Wall clock time and date at job start Mon Jan 13 2020 22:50:48 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 1.22446 * 1 3 3 O 1.22452 * 119.99635 * 2 1 4 4 C 1.46528 * 120.00360 * 180.02562 * 2 1 3 5 5 C 1.37965 * 125.79945 * 359.97438 * 4 2 1 6 6 C 1.39705 * 106.87354 * 180.02562 * 5 4 2 7 7 C 1.38133 * 106.86867 * 0.02562 * 6 5 4 8 8 C 1.46436 * 125.79393 * 179.97438 * 7 6 5 9 9 C 1.35163 * 119.99961 * 179.97438 * 8 7 6 10 10 C 1.46506 * 119.99999 * 179.97438 * 9 8 7 11 11 O 1.21682 * 120.00135 * 359.97438 * 10 9 8 12 12 N 1.34777 * 119.99873 * 180.02562 * 10 9 8 13 13 C 1.47125 * 125.59040 * 0.02562 * 12 10 9 14 14 C 1.54582 * 107.35957 * 180.93959 * 13 12 10 15 15 C 1.53748 * 102.74906 * 20.84620 * 14 13 12 16 16 C 1.52313 * 116.26463 * 197.34496 * 15 14 13 17 17 C 1.54056 * 86.61102 * 216.60490 * 16 15 14 18 18 C 1.52998 * 113.63565 * 138.95735 * 17 16 15 19 Xx 1.56995 * 109.47074 * 87.16279 * 18 17 16 20 19 O 1.42000 * 120.00152 * 0.02562 * 19 18 17 21 20 O 1.41999 * 119.99976 * 179.97438 * 19 18 17 22 21 C 1.52307 * 116.25578 * 95.00160 * 15 14 13 23 22 C 1.47701 * 125.59116 * 179.71590 * 12 10 9 24 23 O 1.34492 * 108.40673 * 0.22547 * 7 6 5 25 24 H 1.08000 * 126.56177 * 0.03195 * 5 4 2 26 25 H 1.07998 * 126.56551 * 179.97438 * 6 5 4 27 26 H 1.07995 * 120.00092 * 359.71864 * 8 7 6 28 27 H 1.08004 * 119.99453 * 359.97438 * 9 8 7 29 28 H 1.09002 * 109.87239 * 300.38874 * 13 12 10 30 29 H 1.09013 * 109.86855 * 61.49817 * 13 12 10 31 30 H 1.09006 * 110.75849 * 139.16190 * 14 13 12 32 31 H 1.09002 * 110.75914 * 262.34543 * 14 13 12 33 32 H 1.08996 * 113.68929 * 331.03430 * 16 15 14 34 33 H 1.08999 * 113.68711 * 102.17630 * 16 15 14 35 34 H 1.09000 * 113.56743 * 269.70287 * 17 16 15 36 35 H 1.08999 * 109.47043 * 207.16683 * 18 17 16 37 36 H 1.09003 * 109.47038 * 327.16195 * 18 17 16 38 37 H 0.96704 * 114.00194 * 180.02562 * 20 19 18 39 38 H 0.96699 * 113.99977 * 180.02562 * 21 19 18 40 39 H 1.08996 * 113.69334 * 257.82927 * 22 15 14 41 40 H 1.09002 * 113.69086 * 28.97845 * 22 15 14 42 41 H 1.09000 * 110.39658 * 276.23061 * 23 12 10 43 42 H 1.09000 * 110.39912 * 38.63804 * 23 12 10 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 1.2245 0.0000 0.0000 3 8 1.8367 1.0605 0.0000 4 6 1.9572 -1.2689 -0.0006 5 6 1.3917 -2.5274 -0.0006 6 6 2.4449 -3.4452 -0.0006 7 6 3.6156 -2.7120 0.0000 8 6 4.9719 -3.2640 0.0007 9 6 6.0391 -2.4345 0.0008 10 6 7.3961 -2.9868 0.0021 11 8 7.5624 -4.1922 0.0036 12 7 8.4602 -2.1597 0.0027 13 6 8.4021 -0.6896 0.0027 14 6 9.8579 -0.1704 -0.0207 15 6 10.6396 -1.3768 -0.5660 16 6 12.1460 -1.3614 -0.3409 17 6 12.2684 -2.0132 -1.7314 18 6 13.4186 -1.4547 -2.5715 19 8 14.7165 -3.2940 -1.2897 20 8 15.9479 -1.9052 -2.9034 21 6 10.9007 -1.3880 -2.0665 22 6 9.8760 -2.5804 0.0100 23 8 3.2981 -1.4051 0.0054 24 1 0.3367 -2.7586 -0.0008 25 1 2.3601 -4.5219 -0.0003 26 1 5.1195 -4.3338 0.0054 27 1 5.8914 -1.3646 -0.0001 28 1 7.8697 -0.3398 -0.8819 29 1 7.8981 -0.3387 0.9034 30 1 9.9522 0.6853 -0.6894 31 1 10.1922 0.0879 0.9841 32 1 12.5707 -0.3590 -0.2881 33 1 12.4733 -2.0057 0.4751 34 1 12.2546 -3.1027 -1.7048 35 1 13.1825 -1.5651 -3.6298 36 1 13.5593 -0.3991 -2.3388 37 1 15.5744 -3.7195 -1.1552 38 1 16.7044 -2.4453 -2.6368 39 1 10.2392 -2.0534 -2.6212 40 1 10.9700 -0.3932 -2.5065 41 1 10.2046 -2.7906 1.0278 42 1 10.0153 -3.4563 -0.6237 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300009850869.mol2 43 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 22:50:48 Heat of formation + Delta-G solvation = -26.566503 kcal Electronic energy + Delta-G solvation = -27872.500682 eV Core-core repulsion = 23440.870436 eV Total energy + Delta-G solvation = -4431.630246 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 321.149 amu Computer time = 1.30 seconds Orbital eigenvalues (eV) -41.68997 -41.52708 -39.37712 -37.07351 -36.53325 -33.64393 -32.89000 -32.07090 -31.98220 -31.65951 -31.33042 -29.91795 -28.65211 -27.10953 -26.81487 -24.41487 -23.26029 -21.44529 -21.24772 -20.51067 -19.36449 -18.98282 -18.67312 -17.46886 -16.65666 -16.38828 -15.87135 -15.58622 -15.48415 -15.20862 -14.86370 -14.66357 -14.39735 -14.35810 -13.91332 -13.79949 -13.56628 -13.36427 -13.18112 -13.05066 -12.99455 -12.71815 -12.52845 -12.42837 -12.27018 -12.07419 -11.86440 -11.82163 -11.48433 -11.12741 -11.03631 -10.28662 -10.07378 -10.07114 -9.98051 -9.26282 -8.96476 -8.93049 -8.10053 -7.94101 -7.90690 -7.42098 -5.33523 -1.71740 0.75943 2.40880 2.67212 3.00874 3.10077 3.24159 3.37615 3.46227 3.49382 3.60713 3.67394 3.75313 4.02058 4.22929 4.44692 4.59908 4.65496 4.72682 4.77846 4.88615 5.09593 5.15466 5.20750 5.25479 5.27711 5.35108 5.36696 5.39571 5.47393 5.50799 5.58117 5.61452 5.68640 5.86063 6.08008 6.22463 6.45289 6.49210 6.71129 7.08968 7.23687 7.49095 7.67278 7.70974 8.02118 9.95575 10.44168 Molecular weight = 321.15amu Principal moments of inertia in cm(-1) A = 0.025250 B = 0.002201 C = 0.002091 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1108.656740 B =12720.704413 C =13389.828905 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.654 6.654 2 C 0.556 3.444 3 O -0.664 6.664 4 C -0.012 4.012 5 C -0.204 4.204 6 C -0.162 4.162 7 C -0.060 4.060 8 C 0.041 3.959 9 C -0.234 4.234 10 C 0.573 3.427 11 O -0.548 6.548 12 N -0.619 5.619 13 C 0.097 