Wall clock time and date at job start Mon Jan 13 2020 22:51:28 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 1.21916 * 1 3 3 O 1.21923 * 120.00372 * 2 1 4 4 C 1.50708 * 119.99693 * 179.97438 * 2 1 3 5 5 N 1.46494 * 109.47001 * 0.02562 * 4 2 1 6 6 C 1.45748 * 117.94599 * 269.97445 * 5 4 2 7 7 C 1.52926 * 110.48675 * 199.07693 * 6 5 4 8 8 C 1.53321 * 108.58855 * 309.21071 * 7 6 5 9 9 C 1.53071 * 108.43193 * 67.67216 * 8 7 6 10 10 C 1.50698 * 109.39901 * 190.87948 * 9 8 7 11 11 O 1.21288 * 120.00091 * 36.35486 * 10 9 8 12 12 N 1.34781 * 120.00276 * 216.35313 * 10 9 8 13 13 C 1.47135 * 125.58512 * 355.00634 * 12 10 9 14 14 C 1.54587 * 107.46964 * 178.97389 * 13 12 10 15 15 C 1.53970 * 102.64688 * 339.30574 * 14 13 12 16 16 C 1.52306 * 116.27651 * 162.58255 * 15 14 13 17 17 C 1.54046 * 86.61786 * 94.07611 * 16 15 14 18 18 C 1.52997 * 113.64057 * 138.95579 * 17 16 15 19 Xx 1.56995 * 109.47187 * 87.16705 * 18 17 16 20 19 O 1.41997 * 120.00201 * 0.02562 * 19 18 17 21 20 O 1.42001 * 120.00415 * 180.02562 * 19 18 17 22 21 C 1.52320 * 116.15094 * 264.86368 * 15 14 13 23 22 C 1.47700 * 125.59328 * 174.98212 * 12 10 9 24 23 C 1.33356 * 117.94700 * 90.00217 * 5 4 2 25 24 O 1.21285 * 118.24653 * 357.76816 * 24 5 4 26 25 H 1.08992 * 109.47193 * 240.00010 * 4 2 1 27 26 H 1.09007 * 109.46580 * 120.00498 * 4 2 1 28 27 H 1.08999 * 109.30573 * 319.38541 * 6 5 4 29 28 H 1.08999 * 109.30200 * 78.97165 * 6 5 4 30 29 H 1.09004 * 109.60394 * 69.00547 * 7 6 5 31 30 H 1.09003 * 109.60100 * 189.32436 * 7 6 5 32 31 H 1.08993 * 109.74521 * 307.89147 * 8 7 6 33 32 H 1.09004 * 109.59339 * 187.36423 * 8 7 6 34 33 H 1.09000 * 109.39829 * 71.05670 * 9 8 7 35 34 H 1.08995 * 109.86895 * 298.48508 * 13 12 10 36 35 H 1.08999 * 109.86587 * 59.46561 * 13 12 10 37 36 H 1.09007 * 110.75208 * 97.53588 * 14 13 12 38 37 H 1.08996 * 110.75739 * 220.90573 * 14 13 12 39 38 H 1.09007 * 113.69041 * 208.50915 * 16 15 14 40 39 H 1.09008 * 113.69109 * 339.64540 * 16 15 14 41 40 H 1.09000 * 113.56962 * 269.70434 * 17 16 15 42 41 H 1.09004 * 109.47428 * 207.17165 * 18 17 16 43 42 H 1.09004 * 109.46807 * 327.17052 * 18 17 16 44 43 H 0.96693 * 114.00682 * 180.02562 * 20 19 18 45 44 H 0.96692 * 114.00573 * 180.02562 * 21 19 18 46 45 H 1.08997 * 113.69039 * 20.23725 * 22 15 14 47 46 H 1.08995 * 113.68983 * 151.28325 * 22 15 14 48 47 H 1.09003 * 110.39987 * 321.37827 * 23 12 10 49 48 H 1.08997 * 110.40074 * 83.78428 * 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9726 -1.3052 0.0006 5 7 1.0206 -2.4186 0.0005 6 6 0.5766 -2.9378 1.2879 7 6 -0.0078 -4.3417 1.1262 8 6 -1.0471 -4.3116 -0.0007 9 6 -0.3193 -4.0606 -1.3237 10 6 -1.3291 -3.7614 -2.4015 11 8 -2.3257 -3.1222 -2.1383 12 7 -1.1249 -4.2041 -3.6581 13 6 0.0820 -4.8965 -4.1363 14 6 -0.1388 -5.2372 -5.6279 15 6 -1.6716 -5.1820 -5.7631 16 6 -2.2198 -5.0654 -7.1792 17 6 -2.3346 -6.6015 -7.1635 18 6 -3.6203 -7.1272 -7.8050 19 8 -2.1443 -6.9829 -9.9289 20 8 -4.4583 -7.7811 -10.1674 21 6 -2.4058 -6.5096 -5.6273 22 6 -2.0761 -4.0742 -4.7805 23 6 0.6149 -2.8939 -1.1776 24 8 1.0218 -2.3548 -2.1850 25 1 2.5992 -1.3626 0.8905 26 1 2.5994 -1.3633 -0.8894 27 1 1.4241 -2.9771 1.9723 28 1 -0.1876 -2.2778 1.6984 29 1 0.7881 -5.0422 0.8729 30 1 -0.4831 -4.6495 2.0576 31 1 -1.7643 -3.5114 0.1812 32 1 -1.5673 -5.2686 -0.0438 33 1 0.2504 -4.9485 -1.5977 34 1 0.9495 -4.2454 -4.0295 35 1 0.2341 -5.8127 -3.5657 36 1 0.3322 -4.4913 -6.2683 37 1 0.2355 -6.2352 -5.8558 38 1 -3.1813 -4.5548 -7.2360 39 1 -1.4945 -4.6877 -7.9000 40 1 -1.4419 -7.1090 -7.5288 41 1 -3.8797 -8.0894 -7.3632 42 1 -4.4294 -6.4177 -7.6314 43 1 -2.1049 -7.1228 -10.8849 44 1 -4.2286 -7.8562 -11.1036 45 1 -1.8281 -7.2792 -5.1153 46 1 -3.4196 -6.4117 -5.2393 47 1 -3.0975 -4.2293 -4.4329 48 1 -1.9782 -3.0955 -5.2502 There are 67 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300009850871.mol2 49 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 22:51:28 Heat of formation + Delta-G solvation = -81.396618 kcal Electronic energy + Delta-G solvation = -33247.963149 eV Core-core repulsion = 28538.368803 eV Total energy + Delta-G solvation = -4709.594346 eV No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 340.191 amu Computer time = 2.13 seconds Orbital eigenvalues (eV) -41.47314 -40.42318 -38.72533 -36.74141 -36.39813 -35.89568 -33.45316 -32.05121 -31.92887 -31.48675 -31.28325 -29.96218 -29.62215 -27.24045 -26.78211 -26.73550 -24.55059 -23.25663 -22.05996 -21.61275 -19.84355 -19.25194 -18.49414 -17.59030 -17.23915 -16.64447 -16.34588 -16.13075 -15.85796 -15.45217 -15.32848 -14.68961 -14.63599 -14.44952 -14.05531 -13.90981 -13.88641 -13.70465 -13.53756 -13.29478 -13.22719 -13.10276 -13.04520 -12.91146 -12.63432 -12.43503 -12.34647 -12.21317 -11.75465 -11.64622 -11.33360 -11.23330 -11.12495 -11.09971 -10.97674 -10.86429 -10.56987 -10.02552 -9.93323 -9.75667 -9.15959 -8.91603 -8.68216 -8.46194 -7.55397 -7.43033 -6.77728 -5.28981 -1.66654 2.50615 2.81795 3.16130 3.28431 3.31584 3.47236 3.67665 3.71628 3.79083 3.88787 4.09020 4.38604 4.46365 4.63893 4.72900 4.73635 4.76268 4.85424 4.86983 4.91032 4.94442 5.14547 5.20506 5.27054 5.36506 5.40260 5.42014 5.48756 5.50955 5.52784 5.61117 5.68181 5.74316 5.77990 5.84523 5.91621 6.12170 6.21384 6.37071 6.45097 6.63475 6.83047 7.06798 7.41331 7.53654 7.71820 8.10803 8.22464 8.77118 10.62040 11.00341 Molecular weight = 340.19amu Principal moments of inertia in cm(-1) A = 0.021816 B = 0.002555 C = 0.002454 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1283.149425 B =10955.589105 C =11405.155677 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.681 6.681 2 C 0.484 3.516 3 O -0.703 6.703 4 C 0.040 3.960 5 N -0.563 5.563 6 C 0.111 3.889 7 C -0.130 4.130 8 C -0.110 4.110 9 C -0.115 4.115 10 C 0.558 3.442 11 O -0.521 6.521 12 N -0.615 5.615 13 C 0.098 3.902 14 