Wall clock time and date at job start Mon Jan 13 2020 22:18:12 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 * 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 1.21918 * 1 3 3 O 1.21918 * 119.99916 * 2 1 4 4 C 1.50700 * 119.99835 * 180.02562 * 2 1 3 5 5 C 1.50701 * 109.24072 * 359.97438 * 4 2 1 6 6 O 1.21282 * 119.99439 * 119.97619 * 5 4 2 7 7 N 1.34766 * 120.00316 * 299.98352 * 5 4 2 8 8 C 1.46931 * 120.63079 * 178.83627 * 7 5 4 9 9 C 1.53195 * 108.77824 * 233.58445 * 8 7 5 10 10 C 1.53040 * 109.31376 * 305.36744 * 9 8 7 11 11 C 1.52998 * 109.45954 * 181.38337 * 10 9 8 12 Xx 1.56995 * 109.47401 * 175.00069 * 11 10 9 13 12 O 1.42003 * 119.99576 * 0.02562 * 12 11 10 14 13 O 1.41994 * 120.00518 * 180.02562 * 12 11 10 15 14 C 1.53047 * 109.53573 * 61.36477 * 10 9 8 16 15 C 1.46924 * 120.63166 * 358.81832 * 7 5 4 17 16 C 1.52584 * 109.21528 * 119.41896 * 4 2 1 18 17 C 1.53035 * 109.98921 * 190.26433 * 17 4 2 19 18 S 1.81670 * 108.99566 * 296.35057 * 18 17 4 20 19 O 1.42106 * 108.66573 * 299.96611 * 19 18 17 21 20 O 1.42104 * 108.74854 * 168.65754 * 19 18 17 22 21 C 1.81669 * 101.30853 * 54.29810 * 19 18 17 23 22 C 1.52597 * 109.23825 * 240.55336 * 4 2 1 24 23 H 1.09006 * 109.58108 * 113.80095 * 8 7 5 25 24 H 1.08997 * 109.70143 * 353.44944 * 8 7 5 26 25 H 1.09002 * 109.49481 * 185.41539 * 9 8 7 27 26 H 1.09001 * 109.48868 * 65.31961 * 9 8 7 28 27 H 1.08996 * 109.45921 * 301.34101 * 10 9 8 29 28 H 1.09010 * 109.46991 * 295.00027 * 11 10 9 30 29 H 1.09005 * 109.47131 * 54.99686 * 11 10 9 31 30 H 0.96699 * 113.99911 * 180.02562 * 13 12 11 32 31 H 0.96701 * 114.00251 * 180.02562 * 14 12 11 33 32 H 1.08997 * 109.49484 * 58.58540 * 15 10 9 34 33 H 1.09001 * 109.49048 * 178.68538 * 15 10 9 35 34 H 1.09001 * 109.58621 * 246.19721 * 16 7 5 36 35 H 1.09000 * 109.58919 * 6.62571 * 16 7 5 37 36 H 1.09007 * 109.38065 * 310.42153 * 17 4 2 38 37 H 1.08998 * 109.38494 * 70.10041 * 17 4 2 39 38 H 1.08992 * 109.55003 * 176.49499 * 18 17 4 40 39 H 1.08998 * 109.55060 * 56.20494 * 18 17 4 41 40 H 1.09001 * 109.54933 * 185.84312 * 22 19 18 42 41 H 1.08998 * 109.55312 * 65.55828 * 22 19 18 43 42 H 1.08999 * 109.38462 * 289.90938 * 23 4 2 44 43 H 1.08999 * 109.38526 * 49.69600 * 23 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 1.9726 -1.3051 -0.0006 5 6 0.9887 -2.4466 -0.0005 6 8 0.9900 -3.2483 -0.9105 7 7 0.1073 -2.5765 1.0107 8 6 -0.8748 -3.6693 1.0121 9 6 -2.2749 -3.0738 1.1904 10 6 -2.2990 -2.2056 2.4505 11 6 -3.7052 -1.6369 2.6508 12 8 -2.6073 -0.7641 4.8287 13 8 -4.9728 -0.2300 4.4184 14 6 -1.3007 -1.0555 2.2987 15 6 0.1105 -1.6282 2.1330 16 6 2.8366 -1.3856 -1.2557 17 6 3.4095 -2.7966 -1.4068 18 16 4.5090 -3.1420 -0.0024 19 8 5.5605 -2.1860 -0.0022 20 8 4.8282 -4.5267 -0.0019 21 6 3.4104 -2.7982 1.4031 22 6 2.8374 -1.3870 1.2540 23 1 -0.6606 -4.3519 1.8345 24 1 -0.8249 -4.2093 0.0666 25 1 -3.0028 -3.8791 1.2895 26 1 -2.5235 -2.4628 0.3227 27 1 -2.0262 -2.8117 3.3143 28 1 -3.9439 -0.9606 1.8298 29 1 -4.4276 -2.4528 2.6711 30 1 -2.7404 -0.2617 5.6441 31 1 -4.9113 0.2291 5.2672 32 1 -1.5586 -0.4635 1.4205 33 1 -1.3353 -0.4243 3.1866 34 1 0.4049 -2.1443 3.0467 35 1 0.8110 -0.8192 1.9258 36 1 2.2295 -1.1462 -2.1288 37 1 3.6546 -0.6693 -1.1784 38 1 3.9739 -2.8635 -2.3368 39 1 2.5955 -3.5214 -1.4195 40 1 3.9754 -2.8661 2.3328 41 1 2.5964 -3.5229 1.4156 42 1 3.6554 -0.6707 1.1770 43 1 2.2305 -1.1504 2.1279 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850774.mol2 44 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 22:18:12 Heat of formation + Delta-G solvation = -125.755937 kcal Electronic energy + Delta-G solvation = -32531.364970 eV Core-core repulsion = 27939.506785 eV Total energy + Delta-G solvation = -4591.858185 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 335.136 amu Computer time = 4.73 seconds Orbital eigenvalues (eV) -40.95618 -38.37811 -37.33826 -36.74868 -35.76361 -35.03658 -34.18992 -32.66481 -31.62231 -31.42170 -31.01592 -30.83550 -28.63815 -27.54024 -23.94899 -23.74696 -22.89986 -21.70235 -20.62009 -19.56239 -18.57675 -18.40530 -16.69128 -16.44426 -16.09254 -15.67883 -15.50624 -15.26053 -14.94854 -14.71180 -14.47464 -14.27411 -14.15614 -13.81489 -13.64938 -13.37464 -13.29383 -13.16313 -13.05094 -12.72418 -12.53369 -12.32701 -12.11038 -11.91709 -11.89332 -11.78826 -11.58820 -11.46903 -11.34111 -11.20714 -10.83967 -10.76378 -10.55236 -10.38888 -9.58966 -9.57977 -9.51636 -9.03466 -8.55883 -8.37428 -8.00553 -7.85680 -7.49255 -4.92618 -1.27792 0.33313 2.88747 2.96466 3.25148 3.66972 3.87736 3.93296 4.10519 4.22774 4.34367 4.59607 4.65844 4.80057 4.83650 4.84926 5.00802 5.12153 5.15605 5.21835 5.29774 5.36142 5.48001 5.54009 5.60203 5.67656 5.72911 5.76310 5.77416 5.91581 6.07514 6.19752 6.25167 6.27198 6.39065 6.54379 6.58173 6.76909 6.86124 7.67126 7.91950 8.09102 8.51776 10.08187 10.46266 Molecular weight = 335.14amu Principal moments of inertia in cm(-1) A = 0.018838 B = 0.004336 C = 0.004140 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1485.986285 B = 6456.106279 C = 6761.867755 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.671 6.671 2 C 0.516 3.484 3 O -0.668 6.668 4 C -0.174 4.174 5 C 0.557 3.443 6 O -0.556 6.556 7 N -0.594 5.594 8 C 0.118 3.882 9 C -0.113 4.113 10 C -0.145 4.145 11 C 0.392 3.608 12 O -0.700 6.700 13 O -0.750 6.750 14 C -0.137 4.137 15 C 0.112 3.888 16 C -0.063 