3.903 14 C -0.115 4.115 15 C -0.096 4.096 16 C -0.111 4.111 17 C -0.171 4.171 18 C 0.387 3.613 19 O -0.711 6.711 20 O -0.738 6.738 21 C -0.089 4.089 22 C 0.131 3.869 23 O -0.142 6.142 24 H 0.154 0.846 25 H 0.150 0.850 26 H 0.153 0.847 27 H 0.133 0.867 28 H 0.076 0.924 29 H 0.076 0.924 30 H 0.088 0.912 31 H 0.087 0.913 32 H 0.099 0.901 33 H 0.092 0.908 34 H 0.146 0.854 35 H 0.137 0.863 36 H 0.138 0.862 37 H 0.326 0.674 38 H 0.327 0.673 39 H 0.100 0.900 40 H 0.103 0.897 41 H 0.077 0.923 42 H 0.082 0.918 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 22.982 -3.725 -3.114 23.489 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 -0.569 6.569 2 C 0.388 3.612 3 O -0.578 6.578 4 C -0.067 4.067 5 C -0.223 4.223 6 C -0.181 4.181 7 C -0.110 4.110 8 C 0.021 3.979 9 C -0.255 4.255 10 C 0.366 3.634 11 O -0.428 6.428 12 N -0.354 5.354 13 C -0.026 4.026 14 C -0.153 4.153 15 C -0.097 4.097 16 C -0.149 4.149 17 C -0.188 4.188 18 C 0.344 3.656 19 O -0.541 6.541 20 O -0.569 6.569 21 C -0.126 4.126 22 C 0.009 3.991 23 O -0.036 6.036 24 H 0.171 0.829 25 H 0.168 0.832 26 H 0.171 0.829 27 H 0.151 0.849 28 H 0.094 0.906 29 H 0.095 0.905 30 H 0.107 0.893 31 H 0.106 0.894 32 H 0.117 0.883 33 H 0.111 0.889 34 H 0.163 0.837 35 H 0.155 0.845 36 H 0.156 0.844 37 H 0.161 0.839 38 H 0.161 0.839 39 H 0.118 0.882 40 H 0.121 0.879 41 H 0.095 0.905 42 H 0.101 0.899 Dipole moment (debyes) X Y Z Total from point charges 21.710 -3.011 -3.426 22.184 hybrid contribution 1.525 -1.344 0.342 2.062 sum 23.235 -4.355 -3.084 23.840 Atomic orbital electron populations 1.90876 1.15123 1.88519 1.62333 1.15765 0.85339 0.82484 0.77602 1.90835 1.73670 1.32451 1.60833 1.27225 0.78412 1.01824 0.99232 1.22172 1.00405 0.91308 1.08418 1.22123 0.91310 0.99994 1.04677 1.21016 0.94220 0.82339 1.13473 1.21485 0.86833 0.99589 0.89964 1.22804 0.90979 1.01172 1.10517 1.17979 0.84326 0.85356 0.75700 1.90800 1.86464 1.14391 1.51152 1.48336 1.05564 1.06948 1.74530 1.22167 0.97544 0.79798 1.03094 1.22483 0.93434 0.96594 1.02807 1.21920 0.95609 0.97286 0.94854 1.22919 0.93406 1.01905 0.96623 1.24145 0.90082 1.05954 0.98638 1.31973 0.49473 0.84261 0.99904 1.93451 1.27343 1.61742 1.71529 1.93414 1.33298 1.59854 1.70322 1.23059 0.89767 1.02223 0.97532 1.21795 0.80057 0.95820 1.01443 1.84217 1.25615 1.25094 1.68662 0.82859 0.83246 0.82938 0.84929 0.90605 0.90547 0.89338 0.89446 0.88300 0.88894 0.83684 0.84490 0.84382 0.83949 0.83931 0.88176 0.87908 0.90474 0.89929 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.65 -22.33 17.77 -20.67 -0.37 -22.70 16 2 C 0.56 18.00 8.03 34.07 0.27 18.28 16 3 O -0.66 -23.13 18.01 -23.81 -0.43 -23.56 16 