Wall clock time and date at job start Fri Jan 17 2020 01:15:25 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 C 2 2 C 1.53003 * 1 3 3 O 1.42900 * 109.46947 * 2 1 4 4 C 1.35897 * 116.99952 * 179.97438 * 3 2 1 5 5 C 1.38733 * 120.05306 * 179.97438 * 4 3 2 6 6 C 1.38148 * 119.94168 * 180.02562 * 5 4 3 7 7 C 1.38265 * 120.05469 * 0.02562 * 6 5 4 8 8 C 1.50703 * 119.94265 * 179.97438 * 7 6 5 9 9 N 1.46896 * 109.47031 * 139.99778 * 8 7 6 10 10 H 1.00901 * 109.47477 * 66.17082 * 9 8 7 11 11 H 1.00902 * 109.47174 * 306.16614 * 9 8 7 12 12 C 1.46903 * 109.47156 * 186.16755 * 9 8 7 13 13 C 1.50694 * 109.47273 * 180.16377 * 12 9 8 14 14 C 1.37958 * 120.06283 * 99.42953 * 13 12 9 15 15 C 1.38393 * 120.12350 * 180.29813 * 14 13 12 16 16 C 1.38347 * 120.24230 * 359.44213 * 15 14 13 17 17 C 1.37995 * 120.12284 * 0.55514 * 16 15 14 18 18 C 1.39374 * 119.87775 * 359.72514 * 17 16 15 19 Xx 1.56998 * 120.12319 * 180.02562 * 18 17 16 20 19 O 1.41994 * 119.99939 * 187.54327 * 19 18 17 21 20 O 1.41999 * 120.00191 * 7.53937 * 19 18 17 22 21 C 1.50702 * 109.47110 * 259.99901 * 8 7 6 23 22 O 1.21921 * 119.99821 * 257.01603 * 22 8 7 24 23 O 1.21919 * 119.99891 * 77.01539 * 22 8 7 25 24 C 1.38264 * 120.11272 * 0.24951 * 7 6 5 26 25 C 1.38143 * 120.05648 * 359.45358 * 25 7 6 27 26 H 1.09000 * 109.47075 * 60.00563 * 1 2 3 28 27 H 1.09008 * 109.46949 * 180.02562 * 1 2 3 29 28 H 1.08997 * 109.47274 * 299.99719 * 1 2 3 30 29 H 1.08989 * 109.47239 * 239.99610 * 2 1 3 31 30 H 1.09000 * 109.47075 * 119.99437 * 2 1 3 32 31 H 1.07999 * 120.03127 * 359.97438 * 5 4 3 33 32 H 1.08003 * 119.97234 * 180.02562 * 6 5 4 34 33 H 1.09004 * 109.46876 * 19.99891 * 8 7 6 35 34 H 1.09006 * 109.46718 * 60.16161 * 12 9 8 36 35 H 1.08998 * 109.47422 * 300.16778 * 12 9 8 37 36 H 1.08001 * 119.93462 * 0.02562 * 14 13 12 38 37 H 1.07995 * 119.87873 * 179.69589 * 15 14 13 39 38 H 1.07995 * 119.94009 * 180.27806 * 16 15 14 40 39 H 1.07999 * 120.06496 * 179.70134 * 17 16 15 41 40 H 0.96707 * 114.00038 * 185.03164 * 20 19 18 42 41 H 0.96695 * 114.00165 * 179.97438 * 21 19 18 43 42 H 1.08001 * 119.97269 * 179.70841 * 25 7 6 44 43 H 1.07991 * 120.03176 * 180.24824 * 26 25 7 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 8 2.0063 1.3473 0.0000 4 6 3.3536 1.5254 0.0005 5 6 3.8850 2.8069 0.0000 6 6 5.2549 2.9853 0.0001 7 6 6.0961 1.8879 0.0000 8 6 7.5901 2.0855 -0.0005 9 7 8.2149 1.0981 0.8898 10 1 8.0847 0.1725 0.5097 11 1 7.7875 1.1501 1.8023 12 6 9.6515 1.3824 1.0049 13 6 10.2932 0.3671 1.9151 14 6 10.9730 -0.7079 1.3808 15 6 11.5575 -1.6444 2.2155 16 6 11.4736 -1.5022 3.5891 17 6 10.7962 -0.4307 4.1343 18 6 10.2007 0.5123 