Wall clock time and date at job start Mon Jan 13 2020 22:00:25 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 1.21929 * 1 3 3 O 1.21914 * 119.99888 * 2 1 4 4 C 1.50693 * 119.99910 * 180.02562 * 2 1 3 5 5 C 1.54134 * 110.58703 * 115.69882 * 4 2 1 6 6 C 1.51208 * 103.98472 * 241.45210 * 5 4 2 7 7 C 1.46286 * 125.28432 * 179.97438 * 6 5 4 8 8 O 1.21722 * 119.99558 * 353.40824 * 7 6 5 9 9 N 1.34770 * 120.00180 * 173.41229 * 7 6 5 10 10 C 1.47598 * 118.64492 * 182.64700 * 9 7 6 11 11 C 1.53601 * 112.34242 * 222.03403 * 10 9 7 12 12 C 1.50881 * 109.95312 * 40.83321 * 11 10 9 13 13 C 1.52570 * 109.36147 * 268.02793 * 12 11 10 14 Xx 1.56996 * 108.51225 * 206.26559 * 13 12 11 15 14 O 1.41999 * 119.99971 * 235.23115 * 14 13 12 16 15 O 1.42001 * 119.99995 * 55.23136 * 14 13 12 17 16 C 1.47087 * 114.32795 * 85.00627 * 13 12 11 18 17 C 1.44581 * 118.64462 * 2.91244 * 9 7 6 19 18 N 1.29439 * 109.43318 * 0.02562 * 6 5 4 20 19 N 1.39333 * 113.99424 * 359.97438 * 19 6 5 21 20 C 1.39608 * 125.54213 * 180.02562 * 20 19 6 22 21 C 1.38960 * 120.08155 * 179.69703 * 21 20 19 23 22 C 1.38091 * 119.92056 * 179.81065 * 22 21 20 24 23 C 1.38304 * 120.07818 * 0.44908 * 23 22 21 25 24 C 1.38299 * 120.15778 * 359.78605 * 24 23 22 26 25 C 1.38089 * 120.08429 * 0.02562 * 25 24 23 27 26 H 1.09004 * 110.64250 * 238.57388 * 4 2 1 28 27 H 1.08996 * 110.52995 * 0.07459 * 5 4 2 29 28 H 1.09001 * 110.52972 * 122.83462 * 5 4 2 30 29 H 1.08997 * 108.95087 * 342.83925 * 10 9 7 31 30 H 1.09000 * 108.94774 * 101.46528 * 10 9 7 32 31 H 1.09000 * 109.51134 * 280.63869 * 11 10 9 33 32 H 1.09003 * 109.26333 * 160.87202 * 11 10 9 34 33 H 1.08993 * 109.49242 * 148.05729 * 12 11 10 35 34 H 1.09007 * 109.50834 * 28.00198 * 12 11 10 36 35 H 1.08997 * 108.38457 * 323.84370 * 13 12 11 37 36 H 0.96700 * 114.00241 * 180.02562 * 15 14 13 38 37 H 0.96705 * 113.99660 * 180.02562 * 16 14 13 39 38 H 1.08996 * 109.33193 * 176.94157 * 17 13 12 40 39 H 1.08998 * 109.32802 * 57.46335 * 17 13 12 41 40 H 1.08998 * 109.45252 * 209.29411 * 18 9 7 42 41 H 1.09002 * 109.44754 * 329.21752 * 18 9 7 43 42 H 1.08003 * 120.04350 * 0.02562 * 22 21 20 44 43 H 1.07993 * 119.96334 * 180.21182 * 23 22 21 45 44 H 1.07994 * 119.92157 * 179.76132 * 24 23 22 46 45 H 1.08000 * 119.96148 * 179.97438 * 25 24 23 47 46 H 1.07996 * 120.04424 * 179.97438 * 26 25 24 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 2.7856 -1.4610 -1.3008 6 6 2.2081 -2.7004 -1.9464 7 6 2.6476 -3.2735 -3.2185 8 8 3.4621 -2.6824 -3.9032 9 7 2.1506 -4.4558 -3.6325 10 6 2.6585 -5.0350 -4.8915 11 6 1.5372 -5.6373 -5.7513 12 6 0.3250 -4.7394 -5.7192 13 6 -0.6024 -5.1818 -4.5914 14 8 -2.8187 -3.9535 -4.0532 15 8 -2.6445 -5.1673 -6.1852 16 6 -0.2650 -4.6208 -3.2743 17 6 1.1378 -5.1018 -2.8280 18 7 1.2638 -3.1750 -1.1991 19 7 1.0387 -2.4413 -0.0362 20 6 0.0824 -2.7364 0.9373 21 6 -0.0408 -1.9275 2.0604 22 6 -0.9904 -2.2203 3.0193 23 6 -1.8120 -3.3223 2.8673 24 6 -1.6890 -4.1324 1.7532 25 6 -0.7442 -3.8436 0.7884 26 1 2.6255 -1.3723 0.8698 27 1 2.6453 -0.5936 -1.9457 28 1 3.8425 -1.6044 -1.0760 29 1 3.1617 -4.2547 -5.4625 30 1 3.3785 -5.8186 -4.6556 31 1 1.2693 -6.6202 -5.3638 32 1 1.8862 -5.7368 -6.7792 33 1 -0.2022 -4.8060 -6.6708 34 1 0.6392 -3.7096 -5.5489 35 1 -0.5671 -6.2691 -4.5238 36 1 -3.7098 -3.7416 -4.3633 37 1 -3.5496 -4.8550 -6.3204 38 1 -1.0065 -4.9441 -2.5437 39 1 -0.2712 -3.5324 -3.3333 40 1 1.2082 -6.1821 -2.9544 41 1 1.2915 -4.8487 -1.7790 42 1 0.6030 -1.0689 2.1816 43 1 -1.0890 -1.5901 3.8907 44 1 -2.5512 -3.5511 3.6207 45 1 -2.3319 -4.9925 1.6380 46 1 -0.6484 -4.4769 -0.0812 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 REAL300009850720.mol2 47 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 22:00:25 Heat of formation + Delta-G solvation = 20.675110 kcal Electronic energy + Delta-G solvation = -34646.514852 eV Core-core repulsion = 29965.462148 eV Total energy + Delta-G solvation = -4681.052705 eV No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 347.171 amu Computer time = 2.39 seconds Orbital eigenvalues (eV) -41.19642 -39.83018 -38.31111 -37.89585 -36.76522 -34.55511 -33.58837 -32.90053 -32.24221 -31.34848 -30.78083 -30.73250 -29.99155 -28.73040 -27.49903 -25.89371 -24.31475 -23.63372 -22.21121 -21.34598 -21.17080 -20.58156 -19.07765 -18.46852 -17.59060 -16.90773 -16.72779 -16.31752 -15.60802 -15.52698 -15.29127 -14.97225 -14.63298 -14.51458 -14.10343 -13.96637 -13.84135 -13.72096 -13.40035 -13.35174 -13.27682 -13.18249 -12.95694 -12.90083 -12.68349 -12.44185 -12.27846 -12.20385 -11.80428 -11.69734 -11.61067 -11.46489 -11.28977 -11.09166 -10.66374 -10.45709 -10.01437 -9.54227 -9.39403 -9.36970 -9.28670 -8.48694 -8.39240 -7.85817 -7.76428 -7.67598 -6.65989 -4.80552 -1.21673 1.00274 1.88543 2.11883 2.24996 2.80682 3.04473 3.41319 3.72153 3.82765 3.99330 4.11413 4.25163 4.33301 4.36698 4.47571 4.54848 4.58851 4.86630 4.90864 5.06390 5.11926 5.24325 5.30509 5.35063 5.37243 5.38095 5.42808 5.50351 5.58693 5.71651 5.81632 5.83901 5.87891 5.98364 6.09719 6.14946 6.25217 6.27094 6.46777 6.50379 6.71699 6.83034 6.92738 7.00989 7.22628 7.60557 7.79524 8.01127 8.04983 8.19534 10.24672 10.62774 Molecular weight = 347.17amu Principal moments of inertia in cm(-1) A = 0.009815 B = 0.004661 C = 0.003744 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2852.071753 B = 6005.852925 C = 7475.930179 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.663 6.663 2 C 0.492 3.508 3 O -0.684 6.684 4 C 0.035 3.965 5 C -0.077 4.077 6 C -0.016 4.016 7 C 0.606 3.394 8 O -0.513 6.513 9 N -0.611 5.611 10 C 0.101 3.899 11 C -0.119 4.119 12 C -0.174 4.174 13 C 0.398 3.602 14 O -0.706 6.706 15 