Wall clock time and date at job start Fri Jan 17 2020 01:04:14 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 O 1.42905 * 1 3 3 C 1.35610 * 116.99355 * 2 1 4 4 C 1.38675 * 120.16579 * 0.02562 * 3 2 1 5 5 C 1.38076 * 120.09773 * 179.97438 * 4 3 2 6 6 C 1.38569 * 120.42660 * 359.97438 * 5 4 3 7 7 C 1.50693 * 119.83399 * 179.97438 * 6 5 4 8 8 H 1.09005 * 109.46894 * 200.00038 * 7 6 5 9 9 C 1.52996 * 109.47257 * 80.00143 * 7 6 5 10 10 N 1.46907 * 109.47616 * 320.00183 * 7 6 5 11 11 H 1.00896 * 109.46479 * 64.99597 * 10 7 6 12 12 H 1.00898 * 109.47096 * 305.00059 * 10 7 6 13 13 C 1.46898 * 109.47064 * 185.00351 * 10 7 6 14 14 C 1.50707 * 109.46680 * 180.02562 * 13 10 7 15 15 C 1.37957 * 120.05786 * 259.97118 * 14 13 10 16 16 C 1.38385 * 120.11929 * 180.02562 * 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 1.57002 * 120.12280 * 180.27860 * 19 18 17 21 20 O 1.42002 * 119.99873 * 359.97438 * 20 19 18 22 21 O 1.41994 * 120.00290 * 180.02562 * 20 19 18 23 22 C 1.37752 * 120.32419 * 0.27608 * 6 5 4 24 23 C 1.39855 * 119.89050 * 359.47876 * 23 6 5 25 24 C 1.47164 * 120.20548 * 180.24842 * 24 23 6 26 25 O 1.22340 * 120.00009 * 0.27301 * 25 24 23 27 26 O 1.22341 * 119.99960 * 180.26400 * 25 24 23 28 27 H 1.08994 * 109.47097 * 299.99558 * 1 2 3 29 28 H 1.08999 * 109.47550 * 59.99920 * 1 2 3 30 29 H 1.09007 * 109.46650 * 179.97438 * 1 2 3 31 30 H 1.08005 * 119.94829 * 359.97438 * 4 3 2 32 31 H 1.07997 * 119.78620 * 179.97438 * 5 4 3 33 32 H 1.09005 * 109.46826 * 59.99928 * 9 7 6 34 33 H 1.09005 * 109.47367 * 179.97438 * 9 7 6 35 34 H 1.08994 * 109.47704 * 300.00071 * 9 7 6 36 35 H 1.08996 * 109.47265 * 60.00085 * 13 10 7 37 36 H 1.08999 * 109.46805 * 299.99533 * 13 10 7 38 37 H 1.07993 * 119.93853 * 0.02822 * 15 14 13 39 38 H 1.08002 * 119.87762 * 179.97438 * 16 15 14 40 39 H 1.08004 * 119.94499 * 180.27223 * 17 16 15 41 40 H 1.08002 * 120.06557 * 179.75064 * 18 17 16 42 41 H 0.96698 * 114.00051 * 180.02562 * 21 20 19 43 42 H 0.96703 * 113.99909 * 179.97438 * 22 20 19 44 43 H 1.07993 * 120.05184 * 179.72082 * 23 6 5 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 8 1.4290 0.0000 0.0000 3 6 2.0446 1.2084 0.0000 4 6 1.2925 2.3735 0.0005 5 6 1.9207 3.6031 0.0011 6 6 3.3040 3.6844 0.0016 7 6 3.9757 5.0334 0.0016 8 1 5.0022 4.9281 -0.3495 9 6 3.9782 5.6019 1.4220 10 7 3.2445 5.9446 -0.8891 11 1 2.3200 6.1066 -0.5190 12 1 3.1718 5.5314 -1.8067 13 6 3.9655 7.2210 -0.9827 14 6 3.2151 8.1559 -1.8959 15 6 3.6233 8.3202 -3.2035 16 6 2.9355 9.1787 -4.0430 17 6 1.8320 9.8722 -3.5786 18 6 1.4181 9.7195 -2.2710 19 6 