Wall clock time and date at job start Mon Jan 13 2020 21:40:44 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 1.21917 * 1 3 3 O 1.21925 * 120.00068 * 2 1 4 4 C 1.50697 * 120.00173 * 180.02562 * 2 1 3 5 5 C 1.50704 * 109.21860 * 359.97438 * 4 2 1 6 6 O 1.21286 * 119.99541 * 246.01040 * 5 4 2 7 7 N 1.34773 * 120.00401 * 66.01737 * 5 4 2 8 8 C 1.46920 * 120.63509 * 173.47178 * 7 5 4 9 9 C 1.53189 * 108.77603 * 126.41049 * 8 7 5 10 10 C 1.53043 * 109.31135 * 54.64058 * 9 8 7 11 Xx 1.57002 * 109.46077 * 178.61364 * 10 9 8 12 11 O 1.41995 * 119.99953 * 149.99532 * 11 10 9 13 12 O 1.41995 * 119.99960 * 329.99821 * 11 10 9 14 13 C 1.53040 * 109.53560 * 298.63310 * 10 9 8 15 14 C 1.46929 * 120.62668 * 353.49580 * 7 5 4 16 15 C 1.52586 * 109.22920 * 119.39959 * 4 2 1 17 16 C 1.53015 * 109.99558 * 191.00378 * 16 4 2 18 17 S 1.81749 * 108.81740 * 296.93966 * 17 16 4 19 18 C 1.81746 * 102.21893 * 53.26950 * 18 17 16 20 19 C 1.52584 * 109.22680 * 240.59628 * 4 2 1 21 20 H 1.09007 * 109.58463 * 6.62421 * 8 7 5 22 21 H 1.09000 * 109.70563 * 246.27296 * 8 7 5 23 22 H 1.08993 * 109.49799 * 294.68597 * 9 8 7 24 23 H 1.09003 * 109.49424 * 174.58664 * 9 8 7 25 24 H 1.09000 * 109.46419 * 58.64750 * 10 9 8 26 25 H 0.96699 * 113.99838 * 179.97438 * 12 11 10 27 26 H 0.96698 * 114.00397 * 180.02562 * 13 11 10 28 27 H 1.09000 * 109.49896 * 181.31972 * 14 10 9 29 28 H 1.09001 * 109.49735 * 301.41323 * 14 10 9 30 29 H 1.08998 * 109.58625 * 353.37038 * 15 7 5 31 30 H 1.08998 * 109.58830 * 113.79984 * 15 7 5 32 31 H 1.08993 * 109.38562 * 311.10849 * 16 4 2 33 32 H 1.08997 * 109.38786 * 70.80874 * 16 4 2 34 33 H 1.09001 * 109.58775 * 177.13878 * 17 16 4 35 34 H 1.09006 * 109.69740 * 56.80427 * 17 16 4 36 35 H 1.09003 * 109.57327 * 186.92901 * 19 18 17 37 36 H 1.08994 * 109.68368 * 66.60730 * 19 18 17 38 37 H 1.08993 * 109.39421 * 289.18975 * 20 4 2 39 38 H 1.09000 * 109.38911 * 48.89990 * 20 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 0.9884 -2.4462 -0.0005 6 8 0.9161 -3.1845 0.9591 7 7 0.1885 -2.6465 -1.0666 8 6 -0.6732 -3.8339 -1.1434 9 6 -2.1139 -3.3817 -1.4016 10 6 -2.1507 -2.4967 -2.6496 11 8 -3.8941 -0.8156 -3.5689 12 8 -4.7066 -2.9099 -2.5675 13 6 -1.2878 -1.2535 -2.4210 14 6 0.1622 -1.6816 -2.1743 15 6 2.8365 -1.3861 -1.2558 16 6 3.3944 -2.8018 -1.4166 17 16 4.4751 -3.1701 -0.0025 18 6 3.3951 -2.8037 1.4127 19 6 2.8365 -1.3871 1.2545 20 1 -0.6252 -4.3818 -0.2023 21 1 -0.3406 -4.4773 -1.9580 22 1 -2.4769 -2.8161 -0.5435 23 1 -2.7471 -4.2553 -1.5563 24 1 -1.7642 -3.0550 -3.5023 25 1 -4.8342 -0.6345 -3.7046 26 1 -5.5800 -2.5566 -2.7855 27 1 -1.3332 -0.6123 -3.3012 28 1 -1.6587 -0.7078 -1.5533 29 1 0.7614 -0.8092 -1.9133 30 1 0.5638 -2.1473 -3.0742 31 1 2.2323 -1.1351 -2.1275 32 1 3.6617 -0.6787 -1.1734 33 1 3.9682 -2.8656 -2.3411 34 1 2.5739 -3.5189 -1.4458 35 1 3.9695 -2.8687 2.3368 36 1 2.5734 -3.5191 1.4423 37 1 3.6617 -0.6797 1.1728 38 1 2.2323 -1.1370 2.1266 There are 54 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 54 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 REAL300009850665.mol2 39 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 21:40:44 Heat of formation + Delta-G solvation = -70.061874 kcal Electronic energy + Delta-G solvation = -25554.826396 