O -0.765 6.765 16 C -0.201 4.201 17 C 0.126 3.874 18 N -0.175 5.175 19 N -0.418 5.418 20 C 0.242 3.758 21 C -0.130 4.130 22 C -0.087 4.087 23 C -0.167 4.167 24 C -0.093 4.093 25 C -0.167 4.167 26 H 0.088 0.912 27 H 0.101 0.899 28 H 0.093 0.907 29 H 0.106 0.894 30 H 0.081 0.919 31 H 0.081 0.919 32 H 0.114 0.886 33 H 0.133 0.867 34 H 0.104 0.896 35 H 0.132 0.868 36 H 0.323 0.677 37 H 0.318 0.682 38 H 0.129 0.871 39 H 0.116 0.884 40 H 0.093 0.907 41 H 0.157 0.843 42 H 0.123 0.877 43 H 0.120 0.880 44 H 0.115 0.885 45 H 0.118 0.882 46 H 0.121 0.879 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.489 -19.295 -3.610 20.383 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 -0.576 6.576 2 C 0.324 3.676 3 O -0.599 6.599 4 C -0.071 4.071 5 C -0.117 4.117 6 C -0.205 4.205 7 C 0.394 3.606 8 O -0.385 6.385 9 N -0.345 5.345 10 C -0.020 4.020 11 C -0.156 4.156 12 C -0.211 4.211 13 C 0.374 3.626 14 O -0.536 6.536 15 O -0.594 6.594 16 C -0.239 4.239 17 C 0.001 3.999 18 N 0.008 4.992 19 N -0.219 5.219 20 C 0.145 3.855 21 C -0.152 4.152 22 C -0.106 4.106 23 C -0.187 4.187 24 C -0.112 4.112 25 C -0.189 4.189 26 H 0.106 0.894 27 H 0.120 0.880 28 H 0.111 0.889 29 H 0.125 0.875 30 H 0.100 0.900 31 H 0.099 0.901 32 H 0.132 0.868 33 H 0.150 0.850 34 H 0.122 0.878 35 H 0.149 0.851 36 H 0.157 0.843 37 H 0.151 0.849 38 H 0.147 0.853 39 H 0.134 0.866 40 H 0.111 0.889 41 H 0.173 0.827 42 H 0.141 0.859 43 H 0.138 0.862 44 H 0.133 0.867 45 H 0.136 0.864 46 H 0.139 0.861 Dipole moment (debyes) X Y Z Total from point charges 6.554 -19.672 -3.488 21.027 hybrid contribution -1.390 1.035 -0.477 1.798 sum 5.164 -18.637 -3.965 19.742 Atomic orbital electron populations 1.90747 1.16787 1.89481 1.60604 1.18148 0.86731 0.85231 0.77536 1.90710 1.73974 1.32512 1.62675 1.24131 0.92184 0.92830 0.97963 1.21568 0.99915 0.95492 0.94771 1.24135 0.99491 1.00261 0.96662 1.16808 0.80634 0.79777 0.83426 1.90861 1.32914 1.59791 1.54922 1.47786 1.40758 1.22024 1.23950 1.22036 0.95669 1.00176 0.84151 1.21653 0.92363 0.98289 1.03338 1.22270 0.93332 1.03878 1.01602 1.30466 0.42145 0.96466 0.93525 1.93514 1.32403 1.79959 1.47733 1.93462 1.30992 1.80347 1.54639 1.22599 0.98436 1.07554 0.95271 1.22271 0.80629 0.97632 0.99334 1.74178 1.11802 1.17885 0.95300 1.48185 1.34341 1.23868 1.15508 1.17185 0.87989 0.93843 0.86458 1.20701 1.01604 0.99387 0.93521 1.20828 0.94785 0.96700 0.98313 1.20887 1.01535 0.97137 0.99103 1.20773 0.97283 0.99278 0.93848 1.20568 0.98645 0.98605 1.01068 0.89413 0.88030 0.88862 0.87544 0.90040 0.90061 0.86785 0.84976 0.87794 0.85085 0.84300 0.84931 0.85256 0.86607 0.88920 0.82694 0.85886 0.86169 0.86693 0.86373 0.86149 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 -0.66 -22.27 15.50 -20.23 -0.31 -22.58 16 2 C 0.49 15.03 6.04 36.00 0.22 15.25 16 3 O -0.68 -23.10 17.97 -20.22 -0.36 -23.47 16 4 C 0.04 0.83 3.29 -68.15 -0.22 0.61 16 5 C -0.08 -1.56 6.37 -27.04 -0.17 -1.73 16 6 C -0.02 -0.27 6.98 -80.12 -0.56 -0.83 16 7 C 0.61 8.59 7.58 -13.03 -0.10 8.49 16 8 O -0.51 -8.44 16.19 5.17 0.08 -8.36 16 9 N -0.61 -5.68 2.25 -174.44 -0.39 -6.07 16 10 C 0.10 0.60 6.08 -3.13 -0.02 0.58 16 11 C -0.12 -0.46 5.71 -27.48 -0.16 -0.61 16 12 C -0.17 -1.41 5.39 -28.01 -0.15 -1.56 16 13 C 0.40 3.99 5.17 -29.79 -0.15 3.84 16 14 O -0.71 -14.97 16.57 -57.73 -0.96 -15.92 16 15 O -0.76 -15.04 17.03 -57.73 -0.98 -16.02 16 16 C -0.20 -2.20 3.88 -28.59 -0.11 -2.31 16 17 C 0.13 1.01 4.99 -4.08 -0.02 0.99 16 18 N -0.18 -3.05 6.85 34.93 0.24 -2.81 16 19 N -0.42 -8.85 3.61 -52.29 -0.19 -9.04 16 20 C 0.24 5.01 6.08 -83.78 -0.51 4.50 16 21 C -0.13 -2.73 8.20 -39.37 -0.32 -3.05 16 22 C -0.09 -1.52 10.04 -39.61 -0.40 -1.92 16 23 C -0.17 -2.57 10.04 -39.53 -0.40 -2.97 16 24 C -0.09 -1.43 10.04 -39.61 -0.40 -1.83 16 25 C -0.17 -2.91 9.64 -39.36 -0.38 -3.29 16 26 H 0.09 1.91 8.14 -51.93 -0.42 1.48 16 27 H 0.10 2.31 7.72 -51.93 -0.40 1.91 16 28 H 0.09 1.61 8.14 -51.93 -0.42 1.19 16 29 H 0.11 0.79 6.93 -51.93 -0.36 0.43 16 30 H 0.08 0.31 8.14 -51.93 -0.42 -0.11 16 31 H 0.08 0.13 7.31 -51.93 -0.38 -0.25 16 32 H 0.11 0.25 8.14 -51.93 -0.42 -0.18 16 33 H 0.13 1.24 7.46 -51.93 -0.39 0.85 16 34 H 0.10 1.04 7.48 -51.92 -0.39 0.65 16 35 H 0.13 0.73 7.35 -51.93 -0.38 0.35 16 36 H 0.32 6.30 8.90 45.56 0.41 6.71 16 37 H 0.32 5.85 8.90 45.56 0.41 6.25 16 38 H 0.13 1.50 7.94 -51.93 -0.41 1.09 16 39 H 0.12 1.79 7.95 -51.93 -0.41 1.37 16 40 H 0.09 0.32 8.07 -51.93 -0.42 -0.10 16 41 H 0.16 1.57 4.76 -59.30 -0.28 1.29 16 42 H 0.12 2.86 6.33 -52.48 -0.33 2.53 16 43 H 0.12 1.79 8.06 -52.49 -0.42 1.37 16 44 H 0.12 1.42 8.06 -52.49 -0.42 0.99 16 45 H 0.12 1.44 8.06 -52.49 -0.42 1.01 16 46 H 0.12 1.83 7.66 -52.49 -0.40 1.43 16 LS Contribution 372.98 15.07 5.62 5.62 Total: -1.00 -46.39 372.98 -7.81 -54.20 By element: Atomic # 1 Polarization: 37.00 SS G_CDS: -6.71 Total: 30.29 kcal Atomic # 6 Polarization: 18.01 SS G_CDS: -3.85 Total: 14.15 kcal Atomic # 7 Polarization: -17.58 SS G_CDS: -0.34 Total: -17.92 kcal Atomic # 8 Polarization: -83.81 SS G_CDS: -2.53 Total: -86.35 kcal Total LS contribution 5.62 Total: 5.62 kcal Total: -46.39 -7.81 -54.20 kcal The number of atoms in the molecule is 46 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. REAL300009850720.mol2 47 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 74.877 kcal (2) G-P(sol) polarization free energy of solvation -46.388 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 28.489 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.814 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.202 kcal (6) G-S(sol) free energy of system = (1) + (5) 20.675 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.39 seconds