2.1074 8.8565 -1.4210 20 8 0.5089 9.3884 0.5470 21 8 2.3420 7.7940 0.9299 22 6 4.0681 2.5382 -0.0041 23 6 3.4458 1.2858 0.0005 24 6 4.2554 0.0568 0.0000 25 8 5.4767 0.1288 0.0005 26 8 3.7072 -1.0369 -0.0008 27 1 -0.3633 0.5137 0.8900 28 1 -0.3634 0.5138 -0.8899 29 1 -0.3633 -1.0278 -0.0005 30 1 0.2139 2.3190 0.0005 31 1 1.3301 4.5072 0.0011 32 1 4.5208 4.9258 2.0829 33 1 4.4645 6.5774 1.4221 34 1 2.9518 5.7071 1.7732 35 1 4.9642 7.0458 -1.3825 36 1 4.0441 7.6674 0.0087 37 1 4.4811 7.7778 -3.5725 38 1 3.2587 9.3047 -5.0658 39 1 1.2962 10.5376 -4.2394 40 1 0.5590 10.2643 -1.9083 41 1 0.2967 9.2111 1.4736 42 1 1.9791 7.7477 1.8251 43 1 5.1458 2.6068 -0.0082 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 REAL300018556931.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 01:04:14 Heat of formation + Delta-G solvation = 103.559056 kcal Electronic energy + Delta-G solvation = -28864.833076 eV Core-core repulsion = 24615.645810 eV Total energy + Delta-G solvation = -4249.187266 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 = 1.76 seconds Orbital eigenvalues (eV) -43.22808 -41.51117 -40.54643 -38.27495 -37.49590 -35.07223 -33.90640 -33.36142 -33.23886 -33.16131 -32.70164 -31.72643 -30.23923 -28.74581 -27.74171 -25.33939 -24.93418 -24.11665 -23.80775 -22.38629 -20.82489 -20.25919 -19.18142 -18.54403 -18.37734 -18.00796 -17.79777 -17.07534 -16.81572 -16.49544 -16.28634 -16.16259 -15.78703 -15.73282 -15.42508 -15.26013 -15.11230 -14.80131 -14.76219 -14.35955 -14.31297 -14.07646 -13.88196 -13.79386 -13.68974 -13.29409 -13.03680 -12.87124 -12.38615 -12.08746 -11.84455 -11.79373 -11.78258 -11.72451 -11.65693 -10.63976 -9.74031 -8.85629 -8.58970 -8.43270 -8.27835 -7.04689 -3.93671 -1.71502 -1.40105 -0.07076 0.32842 0.53959 1.00745 1.42406 1.80317 1.97542 2.19401 2.31446 2.42590 2.61997 2.65459 2.70201 2.76239 2.83395 2.91421 3.02159 3.19416 3.24312 3.35675 3.42914 3.62559 3.67468 3.77387 3.92497 3.96447 4.00888 4.08035 4.12858 4.25206 4.46836 4.50522 4.59607 4.67983 4.88971 4.94040 5.06953 5.12113 5.25053 5.57883 5.70713 5.73171 5.97918 6.07224 6.90891 9.52136 9.90715 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.017 3.983 2 O -0.258 6.258 3 C 0.185 3.815 4 C -0.222 4.222 5 C -0.086 4.086 6 C -0.208 4.208 7 C 0.097 3.903 8 H 0.139 0.861 9 C -0.164 4.164 10 N -0.498 5.498 11 H 0.429 0.571 12 H 0.420 0.580 13 C 0.039 3.961 14 C -0.137 4.137 15 C -0.058 4.058 16 C -0.104 4.104 17 C -0.046 4.046 18 C -0.110 4.110 19 C 0.311 3.689 20 O -0.598 6.598 21 O -0.710 6.710 22 C -0.018 4.018 23 C -0.154 4.154 