3.2985 19 8 8.6891 2.6033 3.0685 20 8 9.4711 1.9692 5.3124 21 6 8.1200 1.9063 -1.3999 22 8 8.6871 0.8723 -1.7093 23 8 7.9815 2.7954 -2.2226 24 6 5.5689 0.6098 -0.0052 25 6 4.1998 0.4260 0.0010 26 1 -0.3633 0.5137 -0.8900 27 1 -0.3633 -1.0277 0.0005 28 1 -0.3633 0.5138 0.8900 29 1 1.8933 -0.5138 -0.8899 30 1 1.8934 -0.5137 0.8900 31 1 3.2284 3.6643 -0.0012 32 1 5.6692 3.9827 0.0001 33 1 7.8239 3.0906 0.3506 34 1 9.7922 2.3812 1.4183 35 1 10.1127 1.3291 0.0188 36 1 11.0453 -0.8212 0.3092 37 1 12.0844 -2.4871 1.7930 38 1 11.9354 -2.2335 4.2358 39 1 10.7272 -0.3232 5.2068 40 1 8.3123 3.3682 3.5249 41 1 8.9667 2.7438 5.5963 42 1 6.2281 -0.2457 -0.0100 43 1 3.7885 -0.5725 0.0009 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) 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 REAL300018592413.mol2 44 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 01:15:25 Heat of formation + Delta-G solvation = 79.778358 kcal Electronic energy + Delta-G solvation = -28901.050138 eV Core-core repulsion = 24650.831663 eV Total energy + Delta-G solvation = -4250.218475 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 318.157 amu Computer time = 1.98 seconds Orbital eigenvalues (eV) -42.68380 -41.36089 -40.68522 -38.43695 -38.29879 -34.43575 -34.41485 -33.49833 -33.04415 -32.85616 -32.68097 -32.12747 -31.35599 -28.15237 -27.14148 -25.15528 -24.56279 -23.52247 -23.33678 -22.40746 -21.02017 -19.53214 -19.51865 -18.98830 -17.81612 -17.72738 -17.36765 -17.13667 -16.78895 -16.57055 -16.38422 -16.06519 -15.76299 -15.40811 -15.36451 -15.27764 -14.93552 -14.79504 -14.60359 -14.43415 -14.33747 -14.30264 -14.04027 -13.69372 -13.48020 -13.30040 -13.05092 -12.78481 -12.61797 -11.85607 -11.81555 -11.70872 -11.40135 -11.33398 -11.28212 -10.31612 -10.10037 -9.82845 -9.69581 -9.59965 -8.93312 -6.70846 -3.55710 -1.29570 -1.02239 0.15291 0.25786 0.90317 1.42135 1.99125 2.13696 2.35622 2.54191 2.71713 2.82895 2.89384 3.02741 3.05866 3.07791 3.26859 3.40444 3.57464 3.69920 3.78100 3.84392 3.88427 3.92186 3.98289 4.03312 4.08650 4.11153 4.15539 4.20327 4.26094 4.28559 4.30685 4.42366 4.46801 4.54860 4.71471 4.77827 4.87821 5.03498 5.10612 5.23764 5.38784 5.64371 6.09390 6.35612 6.39663 8.37087 8.65390 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.154 4.154 2 C 0.053 3.947 3 O -0.313 6.313 4 C 0.143 3.857 5 C -0.145 4.145 6 C -0.043 4.043 7 C -0.136 4.136 8 C 0.006 3.994 9 N -0.472 5.472 10 H 0.415 0.585 11 H 0.419 0.581 12 C 0.048 3.952 13 C -0.127 4.127 14 C -0.050 4.050 15 C -0.105 4.105 16 C -0.051 4.051 17 C -0.112 4.112 18 C 0.321 3.679 19 O -0.719 6.719 20 O -0.611 6.611 21 C 0.500 3.500 22 O -0.674 6.674 23 O -0.630 6.630 24 C -0.079 4.079 25 C -0.202 4.202 26 H 0.068 0.932 27 H 0.080 0.920 28 H 0.067 0.933 29 H 0.064 0.936 30 H 0.063 0.937 31 H 0.139 0.861 32 H 0.138 0.862 33 H 0.137 0.863 34 H 0.158 0.842 35 H 0.153 0.847 36 H 0.183 0.817 37 H 0.167 0.833 38 H 0.174 0.826 39 H 0.180 0.820 40 H 0.344 0.656 41 H 0.348 0.652 42 H 0.121 0.879 43 H 0.134 0.866 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.241 -9.868 11.146 15.235 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 -0.211 4.211 2 C -0.022 4.022 3 O -0.226 6.226 4 C 0.097 3.903 5 C -0.163 4.163 6 C -0.062 4.062 7 C -0.137 4.137 8 C -0.099 4.099 9 N 0.033 4.967 10 H 0.248 0.752 11 H 0.255 0.745 12 C -0.074 4.074 13 C -0.128 4.128 14 C -0.068 4.068 15 C -0.122 4.122 16 C -0.069 4.069 17 C -0.130 4.130 18 C 0.310 3.690 19 O -0.551 6.551 20 O -0.441 6.441 21 C 0.330 3.670 22 O -0.590 6.590 23 O -0.538 6.538 24 C -0.098 4.098 25 C -0.221 4.221 26 H 0.087 0.913 27 H 0.099 0.901 28 H 0.086 0.914 29 H 0.083 0.917 30 H 0.081 0.919 31 H 0.157 0.843 32 H 0.156 0.844 33 H 0.155 0.845 34 H 0.176 0.824 35 H 0.171 0.829 36 H 0.200 0.800 37 H 0.185 0.815 38 H 0.191 0.809 39 H 0.197 0.803 40 H 0.182 0.818 41 H 0.185 0.815 42 H 0.138 0.862 43 H 0.151 0.849 Dipole moment (debyes) X Y Z Total from point charges 4.024 -10.638 10.016 15.155 hybrid contribution -1.266 1.291 1.440 2.311 sum 2.758 -9.347 11.456 15.040 Atomic orbital electron populations 1.21793 0.92319 1.03167 1.03792 1.22862 0.96294 0.81541 1.01531 1.86113 1.18649 1.29795 1.88058 1.19076 0.82576 0.94093 0.94584 1.20493 0.94971 0.95255 1.05620 1.20777 0.91945 0.98704 0.94742 1.19147 0.91902 0.94388 1.08286 1.24021 0.92827 0.93638 0.99460 1.44095 1.14596 1.19062 1.18960 0.75226 0.74546 1.22507 0.78809 1.02142 1.03977 1.20390 1.04701 0.98971 0.88697 1.21768 0.93199 0.88991 1.02816 1.21917 0.97514 0.99700 0.93110 1.21628 0.95101 0.94326 0.95840 1.21889 0.95984 0.90369 1.04753 1.29008 0.90387 0.65327 0.84308 1.93102 1.80480 1.45195 1.36352 1.93437 1.74565 1.49146 1.26924 1.17877 0.79559 0.86143 0.83469 1.90781 1.53500 1.34225 1.80498 1.90884 1.65225 1.48428 1.49286 1.20607 0.95072 0.95708 0.98404 1.21147 0.93697 0.98523 1.08694 0.91270 0.90110 0.91382 0.91732 0.91907 0.84338 0.84376 0.84505 0.82424 0.82903 0.80031 0.81513 0.80893 0.80330 0.81818 0.81478 0.86156 0.84870 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 27. 