Wall clock time and date at job start Thu Jan 16 2020 22:46:10 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 1.21919 * 120.00552 * 2 1 4 4 C 1.50709 * 119.99528 * 179.97438 * 2 1 3 5 5 N 1.46907 * 109.46802 * 199.70337 * 4 2 1 6 6 H 1.00897 * 109.46740 * 186.11104 * 5 4 2 7 7 H 1.00901 * 109.46819 * 306.11247 * 5 4 2 8 8 C 1.46903 * 109.46738 * 66.10812 * 5 4 2 9 9 C 1.50707 * 109.46821 * 174.72719 * 8 5 4 10 10 C 1.37956 * 120.05516 * 100.58747 * 9 8 5 11 11 C 1.38390 * 120.11694 * 179.97438 * 10 9 8 12 12 C 1.38354 * 120.24751 * 0.04488 * 11 10 9 13 13 C 1.37995 * 120.11922 * 359.97438 * 12 11 10 14 14 C 1.39373 * 119.87612 * 359.72409 * 13 12 11 15 Xx 1.56997 * 120.11991 * 180.27708 * 14 13 12 16 15 O 1.42003 * 119.99835 * 189.09149 * 15 14 13 17 16 O 1.42002 * 120.00441 * 9.08941 * 15 14 13 18 17 C 1.50700 * 109.47027 * 79.70851 * 4 2 1 19 18 C 1.38242 * 120.12128 * 79.99502 * 18 4 2 20 19 C 1.37967 * 120.35406 * 180.19809 * 19 18 4 21 20 C 1.39248 * 120.24027 * 0.03755 * 20 19 18 22 21 O 1.36133 * 129.88353 * 179.56913 * 21 20 19 23 22 C 1.43757 * 109.29161 * 161.43366 * 22 21 20 24 23 C 1.54715 * 102.79789 * 27.55873 * 23 22 21 25 24 C 1.39015 * 118.85920 * 359.59715 * 21 20 19 26 25 C 1.37619 * 120.77800 * 0.56435 * 25 21 20 27 26 H 1.08990 * 109.47097 * 319.70091 * 4 2 1 28 27 H 1.09000 * 109.47528 * 294.72938 * 8 5 4 29 28 H 1.09000 * 109.46798 * 54.73470 * 8 5 4 30 29 H 1.07993 * 119.94293 * 359.97438 * 10 9 8 31 30 H 1.07999 * 119.87756 * 180.02562 * 11 10 9 32 31 H 1.07995 * 119.93810 * 179.97438 * 12 11 10 33 32 H 1.08004 * 120.06022 * 180.02562 * 13 12 11 34 33 H 0.96703 * 113.99535 * 184.97584 * 16 15 14 35 34 H 0.96693 * 114.00462 * 179.97438 * 17 15 14 36 35 H 1.08005 * 119.82090 * 0.17731 * 19 18 4 37 36 H 1.07999 * 119.87956 * 180.02562 * 20 19 18 38 37 H 1.09001 * 110.74548 * 269.23468 * 23 22 21 39 38 H 1.08996 * 110.90497 * 145.95869 * 23 22 21 40 39 H 1.09001 * 110.93982 * 92.79112 * 24 23 22 41 40 H 1.09001 * 110.93974 * 216.44160 * 24 23 22 42 41 H 1.07997 * 119.98775 * 179.61472 * 26 25 21 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 1.8289 1.0558 0.0000 4 6 1.9727 -1.3052 0.0006 5 7 3.3468 -1.0772 0.4675 6 1 3.8797 -1.9287 0.3731 7 1 3.7738 -0.3499 -0.0865 8 6 3.3230 -0.6680 1.8782 9 6 4.7350 -0.5595 2.3936 10 6 5.3385 0.6764 2.5005 11 6 6.6349 0.7775 2.9741 12 6 7.3331 -0.3588 3.3420 13 6 6.7393 -1.6002 3.2387 14 6 5.4317 -1.7073 2.7683 15 8 3.4956 -3.2468 1.9989 16 8 5.3828 -4.2599 3.2078 17 6 2.0039 -1.8678 -1.3971 18 6 2.9131 -1.3842 -2.3194 