Wall clock time and date at job start Mon Jan 13 2020 22:06:34 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 1.21927 * 120.00395 * 2 1 4 4 C 1.50708 * 119.99930 * 180.02562 * 2 1 3 5 5 O 1.42896 * 109.46768 * 359.97438 * 4 2 1 6 6 C 1.35717 * 116.99860 * 179.97438 * 5 4 2 7 7 C 1.38991 * 119.91239 * 179.97438 * 6 5 4 8 8 C 1.37702 * 120.08755 * 179.97438 * 7 6 5 9 9 C 1.39732 * 119.91285 * 0.02562 * 8 7 6 10 10 C 1.47598 * 120.08900 * 179.97438 * 9 8 7 11 11 O 1.21584 * 119.99938 * 352.08051 * 10 9 8 12 12 N 1.34784 * 119.99934 * 172.08010 * 10 9 8 13 13 C 1.47020 * 125.64588 * 5.35458 * 12 10 9 14 14 C 1.54331 * 107.26765 * 181.02101 * 13 12 10 15 15 C 1.55158 * 102.93961 * 22.19119 * 14 13 12 16 16 C 1.52998 * 111.00109 * 206.38404 * 15 14 13 17 Xx 1.57008 * 109.47080 * 185.00419 * 16 15 14 18 17 O 1.41998 * 119.99957 * 359.97438 * 17 16 15 19 18 O 1.42001 * 119.99828 * 180.02562 * 17 16 15 20 19 C 1.47427 * 125.64547 * 185.04461 * 12 10 9 21 20 C 1.39736 * 119.82309 * 359.97290 * 9 8 7 22 21 C 1.37703 * 119.90975 * 0.02653 * 21 9 8 23 22 H 1.08999 * 109.47087 * 239.99901 * 4 2 1 24 23 H 1.09005 * 109.46823 * 119.99564 * 4 2 1 25 24 H 1.07995 * 119.95827 * 359.97438 * 7 6 5 26 25 H 1.08000 * 120.04612 * 179.72972 * 8 7 6 27 26 H 1.09004 * 109.88291 * 300.43265 * 13 12 10 28 27 H 1.08993 * 109.88288 * 61.45172 * 13 12 10 29 28 H 1.08997 * 110.71755 * 140.55170 * 14 13 12 30 29 H 1.09001 * 110.71976 * 263.82821 * 14 13 12 31 30 H 1.09005 * 111.00469 * 82.57697 * 15 14 13 32 31 H 1.09009 * 109.47416 * 304.99919 * 16 15 14 33 32 H 1.08997 * 109.47521 * 65.00196 * 16 15 14 34 33 H 0.96696 * 113.99841 * 180.02562 * 18 17 16 35 34 H 0.96699 * 113.99985 * 179.97438 * 19 17 16 36 35 H 1.08998 * 110.36483 * 274.74668 * 20 12 10 37 36 H 1.08998 * 110.36788 * 37.06958 * 20 12 10 38 37 H 1.07999 * 120.04791 * 180.02562 * 21 9 8 39 38 H 1.08003 * 119.95303 * 180.02562 * 22 21 9 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 1.0559 0.0000 4 6 1.9727 -1.3052 -0.0006 5 8 1.0440 -2.3912 -0.0005 6 6 1.5627 -3.6454 -0.0015 7 6 0.7143 -4.7463 -0.0009 8 6 1.2367 -6.0204 -0.0025 9 6 2.6216 -6.2057 -0.0041 10 6 3.1857 -7.5696 -0.0052 11 8 2.4545 -8.5300 0.1404 12 7 4.5115 -7.7504 -0.1676 13 6 5.5191 -6.6824 -0.2422 14 6 6.8893 -7.3595 -0.4564 15 6 6.5057 -8.7380 -1.0563 16 6 7.5783 -9.7859 -0.7524 17 8 6.0420 -11.2157 -2.2711 18 8 8.0700 -12.2583 -1.3494 19 6 5.1920 -9.0522 -0.2935 20 6 3.4712 -5.0962 -0.0047 21 6 2.9409 -3.8254 -0.0032 22 1 2.5994 -1.3633 0.8894 23 1 2.5993 -1.3625 -0.8907 24 1 -0.3560 -4.6023 0.0008 25 1 0.5768 -6.8754 0.0024 26 1 5.2973 -6.0213 -1.0800 27 1 5.5255 -6.1133 0.6874 28 1 7.4959 -6.7884 -1.1592 29 1 7.4108 -7.4835 0.4927 30 1 6.3298 -8.6619 -2.1293 31 1 8.5458 -9.4286 -1.1056 32 1 7.6248 -9.9571 0.3230 33 1 5.9050 -12.0815 -2.6793 34 1 7.7663 -13.0384 -1.8334 35 1 5.4117 -9.4622 0.6922 36 1 4.5782 -9.7473 -0.8663 37 1 4.5422 -5.2352 -0.0064 38 1 3.5969 -2.9674 -0.0041 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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=-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 REAL300009850739.