4 C -0.01 -0.31 7.17 -36.34 -0.26 -0.57 16 5 C -0.20 -4.56 10.64 -39.13 -0.42 -4.98 16 6 C -0.16 -2.99 10.88 -39.07 -0.42 -3.42 16 7 C -0.06 -1.16 7.02 -36.32 -0.25 -1.41 16 8 C 0.04 0.64 9.64 -37.38 -0.36 0.27 16 9 C -0.23 -3.41 9.20 -37.35 -0.34 -3.75 16 10 C 0.57 7.86 7.78 -12.93 -0.10 7.76 16 11 O -0.55 -9.06 16.51 5.21 0.09 -8.98 16 12 N -0.62 -6.16 3.34 -172.38 -0.58 -6.73 16 13 C 0.10 0.71 6.06 -2.87 -0.02 0.69 16 14 C -0.12 -0.43 6.34 -25.51 -0.16 -0.60 16 15 C -0.10 -0.35 0.92 -154.48 -0.14 -0.49 16 16 C -0.11 -0.33 7.01 -26.53 -0.19 -0.51 16 17 C -0.17 -0.43 3.22 -89.56 -0.29 -0.72 16 18 C 0.39 0.84 9.53 37.16 0.35 1.19 16 19 O -0.71 -9.58 16.53 -57.73 -0.95 -10.53 16 20 O -0.74 -10.86 17.78 -57.73 -1.03 -11.89 16 21 C -0.09 -0.12 6.96 -26.53 -0.18 -0.31 16 22 C 0.13 0.98 6.18 -3.00 -0.02 0.96 16 23 O -0.14 -3.39 10.28 -1.79 -0.02 -3.41 16 24 H 0.15 3.24 8.06 -52.49 -0.42 2.82 16 25 H 0.15 2.13 8.06 -52.49 -0.42 1.71 16 26 H 0.15 2.09 7.53 -52.49 -0.40 1.70 16 27 H 0.13 1.94 7.09 -52.48 -0.37 1.57 16 28 H 0.08 0.55 8.14 -51.93 -0.42 0.13 16 29 H 0.08 0.60 8.14 -51.92 -0.42 0.18 16 30 H 0.09 0.17 7.99 -51.93 -0.42 -0.24 16 31 H 0.09 0.31 8.14 -51.93 -0.42 -0.11 16 32 H 0.10 0.11 7.90 -51.93 -0.41 -0.30 16 33 H 0.09 0.46 8.12 -51.93 -0.42 0.04 16 34 H 0.15 0.71 7.73 -51.93 -0.40 0.31 16 35 H 0.14 -0.16 8.14 -51.93 -0.42 -0.58 16 36 H 0.14 -0.19 7.85 -51.93 -0.41 -0.60 16 37 H 0.33 4.04 8.90 45.56 0.41 4.45 16 38 H 0.33 4.26 8.90 45.56 0.41 4.66 16 39 H 0.10 0.24 8.13 -51.93 -0.42 -0.18 16 40 H 0.10 -0.13 8.01 -51.93 -0.42 -0.54 16 41 H 0.08 0.60 8.14 -51.93 -0.42 0.17 16 42 H 0.08 0.69 8.00 -51.93 -0.42 0.27 16 LS Contribution 369.80 15.07 5.57 5.57 Total: -1.00 -47.92 369.80 -6.47 -54.39 By element: Atomic # 1 Polarization: 21.66 SS G_CDS: -6.23 Total: 15.44 kcal Atomic # 6 Polarization: 14.93 SS G_CDS: -2.53 Total: 12.39 kcal Atomic # 7 Polarization: -6.16 SS G_CDS: -0.58 Total: -6.73 kcal Atomic # 8 Polarization: -78.35 SS G_CDS: -2.71 Total: -81.06 kcal Total LS contribution 5.57 Total: 5.57 kcal Total: -47.92 -6.47 -54.39 kcal The number of atoms in the molecule is 42 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. REAL300009850869.mol2 43 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 27.821 kcal (2) G-P(sol) polarization free energy of solvation -47.917 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -20.096 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.471 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.387 kcal (6) G-S(sol) free energy of system = (1) + (5) -26.567 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.30 seconds