Wall clock time and date at job start Fri Jan 17 2020 01:19:42 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= 0 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21922 * 1 3 3 O 1.21925 * 119.99788 * 2 1 4 4 C 1.50700 * 120.00046 * 179.97438 * 2 1 3 5 5 C 1.52978 * 109.43250 * 140.00384 * 4 2 1 6 6 C 1.53135 * 109.43003 * 181.76554 * 5 4 2 7 7 C 1.52728 * 109.23552 * 302.16444 * 6 5 4 8 8 C 1.53384 * 113.55719 * 187.47968 * 7 6 5 9 9 C 1.53852 * 86.98072 * 89.35790 * 8 7 6 10 10 N 1.46899 * 113.60412 * 139.72562 * 9 8 7 11 11 H 1.00893 * 109.47565 * 54.99502 * 10 9 8 12 12 H 1.00902 * 109.47234 * 294.99772 * 10 9 8 13 13 C 1.46899 * 109.46948 * 175.00344 * 10 9 8 14 14 C 1.50708 * 109.46882 * 179.97438 * 13 10 9 15 15 C 1.37957 * 120.05821 * 260.01483 * 14 13 10 16 16 C 1.38385 * 120.11929 * 179.97438 * 15 14 13 17 17 C 1.38351 * 120.24788 * 359.70687 * 16 15 14 18 18 C 1.37999 * 120.11891 * 0.55373 * 17 16 15 19 19 C 1.39371 * 119.87493 * 359.46785 * 18 17 16 20 Xx 1.57001 * 120.12280 * 180.23641 * 19 18 17 21 20 O 1.42002 * 119.99840 * 359.97438 * 20 19 18 22 21 O 1.41994 * 120.00289 * 180.02562 * 20 19 18 23 22 C 1.53425 * 113.49922 * 285.34425 * 7 6 5 24 23 C 1.52725 * 112.93233 * 56.33397 * 7 6 5 25 24 C 1.52963 * 109.43545 * 260.23812 * 4 2 1 26 25 H 1.09006 * 109.43260 * 20.09914 * 4 2 1 27 26 H 1.09001 * 109.47783 * 61.77227 * 5 4 2 28 27 H 1.08999 * 109.47718 * 301.75033 * 5 4 2 29 28 H 1.09003 * 109.50976 * 182.24016 * 6 5 4 30 29 H 1.09001 * 109.55620 * 62.11703 * 6 5 4 31 30 H 1.09001 * 113.62895 * 334.83467 * 8 7 6 32 31 H 1.09004 * 113.63057 * 203.88139 * 8 7 6 33 32 H 1.08999 * 113.60398 * 270.51522 * 9 8 7 34 33 H 1.08997 * 109.47497 * 59.99578 * 13 10 9 35 34 H 1.09002 * 109.46860 * 299.99435 * 13 10 9 36 35 H 1.07993 * 119.93853 * 359.97438 * 15 14 13 37 36 H 1.08002 * 119.87762 * 179.97438 * 16 15 14 38 37 H 1.08004 * 119.94524 * 180.29672 * 17 16 15 39 38 H 1.08002 * 120.06557 * 179.75064 * 18 17 16 40 39 H 0.96697 * 114.00014 * 180.02562 * 21 20 19 41 40 H 0.96702 * 113.99903 * 179.97438 * 22 20 19 42 41 H 1.08997 * 113.63558 * 156.06618 * 23 7 6 43 42 H 1.09001 * 113.63275 * 25.10325 * 23 7 6 44 43 H 1.09000 * 109.51008 * 63.59906 * 24 7 6 45 44 H 1.08996 * 109.51072 * 183.74090 * 24 7 6 46 45 H 1.08996 * 109.47981 * 298.22883 * 25 4 2 47 46 H 1.09009 * 109.47690 * 58.24419 * 25 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 1.9727 -1.3051 0.0006 5 6 3.1843 -1.1937 -0.9267 6 6 3.9250 -2.5335 -0.9603 7 6 4.3433 -2.9130 0.4588 8 6 5.2507 -4.1480 0.5208 9 6 6.4391 -3.1814 0.3772 10 7 7.5870 -3.5306 1.2247 11 1 7.8656 -4.4822 1.0384 12 1 7.3281 -3.4400 2.1957 13 6 8.7063 -2.6259 0.9300 14 6 9.8838 -2.9837 1.7999 15 6 10.1498 -2.2511 2.9382 16 6 11.2304 -2.5789 3.7382 17 6 12.0460 -3.6457 3.4051 18 6 11.7923 -4.3820 2.2658 19 6 10.7056 -4.0561 1.4563 20 8 11.2477 -5.9846 -0.1863 21 8 9.3008 -4.5587 -0.6614 22 6 5.5317 -2.0977 0.9849 23 6 3.1666 -2.9705 1.4306 24 6 2.4390 -1.6230 1.4223 25 1 1.3180 -2.1020 -0.3523 26 1 3.8543 -0.4171 -0.5577 27 1 2.8502 -0.9378 -1.9322 28 1 4.8108 -2.4442 -1.5892 29 1 3.2679 -3.3037 -1.3643 30 1 5.1304 -4.8217 -0.3276 31 1 5.2209 -4.6643 1.4804 32 1 6.7207 -2.9868 -0.6576 33 1 8.4053 -1.5979 1.1313 34 1 8.9860 -2.7238 -0.1190 35 1 9.5137 -1.4204 3.2054 36 1 11.4353 -2.0025 4.6282 37 1 12.8852 -3.9002 4.0355 38 1 12.4319 -5.2121 2.0045 39 1 10.9858 -6.4386 -0.9988 40 1 9.1990 -5.1300 -1.4350 41 1 5.5797 -2.0472 2.0726 42 1 5.6373 -1.1226 0.5095 43 1 2.4783 -3.7577 1.1228 44 1 3.5341 -3.1797 2.4352 45 1 3.1171 -0.8417 1.7656 46 1 1.5754 -1.6720 2.0857 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300018635270.mol2 47 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:19:42 Heat of formation + Delta-G solvation = 119.605244 kcal Electronic energy + Delta-G solvation = -27805.369444 eV Core-core repulsion = 23820.937227 eV Total energy + Delta-G solvation = -3984.432217 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 306.189 amu Computer time = 4.63 seconds Orbital eigenvalues (eV) -43.57302 -41.81839 -40.02796 -38.35614 -35.75159 -34.05887 -33.64148 -33.41686 -33.00425 -32.91423 -31.75727 -29.62133 -28.52416 -27.62216 -24.95989 -24.87007 -23.80951 -23.53905 -22.15590 -20.95915 -19.58164 -19.27740 -18.78480 -18.60028 -18.07736 -17.71821 -17.00879 -16.89378 -16.29474 -15.94649 -15.65310 -15.54743 -15.33805 -15.24003 -15.05841 -14.91515 -14.67900 -14.58394 -14.30907 -14.21514 -13.83486 -13.65032 -13.53812 -13.40640 -12.99065 -12.83181 -12.31857 -11.89717 -11.88880 -11.82128 -11.67668 -11.60301 -11.50606 -11.47430 -10.87694 -10.75140 -10.51123 -8.80348 -8.73009 -7.82812 -7.12538 -3.79266 -1.64633 -1.32694 0.00186 1.05883 1.44296 1.72947 1.84494 2.04825 2.21099 2.39739 2.49699 2.66272 2.70077 2.76734 2.87318 2.91570 2.97342 3.10498 3.41097 3.44729 3.58140 3.67696 3.74829 3.80219 3.83064 3.90716 3.98543 4.02266 4.10040 4.14407 4.21183 4.34883 4.46151 4.61196 4.65208 4.68605 4.74973 4.99764 5.12978 5.22898 5.35532 5.53432 5.55460 5.79259 5.91221 5.98425 6.03608 6.23493 9.35131 9.72052 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.663 6.663 2 C 0.492 3.508 3 O -0.663 6.663 4 C -0.142 4.142 5 C -0.097 4.097 6 C -0.101 4.101 7 C -0.059 4.059 8 C -0.140 4.140 9 C 0.001 3.999 10 N -0.490 5.490 11 H 0.432 0.568 12 H 0.414 0.586 13 C 0.047 3.953 14 C -0.141 4.141 15 C -0.061 4.061 16 C -0.108 4.108 17 C -0.048 4.048 18 C -0.112 4.112 19 C 0.308 3.692 20 O -0.613 6.613 21 O -0.759 6.759 22 C -0.142 