24 C 0.517 3.483 25 O -0.687 6.687 26 O -0.656 6.656 27 H 0.052 0.948 28 H 0.051 0.949 29 H 0.103 0.897 30 H 0.131 0.869 31 H 0.110 0.890 32 H 0.100 0.900 33 H 0.079 0.921 34 H 0.084 0.916 35 H 0.141 0.859 36 H 0.174 0.826 37 H 0.176 0.824 38 H 0.167 0.833 39 H 0.174 0.826 40 H 0.180 0.820 41 H 0.352 0.648 42 H 0.346 0.654 43 H 0.142 0.858 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.828 31.238 -10.280 33.398 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 -0.078 4.078 2 O -0.168 6.168 3 C 0.136 3.864 4 C -0.241 4.241 5 C -0.104 4.104 6 C -0.209 4.209 7 C -0.005 4.005 8 H 0.157 0.843 9 C -0.221 4.221 10 N 0.008 4.992 11 H 0.267 0.733 12 H 0.251 0.749 13 C -0.083 4.083 14 C -0.138 4.138 15 C -0.076 4.076 16 C -0.122 4.122 17 C -0.064 4.064 18 C -0.127 4.127 19 C 0.299 3.701 20 O -0.427 6.427 21 O -0.543 6.543 22 C -0.037 4.037 23 C -0.158 4.158 24 C 0.351 3.649 25 O -0.604 6.604 26 O -0.569 6.569 27 H 0.070 0.930 28 H 0.069 0.931 29 H 0.121 0.879 30 H 0.149 0.851 31 H 0.128 0.872 32 H 0.118 0.882 33 H 0.097 0.903 34 H 0.103 0.897 35 H 0.159 0.841 36 H 0.191 0.809 37 H 0.193 0.807 38 H 0.185 0.815 39 H 0.192 0.808 40 H 0.197 0.803 41 H 0.189 0.811 42 H 0.185 0.815 43 H 0.159 0.841 Dipole moment (debyes) X Y Z Total from point charges -4.851 30.898 -11.442 33.303 hybrid contribution -1.696 0.307 1.893 2.560 sum -6.547 31.204 -9.549 33.283 Atomic orbital electron populations 1.23187 0.79755 1.04467 1.00438 1.86615 1.19620 1.25043 1.85489 1.19706 0.92325 0.84485 0.89851 1.21153 1.00150 0.92100 1.10689 1.20363 0.92643 0.96886 1.00532 1.19087 0.93697 0.91854 1.16300 1.21979 0.97968 0.87526 0.93020 0.84331 1.22438 1.05486 1.01921 0.92238 1.44751 1.20434 1.14928 1.19134 0.73323 0.74914 1.22649 0.96713 0.81884 1.07013 1.20181 0.95818 1.03438 0.94399 1.21591 1.00186 0.98187 0.87678 1.21905 0.94016 0.93989 1.02271 1.21698 0.95794 0.98147 0.90740 1.21933 1.02938 0.97853 0.90022 1.29072 0.92120 0.98309 0.50646 1.93435 1.50572 1.67922 1.30799 1.93116 1.57298 1.72649 1.31197 1.21061 1.00416 0.89465 0.92784 1.22800 0.91885 1.00391 1.00675 1.16504 0.85787 0.84666 0.77973 1.90772 1.16857 1.89998 1.62782 1.90846 1.77034 1.29128 1.59884 0.92975 0.93074 0.87867 0.85116 0.87181 0.88160 0.90266 0.89689 0.84074 0.80917 0.80680 0.81527 0.80825 0.80251 0.81098 0.81522 0.84067 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 0.02 0.07 9.81 101.05 0.99 1.06 16 2 O -0.26 -2.91 8.56 -40.42 -0.35 -3.25 16 3 C 0.19 1.64 6.70 -38.63 -0.26 1.38 16 4 C -0.22 -0.50 9.03 -39.48 -0.36 -0.85 16 5 C -0.09 0.23 9.29 -39.52 -0.37 -0.14 16 6 C -0.21 0.63 4.84 -104.68 -0.51 0.12 16 7 C 0.10 -0.97 2.63 -68.87 -0.18 -1.15 16 8 H 0.14 -1.62 7.93 -51.93 -0.41 -2.03 16 9 C -0.16 1.41 7.71 37.16 0.29 1.70 16 10 N -0.50 7.23 1.25 -109.22 -0.14 7.10 16 11 H 0.43 -5.85 5.44 -39.29 -0.21 -6.07 16 12 H 0.42 -7.14 8.59 -39.29 -0.34 -7.48 16 13 C 0.04 -0.59 4.40 -4.97 -0.02 -0.61 16 14 C -0.14 1.94 5.38 -104.29 -0.56 1.38 16 15 C -0.06 0.90 9.66 -39.63 -0.38 0.52 16 16 C -0.10 1.52 10.04 -39.49 -0.40 1.12 16 17 C -0.05 0.62 10.03 -39.63 -0.40 0.22 16 18 C -0.11 1.23 9.75 -39.25 -0.38 0.85 16 19 C 0.31 -3.31 9.76 -38.73 -0.38 -3.69 16 20 O -0.60 1.53 17.25 -57.73 -1.00 0.54 16 21 O -0.71 5.60 9.71 -57.73 -0.56 5.04 16 22 C -0.02 -0.08 9.20 -39.15 -0.36 -0.44 16 23 C -0.15 -1.82 5.88 -104.88 -0.62 -2.44 16 24 C 0.52 10.83 8.00 34.35 0.27 11.10 16 25 O -0.69 -16.10 17.24 -20.58 -0.35 -16.46 16 26 O -0.66 -16.32 16.06 -27.57 -0.44 -16.76 16 27 H 0.05 0.11 7.66 -51.93 -0.40 -0.29 16 28 H 0.05 0.08 7.66 -51.93 -0.40 -0.31 16 29 H 0.10 0.35 8.14 -51.92 -0.42 -0.07 16 30 H 0.13 0.00 6.30 -52.48 -0.33 -0.33 16 31 H 0.11 -0.79 6.72 -52.49 -0.35 -1.15 16 32 H 0.10 -0.61 8.14 -51.93 -0.42 -1.03 16 33 H 0.08 -0.80 6.14 -51.93 -0.32 -1.12 16 34 H 0.08 -0.67 7.02 -51.93 -0.36 -1.03 16 35 H 0.14 -2.55 7.97 -51.93 -0.41 -2.96 16 36 H 0.17 -2.24 4.12 -51.93 -0.21 -2.45 16 37 H 0.18 -3.16 8.03 -52.49 -0.42 -3.59 16 38 H 0.17 -2.67 8.06 -52.49 -0.42 -3.09 16 39 H 0.17 -2.63 8.06 -52.48 -0.42 -3.05 16 40 H 0.18 -1.84 7.77 -52.49 -0.41 -2.25 16 41 H 0.35 -1.56 8.90 45.56 0.41 -1.16 16 42 H 0.35 -2.53 8.75 45.56 0.40 -2.13 16 43 H 0.14 0.66 7.61 -52.49 -0.40 0.26 16 LS Contribution 351.24 15.07 5.29 5.29 Total: 0.00 -42.67 351.24 -7.03 -49.70 By element: Atomic # 1 Polarization: -35.46 SS G_CDS: -5.87 Total: -41.33 kcal Atomic # 6 Polarization: 13.75 SS G_CDS: -3.62 Total: 10.13 kcal Atomic # 7 Polarization: 7.23 SS G_CDS: -0.14 Total: 7.10 kcal Atomic # 8 Polarization: -28.19 SS G_CDS: -2.70 Total: -30.89 kcal Total LS contribution 5.29 Total: 5.29 kcal Total: -42.67 -7.03 -49.70 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. REAL300018556931.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 153.262 kcal (2) G-P(sol) polarization free energy of solvation -42.673 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 110.589 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.030 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.703 kcal (6) G-S(sol) free energy of system = (1) + (5) 103.559 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.76 seconds