4.063 17 C -0.621 4.621 18 S 2.406 3.594 19 O -0.944 6.944 20 O -0.957 6.957 21 C -0.607 4.607 22 C -0.096 4.096 23 H 0.070 0.930 24 H 0.104 0.896 25 H 0.085 0.915 26 H 0.090 0.910 27 H 0.116 0.884 28 H 0.140 0.860 29 H 0.135 0.865 30 H 0.324 0.676 31 H 0.323 0.677 32 H 0.104 0.896 33 H 0.103 0.897 34 H 0.056 0.944 35 H 0.112 0.888 36 H 0.084 0.916 37 H 0.090 0.910 38 H 0.126 0.874 39 H 0.179 0.821 40 H 0.134 0.866 41 H 0.124 0.876 42 H 0.100 0.900 43 H 0.097 0.903 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.354 -10.591 1.855 11.263 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 -0.586 6.586 2 C 0.349 3.651 3 O -0.582 6.582 4 C -0.180 4.180 5 C 0.348 3.652 6 O -0.438 6.438 7 N -0.325 5.325 8 C -0.005 4.005 9 C -0.151 4.151 10 C -0.163 4.163 11 C 0.349 3.651 12 O -0.530 6.530 13 O -0.580 6.580 14 C -0.174 4.174 15 C -0.010 4.010 16 C -0.102 4.102 17 C -0.752 4.752 18 S 2.590 3.410 19 O -0.941 6.941 20 O -0.954 6.954 21 C -0.736 4.736 22 C -0.134 4.134 23 H 0.088 0.912 24 H 0.122 0.878 25 H 0.103 0.897 26 H 0.108 0.892 27 H 0.134 0.866 28 H 0.158 0.842 29 H 0.153 0.847 30 H 0.158 0.842 31 H 0.156 0.844 32 H 0.123 0.877 33 H 0.121 0.879 34 H 0.074 0.926 35 H 0.130 0.870 36 H 0.103 0.897 37 H 0.108 0.892 38 H 0.144 0.856 39 H 0.196 0.804 40 H 0.152 0.848 41 H 0.142 0.858 42 H 0.118 0.882 43 H 0.115 0.885 Dipole moment (debyes) X Y Z Total from point charges -2.592 -11.692 0.072 11.976 hybrid contribution -0.841 0.778 1.664 2.020 sum -3.433 -10.914 1.736 11.572 Atomic orbital electron populations 1.90634 1.16604 1.89480 1.61889 1.17450 0.86148 0.84316 0.77232 1.90731 1.73772 1.32267 1.61436 1.22544 0.97386 1.01894 0.96132 1.20345 0.80772 0.84198 0.79864 1.90289 1.71948 1.45564 1.35983 1.47827 1.33289 1.28621 1.22780 1.21448 0.85829 0.89418 1.03849 1.22050 0.99767 0.98560 0.94742 1.22513 0.93817 1.00255 0.99695 1.31953 0.99385 0.86638 0.47082 1.93441 1.40703 1.77515 1.41330 1.93438 1.46785 1.78543 1.39211 1.22265 0.92890 0.96123 1.06141 1.22034 0.99050 0.92953 0.86972 1.20767 0.99454 0.92114 0.97837 1.30776 1.17371 1.09708 1.17336 1.08226 0.77855 0.74959 0.79975 1.93557 1.51384 1.63115 1.86022 1.93539 1.83206 1.32275 1.86374 1.30293 1.16190 1.06936 1.20210 1.21460 1.00938 0.92413 0.98622 0.91207 0.87812 0.89669 0.89175 0.86646 0.84174 0.84727 0.84197 0.84387 0.87732 0.87856 0.92603 0.86986 0.89717 0.89192 0.85570 0.80430 0.84754 0.85766 0.88172 0.88527 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 55. 