 1 -0.3270 -4.4797 -1.9608 30 1 -0.6208 -4.3853 -0.2052 31 1 2.2312 -1.1341 -2.1277 32 1 3.6611 -0.6781 -1.1740 33 1 3.9684 -2.8656 -2.3410 34 1 2.5741 -3.5188 -1.4458 35 1 3.9696 -2.8686 2.3369 36 1 2.5734 -3.5191 1.4424 37 1 3.6616 -0.6796 1.1728 38 1 2.2319 -1.1386 2.1268 There are 54 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 54 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 REAL300009850832.mol2 39 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 22:38:48 Heat of formation + Delta-G solvation = -102.699239 kcal Electronic energy + Delta-G solvation = -25595.930729 eV Core-core repulsion = 21797.974360 eV Total energy + Delta-G solvation = -3797.956369 eV No. of doubly occupied orbitals = 54 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 289.121 amu Computer time = 0.82 seconds Orbital eigenvalues (eV) -42.61819 -39.74812 -39.02829 -36.70983 -35.04329 -34.41039 -32.89810 -32.67835 -32.27619 -32.01845 -29.30799 -26.95846 -24.74513 -23.87273 -23.45571 -22.09077 -21.16787 -20.01152 -18.16049 -18.02603 -17.41460 -16.94974 -16.21567 -16.14716 -15.83155 -15.64183 -15.51547 -15.46262 -15.14972 -14.94971 -14.80239 -14.56821 -14.39093 -13.95947 -13.88709 -13.73788 -13.61075 -13.34705 -13.11934 -12.57894 -12.41239 -12.30595 -12.08526 -11.39635 -11.23789 -11.01303 -10.89523 -10.58948 -10.33229 -10.22398 -10.13082 -9.91534 -9.60678 -8.66084 -6.35552 -2.38941 0.79543 1.23919 1.50719 1.53505 2.56583 2.75798 2.83423 3.05375 3.19350 3.52151 3.56288 3.61612 3.71547 3.86516 3.93616 4.01739 4.05180 4.16851 4.23353 4.29830 4.43272 4.45787 4.46468 4.54133 4.62553 4.68321 4.72461 4.78217 4.90997 4.94775 5.07478 5.13742 5.22308 5.86381 6.62501 6.77651 6.82322 7.90272 8.24214 Molecular weight = 289.12amu Principal moments of inertia in cm(-1) A = 0.018642 B = 0.007125 C = 0.006143 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1501.634575 B = 3928.849623 C = 4557.007475 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.699 6.699 2 C 0.505 3.495 3 O -0.710 6.710 4 C -0.146 4.146 5 C 0.558 3.442 6 O -0.554 6.554 7 N -0.581 5.581 8 C 0.077 3.923 9 C -0.098 4.098 10 C -0.148 4.148 11 C 0.395 3.605 12 O -0.745 6.745 13 O -0.787 6.787 14 C 0.069 3.931 15 C -0.104 4.104 16 C -0.074 4.074 17 S -0.283 6.283 18 C -0.096 4.096 19 C -0.078 4.078 20 H 0.100 0.900 21 H 0.126 0.874 22 H 0.074 0.926 23 H 0.153 0.847 24 H 0.121 0.879 25 H 0.129 0.871 26 H 0.151 0.849 27 H 0.327 0.673 28 H 0.323 0.677 29 H 0.134 0.866 30 H 0.105 0.895 31 H 0.104 0.896 32 H 0.082 0.918 33 H 0.140 0.860 34 H 0.081 0.919 35 H 0.110 0.890 36 H 0.113 0.887 37 H 0.078 0.922 38 H 0.048 0.952 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.448 -3.924 -9.067 10.464 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 -0.616 6.616 2 C 0.341 3.659 3 O -0.627 6.627 4 C -0.152 4.152 5 C 0.349 3.651 6 O -0.433 6.433 7 N -0.314 5.314 8 C -0.044 4.044 9 C -0.135 4.135 10 C -0.185 4.185 11 C 0.369 3.631 12 O -0.576 6.576 13 O -0.618 6.618 14 C -0.052 4.052 15 C -0.143 4.143 16 C -0.222 4.222 17 S -0.058 6.058 18 C -0.244 4.244 19 C -0.118 4.118 20 H 0.118 0.882 21 H 0.143 0.857 22 H 0.093 0.907 23 H 0.171 0.829 24 H 0.139 0.861 25 H 0.148 0.852 26 H 0.168 0.832 27 H 0.161 0.839 28 H 0.156 0.844 29 H 0.151 0.849 30 H 0.123 0.877 31 H 0.122 0.878 32 H 0.101 0.899 33 H 0.158 0.842 34 H 0.100 0.900 35 H 0.129 0.871 36 H 0.131 0.869 37 H 0.097 0.903 38 H 0.066 0.934 Dipole moment (debyes) X Y Z Total from point charges 5.222 -3.054 -8.318 