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 22:06:34 Heat of formation + Delta-G solvation = -58.977809 kcal Electronic energy + Delta-G solvation = -25057.571657 eV Core-core repulsion = 20908.299710 eV Total energy + Delta-G solvation = -4149.271947 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.133 amu Computer time = 2.38 seconds Orbital eigenvalues (eV) -40.99582 -39.64280 -38.28013 -37.33117 -36.31922 -33.92471 -32.44308 -31.96601 -31.39704 -31.27906 -30.36293 -30.17961 -27.60070 -26.55794 -24.63590 -22.60085 -22.31293 -21.34550 -20.22554 -18.24718 -17.77838 -17.69019 -17.05838 -16.15536 -15.61907 -15.43921 -15.33723 -14.86627 -14.69804 -14.51877 -14.18349 -14.05747 -13.98246 -13.71636 -13.59074 -13.47538 -13.22754 -13.12809 -12.97328 -12.63292 -12.11705 -12.01399 -11.96188 -11.85868 -11.77234 -10.54281 -10.43013 -10.14144 -10.10387 -10.03292 -9.19861 -9.00802 -8.99554 -8.00560 -7.90198 -7.76395 -7.39002 -5.37011 -1.82371 0.97769 1.38653 2.38504 2.77013 3.08671 3.19899 3.41556 3.59127 3.74052 3.83481 3.90066 4.10127 4.22625 4.46108 4.56180 4.68519 4.76993 4.81154 4.94073 5.04412 5.13136 5.23115 5.26453 5.40827 5.47680 5.63743 5.76579 5.82493 5.99404 6.16453 6.30300 6.35389 6.36488 6.48248 6.78707 7.06560 7.45341 7.63488 7.84470 7.92961 10.24017 10.65716 Molecular weight = 295.13amu Principal moments of inertia in cm(-1) A = 0.030399 B = 0.002966 C = 0.002759 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 920.871470 B = 9437.594505 C =10145.407267 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.669 6.669 2 C 0.501 3.499 3 O -0.686 6.686 4 C -0.010 4.010 5 O -0.274 6.274 6 C 0.173 3.827 7 C -0.170 4.170 8 C -0.016 4.016 9 C -0.200 4.200 10 C 0.588 3.412 11 O -0.534 6.534 12 N -0.623 5.623 13 C 0.092 3.908 14 C -0.109 4.109 15 C -0.163 4.163 16 C 0.384 3.616 17 O -0.700 6.700 18 O -0.732 6.732 19 C 0.116 3.884 20 C -0.079 4.079 21 C -0.229 4.229 22 H 0.063 0.937 23 H 0.063 0.937 24 H 0.139 0.861 25 H 0.138 0.862 26 H 0.093 0.907 27 H 0.094 0.906 28 H 0.109 0.891 29 H 0.094 0.906 30 H 0.138 0.862 31 H 0.144 0.856 32 H 0.141 0.859 33 H 0.330 0.670 34 H 0.329 0.671 35 H 0.074 0.926 36 H 0.104 0.896 37 H 0.153 0.847 38 H 0.135 0.865 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.087 -19.314 0.439 26.464 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 -0.582 6.582 2 C 0.334 3.666 3 O -0.603 6.603 4 C -0.088 4.088 5 O -0.184 6.184 6 C 0.123 3.877 7 C -0.189 4.189 8 C -0.035 4.035 9 C -0.203 4.203 10 C 0.380 3.620 11 O -0.412 6.412 12 N -0.359 5.359 13 C -0.030 4.030 14 C -0.147 4.147 15 C -0.182 4.182 16 C 0.340 3.660 17 O -0.531 6.531 18 O -0.562 6.562 19 C -0.006 4.006 20 C -0.097 4.097 21 C -0.247 4.247 22 H 0.081 0.919 23 H 0.081 0.919 24 H 0.157 0.843 25 H 0.156 0.844 26 H 0.111 0.889 27 H 0.112 0.888 28 H 0.128 0.872 29 H 0.112 0.888 30 H 0.156 0.844 31 H 0.162 0.838 32 H 0.159 0.841 33 H 0.165 0.835 34 H 0.163 0.837 35 H 0.093 0.907 36 H 0.122 0.878 37 H 0.170 0.830 38 H 0.153 0.847 Dipole moment (debyes) X Y Z Total from point charges 17.492 -18.050 1.245 25.166 hybrid contribution 0.236 -1.747 -0.852 1.958 sum 17.729 -19.797 0.393 26.577 Atomic orbital electron populations 1.90682 1.17393 1.89821 1.60309 1.17895 0.86710 0.84796 0.77229 1.90722 1.74149 1.31757 1.63634 1.24643 0.94468 0.89313 1.00330 1.86372 1.36250 1.10955 