4.142 23 C -0.100 4.100 24 C -0.099 4.099 25 H 0.068 0.932 26 H 0.069 0.931 27 H 0.063 0.937 28 H 0.061 0.939 29 H 0.072 0.928 30 H 0.099 0.901 31 H 0.100 0.900 32 H 0.160 0.840 33 H 0.138 0.862 34 H 0.170 0.830 35 H 0.173 0.827 36 H 0.165 0.835 37 H 0.172 0.828 38 H 0.178 0.822 39 H 0.348 0.652 40 H 0.337 0.663 41 H 0.102 0.898 42 H 0.105 0.895 43 H 0.071 0.929 44 H 0.062 0.938 45 H 0.063 0.937 46 H 0.065 0.935 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 29.006 -13.630 11.185 33.945 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 -0.578 6.578 2 C 0.326 3.674 3 O -0.579 6.579 4 C -0.163 4.163 5 C -0.134 4.134 6 C -0.138 4.138 7 C -0.060 4.060 8 C -0.178 4.178 9 C -0.101 4.101 10 N 0.017 4.983 11 H 0.269 0.731 12 H 0.245 0.755 13 C -0.074 4.074 14 C -0.142 4.142 15 C -0.079 4.079 16 C -0.125 4.125 17 C -0.065 4.065 18 C -0.130 4.130 19 C 0.295 3.705 20 O -0.440 6.440 21 O -0.590 6.590 22 C -0.180 4.180 23 C -0.138 4.138 24 C -0.136 4.136 25 H 0.087 0.913 26 H 0.088 0.912 27 H 0.081 0.919 28 H 0.079 0.921 29 H 0.091 0.909 30 H 0.118 0.882 31 H 0.119 0.881 32 H 0.177 0.823 33 H 0.156 0.844 34 H 0.187 0.813 35 H 0.190 0.810 36 H 0.183 0.817 37 H 0.190 0.810 38 H 0.195 0.805 39 H 0.185 0.815 40 H 0.174 0.826 41 H 0.120 0.880 42 H 0.123 0.877 43 H 0.090 0.910 44 H 0.080 0.920 45 H 0.082 0.918 46 H 0.083 0.917 Dipole moment (debyes) X Y Z Total from point charges 29.100 -12.318 12.107 33.840 hybrid contribution -0.013 -1.758 -1.564 2.353 sum 29.087 -14.076 10.542 33.990 Atomic orbital electron populations 1.90713 1.17616 1.87337 1.62168 1.18494 0.86328 0.86375 0.76163 1.90661 1.72664 1.31911 1.62683 1.22410 0.97159 1.01912 0.94780 1.21340 0.96868 0.94922 1.00300 1.21508 1.00298 0.99639 0.92353 1.21376 0.93798 0.92638 0.98187 1.23648 0.91502 0.97676 1.04970 1.25347 0.83175 1.02936 0.98668 1.44488 1.15662 1.20171 1.17981 0.73091 0.75526 1.22527 0.82675 0.95716 1.06506 1.20147 1.00509 0.95555 0.97945 1.21557 0.98513 0.98131 0.89735 1.21865 0.93316 0.96616 1.00707 1.21676 0.99818 0.92406 0.92640 1.21909 0.96496 1.02914 0.91667 1.29104 0.94668 0.83812 0.62948 1.93426 1.51908 1.52878 1.45768 1.93075 1.64391 1.55944 1.45601 1.23719 0.93693 0.98765 1.01778 1.21531 0.95941 0.99505 0.96783 1.21324 0.99829 0.95111 0.97358 0.91309 0.91233 0.91873 0.92057 0.90897 0.88196 0.88134 0.82299 0.84357 0.81264 0.80954 0.81734 0.81044 0.80452 0.81547 0.82587 0.88010 0.87683 0.91040 0.91969 0.91844 0.91670 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 64. 