10.285 hybrid contribution -2.489 -1.064 0.574 2.767 sum 2.733 -4.119 -7.744 9.187 Atomic orbital electron populations 1.90635 1.17968 1.90542 1.62418 1.18049 0.86007 0.85996 0.75837 1.90685 1.74329 1.35006 1.62650 1.22037 0.96762 0.96843 0.99553 1.20607 0.80438 0.83499 0.80507 1.90467 1.69805 1.48966 1.34073 1.48202 1.38339 1.23527 1.21341 1.22810 0.98992 0.93262 0.89295 1.22398 0.91079 0.93199 1.06853 1.22969 1.05601 0.93294 0.96621 1.33041 0.76903 0.51474 1.01718 1.93470 1.72123 1.41904 1.50089 1.93510 1.70036 1.46217 1.52025 1.22222 0.84916 0.89939 1.08119 1.21873 0.99821 0.96871 0.95710 1.23567 1.01325 0.98110 0.99169 1.86448 1.26549 1.89081 1.03695 1.24030 1.02046 0.99920 0.98356 1.21215 0.98400 0.96738 0.95403 0.88190 0.85657 0.90680 0.82949 0.86079 0.85247 0.83190 0.83939 0.84410 0.84871 0.87703 0.87767 0.89918 0.84154 0.90038 0.87147 0.86904 0.90307 0.93356 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 -0.70 -37.70 14.01 19.04 0.27 -37.43 16 2 C 0.51 26.05 5.00 71.23 0.36 26.40 16 3 O -0.71 -42.14 17.76 19.05 0.34 -41.80 16 4 C -0.15 -5.86 0.42 -53.95 -0.02 -5.89 16 5 C 0.56 21.10 3.86 87.66 0.34 21.44 16 6 O -0.55 -23.46 12.57 -3.04 -0.04 -23.50 16 7 N -0.58 -16.98 2.56 -818.87 -2.10 -19.08 16 8 C 0.08 1.81 3.77 86.36 0.33 2.14 16 9 C -0.10 -1.95 5.93 30.67 0.18 -1.77 16 10 C -0.15 -2.77 4.65 30.62 0.14 -2.63 16 11 C 0.39 10.45 5.91 30.67 0.18 10.63 16 12 O -0.74 -28.01 16.79 -127.47 -2.14 -30.15 16 13 O -0.79 -34.49 17.67 -127.47 -2.25 -36.75 16 14 C 0.07 1.85 6.31 86.36 0.54 2.40 16 15 C -0.10 -3.25 4.10 30.49 0.12 -3.13 16 16 C -0.07 -1.90 6.15 72.02 0.44 -1.46 16 17 S -0.28 -8.57 22.33 -56.49 -1.26 -9.83 16 18 C -0.10 -3.29 6.06 72.02 0.44 -2.86 16 19 C -0.08 -3.12 4.29 30.49 0.13 -2.99 16 20 H 0.10 3.14 2.98 -2.38 -0.01 3.13 16 21 H 0.13 1.74 8.11 -2.39 -0.02 1.72 16 22 H 0.07 2.09 6.95 -2.39 -0.02 2.07 16 23 H 0.15 1.98 8.14 -2.39 -0.02 1.96 16 24 H 0.12 2.20 8.13 -2.39 -0.02 2.18 16 25 H 0.13 2.01 8.14 -2.39 -0.02 1.99 16 26 H 0.15 3.97 8.14 -2.39 -0.02 3.95 16 27 H 0.33 11.30 8.90 -74.05 -0.66 10.64 16 28 H 0.32 12.61 8.90 -74.06 -0.66 11.95 16 29 H 0.13 2.81 8.14 -2.39 -0.02 2.79 16 30 H 0.10 3.45 7.00 -2.39 -0.02 3.43 16 31 H 0.10 2.80 4.80 -2.38 -0.01 2.79 16 32 H 0.08 2.79 8.06 -2.39 -0.02 2.77 16 33 H 0.14 2.68 8.14 -2.39 -0.02 2.66 16 34 H 0.08 2.08 6.63 -2.39 -0.02 2.07 16 35 H 0.11 3.38 8.14 -2.38 -0.02 3.36 16 36 H 0.11 4.26 4.80 -11.07 -0.05 4.21 16 37 H 0.08 3.18 8.06 -2.39 -0.02 3.16 16 38 H 0.05 2.12 8.09 -2.39 -0.02 2.10 16 Total: -1.00 -81.67 300.40 -5.66 -87.33 By element: Atomic # 1 Polarization: 70.57 SS G_CDS: -1.65 Total: 68.92 kcal Atomic # 6 Polarization: 39.11 SS G_CDS: 3.18 Total: 42.29 kcal Atomic # 7 Polarization: -16.98 SS G_CDS: -2.10 Total: -19.08 kcal Atomic # 8 Polarization: -165.79 SS G_CDS: -3.83 Total: -169.62 kcal Atomic # 16 Polarization: -8.57 SS G_CDS: -1.26 Total: -9.83 kcal Total: -81.67 -5.66 -87.33 kcal The number of atoms in the molecule is 38 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. REAL300009850832.mol2 39 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 -15.368 kcal (2) G-P(sol) polarization free energy of solvation -81.673 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -97.041 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.658 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -87.331 kcal (6) G-S(sol) free energy of system = (1) + (5) -102.699 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.82 seconds