1.84831 1.19842 0.91989 0.86816 0.89033 1.20481 1.00537 0.89813 1.08019 1.20971 0.93531 0.96609 0.92358 1.19433 0.94470 0.91628 1.14771 1.17969 0.79482 0.89185 0.75345 1.90793 1.58038 1.42663 1.49662 1.48244 1.05988 1.07064 1.74608 1.22652 0.85848 0.91165 1.03367 1.22978 0.98822 0.90221 1.02657 1.23666 0.96643 0.91729 1.06164 1.31615 0.96293 0.49411 0.88710 1.93413 1.53968 1.30336 1.75335 1.93404 1.54053 1.34785 1.74001 1.22337 0.91817 0.86713 0.99768 1.22254 1.01154 0.91439 0.94822 1.21341 0.94481 0.98415 1.10500 0.91892 0.91883 0.84315 0.84430 0.88943 0.88829 0.87223 0.88793 0.84401 0.83790 0.84129 0.83504 0.83718 0.90743 0.87784 0.83013 0.84734 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -23.82 17.40 -26.62 -0.46 -24.29 16 2 C 0.50 16.14 8.13 36.01 0.29 16.43 16 3 O -0.69 -23.79 18.00 -20.23 -0.36 -24.16 16 4 C -0.01 -0.25 5.29 36.01 0.19 -0.06 16 5 O -0.27 -6.43 9.66 -38.71 -0.37 -6.80 16 6 C 0.17 3.16 6.70 -39.02 -0.26 2.90 16 7 C -0.17 -2.77 9.97 -39.50 -0.39 -3.16 16 8 C -0.02 -0.23 9.58 -39.22 -0.38 -0.61 16 9 C -0.20 -2.68 5.87 -104.96 -0.62 -3.30 16 10 C 0.59 7.75 7.80 -12.44 -0.10 7.65 16 11 O -0.53 -8.97 16.66 5.29 0.09 -8.88 16 12 N -0.62 -5.39 3.33 -175.71 -0.58 -5.98 16 13 C 0.09 0.37 4.87 -3.06 -0.01 0.36 16 14 C -0.11 0.03 6.42 -24.89 -0.16 -0.13 16 15 C -0.16 -0.43 2.64 -88.36 -0.23 -0.67 16 16 C 0.38 0.60 9.13 37.16 0.34 0.94 16 17 O -0.70 -9.39 15.67 -57.73 -0.90 -10.29 16 18 O -0.73 -10.36 17.78 -57.73 -1.03 -11.39 16 19 C 0.12 0.83 6.06 -2.41 -0.01 0.81 16 20 C -0.08 -0.93 8.58 -39.22 -0.34 -1.26 16 21 C -0.23 -3.39 9.01 -39.50 -0.36 -3.74 16 22 H 0.06 1.35 7.65 -51.93 -0.40 0.96 16 23 H 0.06 1.36 7.65 -51.93 -0.40 0.96 16 24 H 0.14 2.16 8.06 -52.49 -0.42 1.73 16 25 H 0.14 1.88 7.66 -52.49 -0.40 1.47 16 26 H 0.09 0.39 6.66 -51.93 -0.35 0.04 16 27 H 0.09 0.31 6.80 -51.93 -0.35 -0.04 16 28 H 0.11 -0.25 8.14 -51.93 -0.42 -0.67 16 29 H 0.09 -0.26 8.04 -51.93 -0.42 -0.67 16 30 H 0.14 0.60 7.94 -51.93 -0.41 0.19 16 31 H 0.14 -0.39 8.14 -51.92 -0.42 -0.81 16 32 H 0.14 -0.24 7.96 -51.93 -0.41 -0.66 16 33 H 0.33 4.09 8.90 45.56 0.41 4.49 16 34 H 0.33 4.15 8.90 45.56 0.41 4.55 16 35 H 0.07 0.43 7.91 -51.93 -0.41 0.02 16 36 H 0.10 1.16 7.34 -51.93 -0.38 0.78 16 37 H 0.15 1.13 2.76 -57.83 -0.16 0.97 16 38 H 0.13 1.86 6.28 -52.48 -0.33 1.53 16 LS Contribution 325.35 15.07 4.90 4.90 Total: -1.00 -50.23 325.35 -5.64 -55.87 By element: Atomic # 1 Polarization: 19.72 SS G_CDS: -4.88 Total: 14.85 kcal Atomic # 6 Polarization: 18.20 SS G_CDS: -2.04 Total: 16.17 kcal Atomic # 7 Polarization: -5.39 SS G_CDS: -0.58 Total: -5.98 kcal Atomic # 8 Polarization: -82.76 SS G_CDS: -3.04 Total: -85.80 kcal Total LS contribution 4.90 Total: 4.90 kcal Total: -50.23 -5.64 -55.87 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. REAL300009850739.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 -3.109 kcal (2) G-P(sol) polarization free energy of solvation -50.230 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -53.339 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.639 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.868 kcal (6) G-S(sol) free energy of system = (1) + (5) -58.978 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.38 seconds