eV Core-core repulsion = 21758.285289 eV Total energy + Delta-G solvation = -3796.541106 eV No. of doubly occupied orbitals = 54 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 289.121 amu Computer time = 1.43 seconds Orbital eigenvalues (eV) -41.11667 -38.19849 -37.36308 -35.07548 -33.23590 -32.64816 -31.61417 -31.19773 -30.96550 -30.61791 -27.83414 -25.29789 -23.87935 -22.69029 -22.00722 -20.72233 -19.63077 -18.55296 -16.79728 -16.55374 -15.84421 -15.43524 -14.88869 -14.69476 -14.39722 -14.33124 -14.08002 -13.80713 -13.69794 -13.48312 -13.24093 -13.08149 -12.97361 -12.65649 -12.62474 -12.28353 -12.14138 -11.90405 -11.77555 -11.53092 -11.24815 -11.16366 -10.86412 -10.00325 -9.79339 -9.35927 -9.26032 -9.17763 -8.88005 -8.22199 -8.09963 -7.96560 -7.67804 -7.31216 -4.66599 -1.02051 2.02761 2.69341 2.78167 2.93691 3.84467 3.95175 4.07269 4.29355 4.53145 4.66234 4.71601 4.78775 4.97993 5.08170 5.11918 5.24810 5.33455 5.38513 5.42602 5.44552 5.61483 5.63340 5.68810 5.79066 5.81381 6.03882 6.10870 6.21411 6.27841 6.32100 6.43958 6.52169 6.64564 7.28341 8.15876 8.29623 8.33294 10.00213 10.36969 Molecular weight = 289.12amu Principal moments of inertia in cm(-1) A = 0.022501 B = 0.006483 C = 0.005858 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1244.099547 B = 4317.906011 C = 4778.844515 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.674 6.674 2 C 0.510 3.490 3 O -0.667 6.667 4 C -0.162 4.162 5 C 0.566 3.434 6 O -0.536 6.536 7 N -0.614 5.614 8 C 0.130 3.870 9 C -0.180 4.180 10 C 0.391 3.609 11 O -0.726 6.726 12 O -0.752 6.752 13 C -0.179 4.179 14 C 0.133 3.867 15 C -0.108 4.108 16 C -0.081 4.081 17 S -0.288 6.288 18 C -0.100 4.100 19 C -0.076 4.076 20 H 0.125 0.875 21 H 0.084 0.916 22 H 0.113 0.887 23 H 0.119 0.881 24 H 0.140 0.860 25 H 0.319 0.681 26 H 0.316 0.684 27 H 0.118 0.882 28 H 0.133 0.867 29 H 0.143 0.857 30 H 0.076 0.924 31 H 0.079 0.921 32 H 0.093 0.907 33 H 0.103 0.897 34 H 0.075 0.925 35 H 0.095 0.905 36 H 0.126 0.874 37 H 0.082 0.918 38 H 0.073 0.927 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.309 -10.284 -4.843 12.546 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 -0.590 6.590 2 C 0.342 3.658 3 O -0.581 6.581 4 C -0.167 4.167 5 C 0.359 3.641 6 O -0.413 6.413 7 N -0.346 5.346 8 C 0.007 3.993 9 C -0.217 4.217 10 C 0.367 3.633 11 O -0.556 6.556 12 O -0.582 6.582 13 C -0.217 4.217 14 C 0.010 3.990 15 C -0.146 4.146 16 C -0.230 4.230 17 S -0.063 6.063 18 C -0.247 4.247 19 C -0.116 4.116 20 H 0.143 0.857 21 H 0.102 0.898 22 H 0.131 0.869 23 H 0.137 0.863 24 H 0.158 0.842 25 H 0.152 0.848 26 H 0.149 0.851 27 H 0.136 0.864 28 H 0.151 0.849 29 H 0.160 0.840 30 H 0.094 0.906 31 H 0.097 0.903 32 H 0.112 0.888 33 H 0.121 0.879 34 H 0.094 0.906 35 H 0.113 0.887 36 H 0.144 0.856 37 H 0.101 0.899 38 H 0.091 0.909 Dipole moment (debyes) X Y Z Total from point charges 7.648 -11.114 -4.006 14.074 hybrid contribution -3.017 0.723 -0.388 3.127 sum 4.631 -10.391 -4.395 12.196 Atomic orbital electron populations 1.90724 1.16720 1.89623 1.61927 1.17638 0.86165 0.84682 0.77316 1.90726 1.73751 1.32329 1.61292 1.22440 0.96692 1.00363 0.97252 1.20569 0.79822 0.83753 0.79995 1.90417 1.69289 1.48670 1.32964 1.48237 1.42327 1.22822 1.21236 