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 -0.67 -18.22 13.06 -20.22 -0.26 -18.48 16 2 C 0.52 13.56 5.00 36.01 0.18 13.74 16 3 O -0.67 -20.08 17.76 -20.22 -0.36 -20.44 16 4 C -0.17 -3.59 0.42 -157.23 -0.07 -3.65 16 5 C 0.56 10.55 3.95 -10.99 -0.04 10.51 16 6 O -0.56 -10.79 12.36 5.56 0.07 -10.72 16 7 N -0.59 -9.42 2.73 -172.76 -0.47 -9.89 16 8 C 0.12 1.33 6.42 -3.71 -0.02 1.31 16 9 C -0.11 -0.93 5.36 -26.61 -0.14 -1.07 16 10 C -0.14 -1.42 1.86 -90.58 -0.17 -1.59 16 11 C 0.39 3.32 9.01 37.16 0.33 3.65 16 12 O -0.70 -12.46 14.55 -57.73 -0.84 -13.30 16 13 O -0.75 -14.41 17.78 -57.73 -1.03 -15.44 16 14 C -0.14 -2.08 4.97 -26.61 -0.13 -2.21 16 15 C 0.11 1.81 4.02 -3.71 -0.01 1.79 16 16 C -0.06 -1.22 4.30 -26.93 -0.12 -1.34 16 17 C -0.62 -10.12 5.98 37.18 0.22 -9.90 16 18 S 2.41 38.69 5.30 -107.50 -0.57 38.12 16 19 O -0.94 -17.60 17.94 -57.82 -1.04 -18.63 16 20 O -0.96 -17.27 18.11 -57.82 -1.05 -18.31 16 21 C -0.61 -8.78 6.07 37.18 0.23 -8.55 16 22 C -0.10 -1.70 4.14 -26.92 -0.11 -1.81 16 23 H 0.07 0.64 8.14 -51.93 -0.42 0.21 16 24 H 0.10 1.24 7.02 -51.93 -0.36 0.87 16 25 H 0.08 0.35 8.14 -51.93 -0.42 -0.08 16 26 H 0.09 0.85 8.14 -51.93 -0.42 0.43 16 27 H 0.12 1.13 8.03 -51.93 -0.42 0.71 16 28 H 0.14 0.92 8.14 -51.92 -0.42 0.49 16 29 H 0.13 0.48 8.14 -51.93 -0.42 0.05 16 30 H 0.32 5.32 8.90 45.56 0.41 5.72 16 31 H 0.32 5.58 8.90 45.56 0.41 5.99 16 32 H 0.10 1.90 6.19 -51.93 -0.32 1.58 16 33 H 0.10 1.78 5.85 -51.93 -0.30 1.47 16 34 H 0.06 0.77 8.14 -51.93 -0.42 0.35 16 35 H 0.11 2.18 2.86 -51.93 -0.15 2.04 16 36 H 0.08 1.72 8.09 -51.92 -0.42 1.30 16 37 H 0.09 1.74 8.01 -51.93 -0.42 1.32 16 38 H 0.13 1.73 8.14 -51.93 -0.42 1.31 16 39 H 0.18 3.01 4.60 -53.84 -0.25 2.76 16 40 H 0.13 1.54 8.14 -51.93 -0.42 1.12 16 41 H 0.12 1.69 6.82 -51.93 -0.35 1.34 16 42 H 0.10 1.81 8.01 -51.93 -0.42 1.39 16 43 H 0.10 1.62 4.86 -51.93 -0.25 1.37 16 LS Contribution 334.41 15.07 5.04 5.04 Total: -1.00 -42.83 334.41 -6.60 -49.43 By element: Atomic # 1 Polarization: 37.99 SS G_CDS: -6.23 Total: 31.76 kcal Atomic # 6 Polarization: 0.73 SS G_CDS: 0.14 Total: 0.87 kcal Atomic # 7 Polarization: -9.42 SS G_CDS: -0.47 Total: -9.89 kcal Atomic # 8 Polarization: -110.82 SS G_CDS: -4.51 Total: -115.33 kcal Atomic # 16 Polarization: 38.69 SS G_CDS: -0.57 Total: 38.12 kcal Total LS contribution 5.04 Total: 5.04 kcal Total: -42.83 -6.60 -49.43 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. REAL300009850774.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 -76.325 kcal (2) G-P(sol) polarization free energy of solvation -42.834 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -119.158 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.598 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.431 kcal (6) G-S(sol) free energy of system = (1) + (5) -125.756 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.73 seconds