19 6 2.9432 -1.8929 -3.6015 20 6 2.0565 -2.8984 -3.9781 21 8 1.9096 -3.5294 -5.1753 22 6 1.1939 -4.7605 -4.9787 23 6 0.3392 -4.4634 -3.7238 24 6 1.1522 -3.3816 -3.0393 25 6 1.1221 -2.8701 -1.7621 26 1 1.4755 -2.0114 0.6655 27 1 2.8282 0.2991 1.9677 28 1 2.7789 -1.4101 2.4625 29 1 4.7983 1.5666 2.2141 30 1 7.1034 1.7471 3.0566 31 1 8.3447 -0.2741 3.7105 32 1 7.2851 -2.4866 3.5266 33 1 3.1184 -4.1361 2.0449 34 1 4.8864 -5.0811 3.0888 35 1 3.6034 -0.6038 -2.0348 36 1 3.6570 -1.5098 -4.3157 37 1 1.8843 -5.5825 -4.7898 38 1 0.5577 -4.9817 -5.8356 39 1 -0.6468 -4.0920 -4.0030 40 1 0.2557 -5.3471 -3.0911 41 1 0.4101 -3.2507 -1.0448 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 REAL300018009595.mol2 42 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 22:46:10 Heat of formation + Delta-G solvation = 92.783419 kcal Electronic energy + Delta-G solvation = -28675.780697 eV Core-core repulsion = 24453.437642 eV Total energy + Delta-G solvation = -4222.343055 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 316.141 amu Computer time = 5.94 seconds Orbital eigenvalues (eV) -42.75975 -41.98429 -40.97891 -38.36707 -38.30700 -34.44485 -34.35583 -33.72386 -33.50601 -32.87054 -32.74729 -31.92799 -30.33640 -28.33381 -27.19426 -24.66340 -24.56447 -23.53621 -23.01045 -22.58626 -20.97920 -19.54467 -19.11465 -18.46946 -18.11840 -17.75316 -17.37023 -17.23081 -16.99280 -16.56366 -16.26853 -16.07663 -15.58028 -15.34284 -15.31485 -15.16956 -14.99622 -14.82961 -14.64054 -14.33889 -14.28695 -14.04038 -13.81165 -13.72473 -13.54261 -13.32408 -12.88463 -12.69584 -11.98363 -11.86607 -11.72000 -11.41608 -11.34335 -11.29592 -10.32954 -10.01712 -9.79592 -9.65760 -9.60023 -8.91465 -6.71774 -3.56916 -1.30864 -1.03743 0.04523 0.23990 0.87883 1.40466 1.96878 2.19793 2.33924 2.45903 2.69613 2.80636 2.86818 3.01461 3.03762 3.06295 3.23945 3.36145 3.43247 3.57239 3.62101 3.77786 3.81867 3.87015 3.97078 4.01937 4.03206 4.04829 4.12164 4.16204 4.25937 4.28453 4.36046 4.44778 4.45678 4.56254 4.68691 4.73639 4.95140 5.06894 5.26582 5.32107 5.44098 6.07952 6.09533 6.37728 8.37304 8.65157 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.631 6.631 2 C 0.500 3.500 3 O -0.671 6.671 4 C 0.010 3.990 5 N -0.472 5.472 6 H 0.418 0.582 7 H 0.416 0.584 8 C 0.050 3.950 9 C -0.128 4.128 10 C -0.050 4.050 11 C -0.105 4.105 12 C -0.051 4.051 13 C -0.112 4.112 14 C 0.321 3.679 15 O -0.718 6.718 16 O -0.610 6.610 17 C -0.125 4.125 18 C -0.085 4.085 19 C -0.130 4.130 20 C 0.117 3.883 21 O -0.301 6.301 22 C 0.051 3.949 23 C -0.112 