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 -0.15 0.22 10.28 37.16 0.38 0.60 16 2 C 0.05 -0.03 5.46 37.16 0.20 0.18 16 3 O -0.31 -0.79 10.14 -19.42 -0.20 -0.98 16 4 C 0.14 0.36 6.69 -39.22 -0.26 0.10 16 5 C -0.14 -0.36 9.99 -39.43 -0.39 -0.75 16 6 C -0.04 -0.10 9.66 -39.60 -0.38 -0.48 16 7 C -0.14 -0.24 4.82 -104.60 -0.50 -0.74 16 8 C 0.01 0.01 2.51 -70.02 -0.18 -0.17 16 9 N -0.47 2.04 1.07 -110.46 -0.12 1.93 16 10 H 0.41 -2.37 6.53 -39.29 -0.26 -2.62 16 11 H 0.42 -2.38 6.61 -39.29 -0.26 -2.64 16 12 C 0.05 -0.21 4.29 -4.98 -0.02 -0.24 16 13 C -0.13 0.84 5.38 -104.29 -0.56 0.28 16 14 C -0.05 0.43 9.66 -39.63 -0.38 0.04 16 15 C -0.10 1.03 10.04 -39.48 -0.40 0.63 16 16 C -0.05 0.49 10.03 -39.63 -0.40 0.09 16 17 C -0.11 0.79 9.76 -39.25 -0.38 0.41 16 18 C 0.32 -1.63 9.74 -38.72 -0.38 -2.01 16 19 O -0.72 0.85 12.17 -57.73 -0.70 0.15 16 20 O -0.61 -1.08 17.27 -57.73 -1.00 -2.08 16 21 C 0.50 4.55 6.51 36.01 0.23 4.79 16 22 O -0.67 -6.80 15.69 -20.23 -0.32 -7.11 16 23 O -0.63 -9.68 18.00 -20.22 -0.36 -10.04 16 24 C -0.08 -0.04 9.29 -39.61 -0.37 -0.41 16 25 C -0.20 -0.20 9.04 -39.43 -0.36 -0.56 16 26 H 0.07 -0.05 8.14 -51.93 -0.42 -0.48 16 27 H 0.08 -0.24 8.14 -51.92 -0.42 -0.66 16 28 H 0.07 -0.08 8.14 -51.93 -0.42 -0.50 16 29 H 0.06 -0.07 7.66 -51.93 -0.40 -0.47 16 30 H 0.06 -0.12 7.66 -51.93 -0.40 -0.52 16 31 H 0.14 0.18 8.06 -52.49 -0.42 -0.24 16 32 H 0.14 0.16 8.03 -52.48 -0.42 -0.26 16 33 H 0.14 0.08 7.93 -51.93 -0.41 -0.33 16 34 H 0.16 -0.52 6.01 -51.93 -0.31 -0.83 16 35 H 0.15 -0.44 6.24 -51.93 -0.32 -0.76 16 36 H 0.18 -1.69 8.04 -52.49 -0.42 -2.11 16 37 H 0.17 -1.96 8.06 -52.49 -0.42 -2.39 16 38 H 0.17 -2.07 8.06 -52.49 -0.42 -2.49 16 39 H 0.18 -1.21 7.80 -52.49 -0.41 -1.61 16 40 H 0.34 -0.54 8.91 45.56 0.41 -0.14 16 41 H 0.35 -0.13 8.91 45.56 0.41 0.28 16 42 H 0.12 -0.28 6.77 -52.49 -0.36 -0.63 16 43 H 0.13 -0.15 6.30 -52.49 -0.33 -0.48 16 LS Contribution 359.51 15.07 5.42 5.42 Total: 0.00 -23.39 359.51 -7.45 -30.84 By element: Atomic # 1 Polarization: -13.86 SS G_CDS: -6.02 Total: -19.89 kcal Atomic # 6 Polarization: 5.91 SS G_CDS: -4.14 Total: 1.77 kcal Atomic # 7 Polarization: 2.04 SS G_CDS: -0.12 Total: 1.93 kcal Atomic # 8 Polarization: -17.49 SS G_CDS: -2.58 Total: -20.07 kcal Total LS contribution 5.42 Total: 5.42 kcal Total: -23.39 -7.45 -30.84 kcal The number of atoms in the molecule is 43 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. REAL300018592413.mol2 44 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 110.619 kcal (2) G-P(sol) polarization free energy of solvation -23.394 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 87.225 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.446 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -30.841 kcal (6) G-S(sol) free energy of system = (1) + (5) 79.778 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.98 seconds