C -0.107 4.107 15 C -0.095 4.095 16 C -0.112 4.112 17 C -0.168 4.168 18 C 0.387 3.613 19 O -0.712 6.712 20 O -0.738 6.738 21 C -0.088 4.088 22 C 0.125 3.875 23 C 0.529 3.471 24 O -0.551 6.551 25 H 0.073 0.927 26 H 0.084 0.916 27 H 0.072 0.928 28 H 0.073 0.927 29 H 0.069 0.931 30 H 0.087 0.913 31 H 0.091 0.909 32 H 0.073 0.927 33 H 0.111 0.889 34 H 0.083 0.917 35 H 0.067 0.933 36 H 0.089 0.911 37 H 0.087 0.913 38 H 0.097 0.903 39 H 0.094 0.906 40 H 0.146 0.854 41 H 0.137 0.863 42 H 0.138 0.862 43 H 0.326 0.674 44 H 0.326 0.674 45 H 0.100 0.900 46 H 0.100 0.900 47 H 0.080 0.920 48 H 0.077 0.923 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.095 -24.301 -6.154 25.581 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 -0.596 6.596 2 C 0.318 3.682 3 O -0.620 6.620 4 C -0.085 4.085 5 N -0.293 5.293 6 C -0.012 4.012 7 C -0.168 4.168 8 C -0.148 4.148 9 C -0.140 4.140 10 C 0.346 3.654 11 O -0.396 6.396 12 N -0.350 5.350 13 C -0.025 4.025 14 C -0.145 4.145 15 C -0.096 4.096 16 C -0.150 4.150 17 C -0.185 4.185 18 C 0.344 3.656 19 O -0.542 6.542 20 O -0.569 6.569 21 C -0.125 4.125 22 C 0.002 3.998 23 C 0.314 3.686 24 O -0.430 6.430 25 H 0.091 0.909 26 H 0.102 0.898 27 H 0.090 0.910 28 H 0.092 0.908 29 H 0.087 0.913 30 H 0.105 0.895 31 H 0.110 0.890 32 H 0.092 0.908 33 H 0.129 0.871 34 H 0.102 0.898 35 H 0.085 0.915 36 H 0.107 0.893 37 H 0.105 0.895 38 H 0.115 0.885 39 H 0.113 0.887 40 H 0.163 0.837 41 H 0.155 0.845 42 H 0.156 0.844 43 H 0.160 0.840 44 H 0.160 0.840 45 H 0.118 0.882 46 H 0.119 0.881 47 H 0.098 0.902 48 H 0.095 0.905 Dipole moment (debyes) X Y Z Total from point charges -5.864 -23.089 -4.880 24.317 hybrid contribution 0.561 -0.545 -1.712 1.882 sum -5.303 -23.634 -6.592 25.103 Atomic orbital electron populations 1.90637 1.17593 1.90167 1.61218 1.18475 0.86800 0.86186 0.76694 1.90647 1.74151 1.33848 1.63326 1.22980 0.92966 0.90611 1.01932 1.46706 1.44393 1.33388 1.04850 1.21400 1.00049 0.94295 0.85456 1.21874 0.98648 0.96804 0.99481 1.21590 0.98366 1.03511 0.91303 1.21333 0.96662 0.99508 0.96463 1.19520 0.86457 0.78099 0.81345 1.90740 1.30122 1.37592 1.81118 1.48316 1.18545 1.59391 1.08746 1.22147 0.89175 0.97033 0.94138 1.22398 0.92788 1.03340 0.95929 1.21966 0.96696 0.94775 0.96148 1.22928 1.03429 0.92973 0.95647 1.24097 1.00083 1.00282 0.94067 1.32006 0.98017 1.04325 0.31271 1.93450 1.44091 1.92724 1.23888 1.93416 1.45435 1.92983 1.25075 1.23066 1.02768 0.98689 0.87957 1.21913 0.93902 0.97972 0.85987 1.18942 0.81593 0.84188 0.83849 1.90687 1.57298 1.59395 1.35652 0.90912 0.89796 0.91002 0.90841 0.91273 0.89485 0.89035 0.90832 0.87113 0.89821 0.91510 0.89250 0.89467 0.88463 0.88749 0.83682 0.84522 0.84370 0.83998 0.83967 0.88201 0.88148 0.90157 0.90530 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 -0.68 -25.25 17.32 -20.22 -0.35 -25.60 16 2 C 0.48 16.59 8.11 36.01 0.29 16.89 16 3 O -0.70 -26.40 18.00 -20.23 -0.36 -26.77 16 4 C 0.04 1.03 5.76 -5.19 -0.03 1.00 16 5 N -0.56 -12.51 2.30 -176.34 -0.41 -12.91 16 6 C 0.11 1.89 6.38 -4.49 -0.03 1.87 16 7 C -0.13 -1.55 6.02 -26.60 -0.16 -1.71 16 8 C -0.11 -1.51 5.17 -26.53 -0.14 -1.64 16 9 C -0.12 -1.83 2.41 -93.14 -0.22 -2.05 16 10 C 0.56 9.63 6.35 -10.98 -0.07 9.56 16 11 O -0.52 -11.12 16.40 5.55 0.09 -11.03 16 12 N -0.61 -7.91 3.34 -170.92 -0.57 -8.48 16 13 C 0.10 0.93 6.19 -2.86 -0.02 0.92 16 14 C -0.11 -0.67 6.21 -25.39 -0.16 -0.83 16 15 C -0.10 -0.51 0.94 -154.49 -0.14 -0.65 16 16 C -0.11 -0.52 7.01 -26.54 -0.19 -0.71 16 17 C -0.17 -0.48 3.21 -89.57 -0.29 -0.77 16 18 C 0.39 1.06 9.53 37.16 0.35 1.42 16 19 O -0.71 -9.81 16.53 -57.73 -0.95 -10.77 16 20 O -0.74 -11.21 17.78 -57.73 -1.03 -12.24 16 21 C -0.09 -0.17 6.94 -26.52 -0.18 -0.35 16 22 C 0.12 1.22 6.29 -3.13 -0.02 1.20 16 23 C 0.53 11.53 7.01 -11.87 -0.08 11.44 16 24 O -0.55 -14.03 15.30 5.55 0.08 -13.94 16 25 H 0.07 1.64 7.86 -51.93 -0.41 1.24 16 26 H 0.08 2.20 7.20 -51.92 -0.37 1.83 16 27 H 0.07 1.04 7.92 -51.93 -0.41 0.62 16 28 H 0.07 1.42 8.14 -51.93 -0.42 1.00 16 29 H 0.07 0.69 8.12 -51.93 -0.42 0.27 16 30 H 0.09 0.79 8.14 -51.93 -0.42 0.37 16 31 H 0.09 1.57 7.47 -51.93 -0.39 1.19 16 32 H 0.07 0.75 8.14 -51.93 -0.42 0.33 16 33 H 0.11 1.31 6.85 -51.93 -0.36 0.95 16 34 H 0.08 1.03 7.81 -51.93 -0.41 0.62 16 35 H 0.07 0.47 7.62 -51.93 -0.40 0.08 16 36 H 0.09 0.64 8.14 -51.92 -0.42 0.22 16 37 H 0.09 0.36 8.07 -51.93 -0.42 -0.06 16 38 H 0.10 0.35 7.90 -51.92 -0.41 -0.06 16 39 H 0.09 0.61 8.12 -51.92 -0.42 0.19 16 40 H 0.15 0.63 7.73 -51.93 -0.40 0.23 16 41 H 0.14 -0.13 8.14 -51.93 -0.42 -0.56 16 42 H 0.14 -0.03 7.85 -51.93 -0.41 -0.44 16 43 H 0.33 4.15 8.90 45.56 0.41 4.55 16 44 H 0.33 4.40 8.90 45.56 0.41 4.80 16 45 H 0.10 0.11 8.12 -51.93 -0.42 -0.31 16 46 H 0.10 0.03 8.02 -51.93 -0.42 -0.38 16 47 H 0.08 0.74 7.98 -51.93 -0.41 0.33 16 48 H 0.08 0.88 8.14 -51.93 -0.42 0.46 16 LS Contribution 391.83 15.07 5.90 5.90 Total: -1.00 -55.93 391.83 -6.87 -62.80 By element: Atomic # 1 Polarization: 25.65 SS G_CDS: -8.20 Total: 17.45 kcal Atomic # 6 Polarization: 36.66 SS G_CDS: -1.08 Total: 35.58 kcal Atomic # 7 Polarization: -20.42 SS G_CDS: -0.98 Total: -21.40 kcal Atomic # 8 Polarization: -97.82 SS G_CDS: -2.52 Total: -100.34 kcal Total LS contribution 5.90 Total: 5.90 kcal Total: -55.93 -6.87 -62.80 kcal The number of atoms in the molecule is 48 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. REAL300009850871.mol2 49 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 -18.595 kcal (2) G-P(sol) polarization free energy of solvation -55.928 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -74.523 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.874 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -62.802 kcal (6) G-S(sol) free energy of system = (1) + (5) -81.397 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.14 seconds