4.112 24 C -0.167 4.167 25 C -0.034 4.034 26 H 0.138 0.862 27 H 0.152 0.848 28 H 0.157 0.843 29 H 0.182 0.818 30 H 0.167 0.833 31 H 0.174 0.826 32 H 0.180 0.820 33 H 0.344 0.656 34 H 0.348 0.652 35 H 0.128 0.872 36 H 0.136 0.864 37 H 0.080 0.920 38 H 0.110 0.890 39 H 0.096 0.904 40 H 0.095 0.905 41 H 0.133 0.867 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.713 -2.858 4.508 14.716 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 -0.539 6.539 2 C 0.329 3.671 3 O -0.588 6.588 4 C -0.096 4.096 5 N 0.033 4.967 6 H 0.254 0.746 7 H 0.249 0.751 8 C -0.072 4.072 9 C -0.129 4.129 10 C -0.068 4.068 11 C -0.122 4.122 12 C -0.069 4.069 13 C -0.130 4.130 14 C 0.309 3.691 15 O -0.550 6.550 16 O -0.440 6.440 17 C -0.126 4.126 18 C -0.103 4.103 19 C -0.149 4.149 20 C 0.071 3.929 21 O -0.215 6.215 22 C -0.024 4.024 23 C -0.149 4.149 24 C -0.168 4.168 25 C -0.053 4.053 26 H 0.156 0.844 27 H 0.170 0.830 28 H 0.175 0.825 29 H 0.199 0.801 30 H 0.185 0.815 31 H 0.191 0.809 32 H 0.197 0.803 33 H 0.182 0.818 34 H 0.185 0.815 35 H 0.145 0.855 36 H 0.154 0.846 37 H 0.098 0.902 38 H 0.128 0.872 39 H 0.114 0.886 40 H 0.114 0.886 41 H 0.151 0.849 Dipole moment (debyes) X Y Z Total from point charges 13.892 -1.139 4.512 14.651 hybrid contribution -0.631 -2.556 -0.208 2.641 sum 13.261 -3.694 4.304 14.423 Atomic orbital electron populations 1.90884 1.15953 1.87859 1.59234 1.17883 0.87024 0.84068 0.78106 1.90791 1.73121 1.31522 1.63319 1.24010 0.80219 1.09991 0.95365 1.44073 1.18200 1.19574 1.14814 0.74596 0.75087 1.22468 0.94165 1.09684 0.80910 1.20394 0.98132 0.87919 1.06416 1.21733 0.95110 0.93791 0.96215 1.21914 0.93847 1.00975 0.95480 1.21632 1.01306 0.87222 0.96719 1.21890 0.91322 1.00380 0.99360 1.29010 0.85057 0.52437 1.02621 1.93108 1.47405 1.29273 1.85235 1.93439 1.41455 1.26707 1.82370 1.19059 1.00634 0.99089 0.93856 1.20535 0.98851 0.98256 0.92687 1.20136 0.99861 0.98420 0.96461 1.19671 0.94016 0.94283 0.84888 1.86857 1.73882 1.34205 1.26551 1.23897 0.94211 0.85353 0.98925 1.21850 0.99471 0.97663 0.95900 1.20754 0.99062 1.02042 0.94975 1.20011 0.96801 0.93584 0.94871 0.84439 0.82977 0.82521 0.80125 0.81513 0.80892 0.80332 0.81811 0.81492 0.85468 0.84648 0.90219 0.87156 0.88561 0.88611 0.84869 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 28. 