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 -0.66 -16.26 18.00 -20.23 -0.36 -16.62 16 2 C 0.49 9.74 6.99 36.01 0.25 9.99 16 3 O -0.66 -14.87 17.32 -20.23 -0.35 -15.22 16 4 C -0.14 -1.45 2.52 -91.80 -0.23 -1.68 16 5 C -0.10 -0.54 4.81 -26.67 -0.13 -0.67 16 6 C -0.10 0.14 5.03 -26.80 -0.13 0.01 16 7 C -0.06 0.31 0.76 -154.37 -0.12 0.20 16 8 C -0.14 1.44 7.00 -26.09 -0.18 1.26 16 9 C 0.00 -0.01 3.35 -66.83 -0.22 -0.23 16 10 N -0.49 8.14 1.65 -107.05 -0.18 7.97 16 11 H 0.43 -6.80 7.08 -39.30 -0.28 -7.08 16 12 H 0.41 -8.20 8.26 -39.29 -0.32 -8.52 16 13 C 0.05 -0.71 4.60 -4.97 -0.02 -0.73 16 14 C -0.14 1.92 5.38 -104.29 -0.56 1.36 16 15 C -0.06 0.92 9.66 -39.63 -0.38 0.54 16 16 C -0.11 1.52 10.04 -39.49 -0.40 1.12 16 17 C -0.05 0.61 10.03 -39.63 -0.40 0.22 16 18 C -0.11 1.18 9.75 -39.25 -0.38 0.79 16 19 C 0.31 -3.02 9.76 -38.73 -0.38 -3.40 16 20 O -0.61 0.65 17.25 -57.73 -1.00 -0.35 16 21 O -0.76 4.59 12.36 -57.73 -0.71 3.87 16 22 C -0.14 1.35 6.48 -26.07 -0.17 1.18 16 23 C -0.10 0.16 5.09 -26.80 -0.14 0.02 16 24 C -0.10 -0.52 5.11 -26.68 -0.14 -0.66 16 25 H 0.07 0.72 8.14 -51.93 -0.42 0.30 16 26 H 0.07 0.41 7.16 -51.93 -0.37 0.04 16 27 H 0.06 0.49 8.14 -51.93 -0.42 0.06 16 28 H 0.06 -0.24 7.31 -51.93 -0.38 -0.61 16 29 H 0.07 -0.04 8.14 -51.93 -0.42 -0.46 16 30 H 0.10 -0.93 8.09 -51.93 -0.42 -1.35 16 31 H 0.10 -1.22 8.09 -51.93 -0.42 -1.64 16 32 H 0.16 -1.95 7.51 -51.93 -0.39 -2.34 16 33 H 0.14 -2.38 8.00 -51.93 -0.42 -2.80 16 34 H 0.17 -2.02 5.74 -51.93 -0.30 -2.32 16 35 H 0.17 -3.05 8.03 -52.49 -0.42 -3.47 16 36 H 0.17 -2.56 8.06 -52.49 -0.42 -2.99 16 37 H 0.17 -2.50 8.06 -52.48 -0.42 -2.93 16 38 H 0.18 -1.66 7.77 -52.49 -0.41 -2.07 16 39 H 0.35 -1.01 8.90 45.56 0.41 -0.60 16 40 H 0.34 -1.78 8.90 45.56 0.41 -1.37 16 41 H 0.10 -1.20 7.80 -51.93 -0.40 -1.60 16 42 H 0.10 -0.78 7.36 -51.93 -0.38 -1.17 16 43 H 0.07 -0.04 8.14 -51.93 -0.42 -0.46 16 44 H 0.06 -0.27 8.09 -51.93 -0.42 -0.69 16 45 H 0.06 0.34 7.97 -51.93 -0.41 -0.08 16 46 H 0.06 0.48 8.14 -51.92 -0.42 0.06 16 LS Contribution 361.85 15.07 5.45 5.45 Total: 0.00 -40.88 361.85 -8.78 -49.66 By element: Atomic # 1 Polarization: -36.19 SS G_CDS: -7.90 Total: -44.09 kcal Atomic # 6 Polarization: 13.05 SS G_CDS: -3.73 Total: 9.32 kcal Atomic # 7 Polarization: 8.14 SS G_CDS: -0.18 Total: 7.97 kcal Atomic # 8 Polarization: -25.89 SS G_CDS: -2.42 Total: -28.31 kcal Total LS contribution 5.45 Total: 5.45 kcal Total: -40.88 -8.78 -49.66 kcal The number of atoms in the molecule is 46 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. REAL300018635270.mol2 47 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 169.264 kcal (2) G-P(sol) polarization free energy of solvation -40.883 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 128.381 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.775 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.659 kcal (6) G-S(sol) free energy of system = (1) + (5) 119.605 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.63 seconds