1.21821 0.83685 0.88318 1.05504 1.23214 0.98150 1.02193 0.98192 1.31819 0.39181 0.93593 0.98684 1.93528 1.21766 1.51992 1.88278 1.93498 1.26384 1.51000 1.87298 1.23287 0.91307 0.98011 1.09071 1.22416 0.91846 0.95829 0.88902 1.21848 1.00516 0.95452 0.96801 1.23481 1.01022 0.99884 0.98580 1.86456 1.26844 1.89126 1.03825 1.24216 1.01802 1.02402 0.96316 1.21211 0.98914 0.94958 0.96485 0.85670 0.89832 0.86900 0.86263 0.84231 0.84826 0.85086 0.86410 0.84905 0.84020 0.90567 0.90286 0.88823 0.87851 0.90589 0.88707 0.85605 0.89915 0.90868 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -19.04 13.96 -20.22 -0.28 -19.33 16 2 C 0.51 13.41 5.00 36.00 0.18 13.59 16 3 O -0.67 -20.02 17.76 -20.23 -0.36 -20.38 16 4 C -0.16 -3.26 0.42 -157.24 -0.07 -3.33 16 5 C 0.57 10.53 3.86 -10.98 -0.04 10.49 16 6 O -0.54 -10.61 12.56 5.55 0.07 -10.54 16 7 N -0.61 -9.06 2.57 -172.77 -0.44 -9.50 16 8 C 0.13 1.42 6.44 -3.72 -0.02 1.40 16 9 C -0.18 -2.19 5.29 -26.61 -0.14 -2.33 16 10 C 0.39 5.17 5.89 -26.69 -0.16 5.01 16 11 O -0.73 -16.10 16.88 -57.73 -0.97 -17.07 16 12 O -0.75 -16.18 16.88 -57.73 -0.97 -17.16 16 13 C -0.18 -2.69 5.14 -26.61 -0.14 -2.83 16 14 C 0.13 1.84 3.77 -3.71 -0.01 1.82 16 15 C -0.11 -1.77 4.10 -26.94 -0.11 -1.88 16 16 C -0.08 -1.12 6.15 37.17 0.23 -0.89 16 17 S -0.29 -4.47 22.33 -107.50 -2.40 -6.87 16 18 C -0.10 -1.68 6.06 37.21 0.23 -1.45 16 19 C -0.08 -1.50 4.30 -26.89 -0.12 -1.61 16 20 H 0.13 1.46 7.00 -51.93 -0.36 1.10 16 21 H 0.08 0.58 8.14 -51.93 -0.42 0.15 16 22 H 0.11 1.72 8.14 -51.93 -0.42 1.30 16 23 H 0.12 1.32 7.88 -51.93 -0.41 0.91 16 24 H 0.14 1.13 8.14 -51.93 -0.42 0.71 16 25 H 0.32 6.39 8.90 45.56 0.41 6.79 16 26 H 0.32 6.25 8.90 45.56 0.41 6.65 16 27 H 0.12 1.71 7.88 -51.93 -0.41 1.30 16 28 H 0.13 2.64 6.91 -51.93 -0.36 2.28 16 29 H 0.14 2.49 2.97 -51.93 -0.15 2.34 16 30 H 0.08 0.67 8.11 -51.93 -0.42 0.25 16 31 H 0.08 1.17 4.81 -51.93 -0.25 0.92 16 32 H 0.09 1.65 8.06 -51.93 -0.42 1.23 16 33 H 0.10 1.17 8.14 -51.93 -0.42 0.75 16 34 H 0.08 1.01 6.63 -51.92 -0.34 0.66 16 35 H 0.09 1.43 8.14 -51.93 -0.42 1.01 16 36 H 0.13 2.26 4.79 -52.51 -0.25 2.01 16 37 H 0.08 1.64 8.06 -51.93 -0.42 1.22 16 38 H 0.07 1.54 8.09 -51.93 -0.42 1.12 16 LS Contribution 299.06 15.07 4.51 4.51 Total: -1.00 -39.10 299.06 -6.55 -45.65 By element: Atomic # 1 Polarization: 38.22 SS G_CDS: -5.52 Total: 32.70 kcal Atomic # 6 Polarization: 18.16 SS G_CDS: -0.17 Total: 17.99 kcal Atomic # 7 Polarization: -9.06 SS G_CDS: -0.44 Total: -9.50 kcal Atomic # 8 Polarization: -81.96 SS G_CDS: -2.52 Total: -84.48 kcal Atomic # 16 Polarization: -4.47 SS G_CDS: -2.40 Total: -6.87 kcal Total LS contribution 4.51 Total: 4.51 kcal Total: -39.10 -6.55 -45.65 kcal The number of atoms in the molecule is 38 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. REAL300009850665.mol2 39 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 -24.410 kcal (2) G-P(sol) polarization free energy of solvation -39.099 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -63.509 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.553 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.652 kcal (6) G-S(sol) free energy of system = (1) + (5) -70.062 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.43 seconds