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 -0.63 -9.72 18.00 -20.23 -0.36 -10.08 16 2 C 0.50 4.57 6.51 36.01 0.23 4.81 16 3 O -0.67 -6.88 15.81 -20.22 -0.32 -7.20 16 4 C 0.01 0.01 2.43 -70.01 -0.17 -0.16 16 5 N -0.47 2.16 1.00 -110.45 -0.11 2.05 16 6 H 0.42 -2.52 6.54 -39.29 -0.26 -2.77 16 7 H 0.42 -2.51 6.57 -39.29 -0.26 -2.77 16 8 C 0.05 -0.24 4.25 -4.97 -0.02 -0.26 16 9 C -0.13 0.90 5.38 -104.29 -0.56 0.34 16 10 C -0.05 0.46 9.66 -39.63 -0.38 0.07 16 11 C -0.10 1.06 10.04 -39.48 -0.40 0.66 16 12 C -0.05 0.50 10.03 -39.63 -0.40 0.10 16 13 C -0.11 0.81 9.76 -39.25 -0.38 0.43 16 14 C 0.32 -1.71 9.67 -38.73 -0.37 -2.08 16 15 O -0.72 1.02 12.09 -57.73 -0.70 0.32 16 16 O -0.61 -0.96 17.28 -57.73 -1.00 -1.96 16 17 C -0.13 -0.22 4.82 -104.56 -0.50 -0.73 16 18 C -0.08 -0.05 9.29 -39.68 -0.37 -0.42 16 19 C -0.13 -0.22 10.06 -39.31 -0.40 -0.62 16 20 C 0.12 0.36 7.04 -38.92 -0.27 0.09 16 21 O -0.30 -0.95 11.10 -20.16 -0.22 -1.17 16 22 C 0.05 -0.02 8.01 38.06 0.30 0.28 16 23 C -0.11 0.01 7.11 -26.52 -0.19 -0.18 16 24 C -0.17 -0.41 6.27 -104.10 -0.65 -1.06 16 25 C -0.03 -0.08 9.66 -39.75 -0.38 -0.47 16 26 H 0.14 0.10 7.86 -51.93 -0.41 -0.31 16 27 H 0.15 -0.52 6.45 -51.93 -0.33 -0.85 16 28 H 0.16 -0.53 6.03 -51.93 -0.31 -0.85 16 29 H 0.18 -1.82 8.03 -52.49 -0.42 -2.24 16 30 H 0.17 -2.01 8.06 -52.49 -0.42 -2.44 16 31 H 0.17 -2.10 8.06 -52.49 -0.42 -2.52 16 32 H 0.18 -1.24 7.81 -52.48 -0.41 -1.65 16 33 H 0.34 -0.60 8.91 45.56 0.41 -0.20 16 34 H 0.35 -0.19 8.91 45.56 0.41 0.22 16 35 H 0.13 -0.32 6.77 -52.48 -0.36 -0.68 16 36 H 0.14 0.00 8.06 -52.49 -0.42 -0.43 16 37 H 0.08 -0.14 8.14 -51.93 -0.42 -0.57 16 38 H 0.11 -0.25 8.14 -51.93 -0.42 -0.67 16 39 H 0.10 -0.01 8.14 -51.93 -0.42 -0.44 16 40 H 0.10 -0.18 8.14 -51.93 -0.42 -0.60 16 41 H 0.13 0.21 8.04 -52.49 -0.42 -0.21 16 LS Contribution 343.94 15.07 5.18 5.18 Total: 0.00 -24.25 343.94 -7.77 -32.02 By element: Atomic # 1 Polarization: -14.64 SS G_CDS: -5.33 Total: -19.97 kcal Atomic # 6 Polarization: 5.73 SS G_CDS: -4.92 Total: 0.81 kcal Atomic # 7 Polarization: 2.16 SS G_CDS: -0.11 Total: 2.05 kcal Atomic # 8 Polarization: -17.49 SS G_CDS: -2.60 Total: -20.09 kcal Total LS contribution 5.18 Total: 5.18 kcal Total: -24.25 -7.77 -32.02 kcal The number of atoms in the molecule is 41 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. REAL300018009595.mol2 42 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 124.807 kcal (2) G-P(sol) polarization free energy of solvation -24.250 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 100.557 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.774 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -32.024 kcal (6) G-S(sol) free energy of system = (1) + (5) 92.783 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.94 seconds