Wall clock time and date at job start Mon Jan 13 2020 22:12:46 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21925 * 119.99878 * 2 1 4 4 C 1.50700 * 119.99890 * 179.97438 * 2 1 3 5 5 C 1.52997 * 109.47049 * 0.02562 * 4 2 1 6 6 C 1.53001 * 109.47068 * 179.97438 * 5 4 2 7 7 C 1.54794 * 110.31027 * 181.80020 * 6 5 4 8 8 C 1.54507 * 103.91272 * 217.11580 * 7 6 5 9 9 C 1.50701 * 110.51343 * 241.38794 * 8 7 6 10 10 O 1.21283 * 119.99804 * 358.09341 * 9 8 7 11 11 N 1.34777 * 120.00172 * 178.09326 * 9 8 7 12 12 C 1.46930 * 120.62949 * 0.02562 * 11 9 8 13 13 C 1.53189 * 108.77607 * 126.40877 * 12 11 9 14 14 C 1.53038 * 109.31205 * 54.63364 * 13 12 11 15 15 C 1.53039 * 109.53993 * 298.63673 * 14 13 12 16 16 C 1.53006 * 109.49657 * 181.31564 * 15 14 13 17 Xx 1.57004 * 109.46952 * 64.99838 * 16 15 14 18 17 O 1.41993 * 120.00150 * 359.97438 * 17 16 15 19 18 O 1.41998 * 119.99549 * 179.97438 * 17 16 15 20 19 C 1.46919 * 120.63067 * 180.02562 * 11 9 8 21 20 C 1.54485 * 104.18189 * 0.09936 * 8 7 6 22 21 O 1.44418 * 104.80417 * 23.90975 * 21 8 7 23 22 H 1.09000 * 109.47104 * 240.00053 * 4 2 1 24 23 H 1.09002 * 109.46715 * 120.00664 * 4 2 1 25 24 H 1.08997 * 109.46973 * 60.00139 * 5 4 2 26 25 H 1.08995 * 109.47243 * 299.99660 * 5 4 2 27 26 H 1.09008 * 110.33016 * 304.20372 * 6 5 4 28 27 H 1.08999 * 110.55596 * 98.53700 * 7 6 5 29 28 H 1.08996 * 110.61234 * 335.72844 * 7 6 5 30 29 H 1.09002 * 110.51163 * 118.81416 * 8 7 6 31 30 H 1.09000 * 109.58463 * 6.62594 * 12 11 9 32 31 H 1.08997 * 109.70474 * 246.26648 * 12 11 9 33 32 H 1.08996 * 109.50223 * 294.68501 * 13 12 11 34 33 H 1.08995 * 109.52432 * 174.59791 * 13 12 11 35 34 H 1.09006 * 109.46398 * 178.60791 * 14 13 12 36 35 H 1.09004 * 109.45130 * 58.64884 * 14 13 12 37 36 H 1.09001 * 109.49356 * 301.37856 * 15 14 13 38 37 H 1.09004 * 109.46579 * 184.99402 * 16 15 14 39 38 H 1.08992 * 109.47046 * 304.99586 * 16 15 14 40 39 H 0.96704 * 113.99613 * 180.02562 * 18 17 16 41 40 H 0.96696 * 114.00431 * 180.02562 * 19 17 16 42 41 H 1.09002 * 109.58287 * 113.80282 * 20 11 9 43 42 H 1.08998 * 109.58932 * 353.37682 * 20 11 9 44 43 H 1.09000 * 110.36857 * 142.74090 * 21 8 7 45 44 H 1.08998 * 110.37207 * 264.96317 * 21 8 7 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 1.9726 -1.3051 0.0006 5 6 0.9784 -2.4680 0.0005 6 6 1.7434 -3.7930 0.0004 7 6 0.7554 -4.9838 -0.0453 8 6 1.4137 -6.0477 0.8613 9 6 1.7251 -7.2938 0.0729 10 8 1.4225 -7.3609 -1.0996 11 7 2.3399 -8.3335 0.6708 12 6 2.7122 -8.2672 2.0906 13 6 2.1260 -9.4852 2.8114 14 6 2.5820 -10.7617 2.1009 15 6 2.0654 -10.7581 0.6603 16 6 2.4940 -12.0496 -0.0391 17 8 0.9192 -13.0671 1.7484 18 8 2.0367 -14.5905 0.1737 19 6 2.6505 -9.5546 -0.0848 20 6 2.7166 -5.3759 1.3487 21 8 2.4632 -3.9581 1.2415 22 1 2.5993 -1.3625 0.8906 23 1 2.5994 -1.3631 -0.8893 24 1 0.3521 -2.4104 -0.8898 25 1 0.3514 -2.4101 0.8902 26 1 2.4304 -3.8337 -0.8449 27 1 0.6552 -5.3591 -1.0638 28 1 -0.2165 -4.6916 0.3524 29 1 0.7662 -6.2832 1.7060 30 1 2.3116 -7.3542 2.5311 31 1 3.7979 -8.2735 2.1865 32 1 1.0376 -9.4288 2.7949 33 1 2.4740 -9.4997 3.8442 34 1 2.1864 -11.6310 2.6264 35 1 3.6711 -10.8051 2.0960 36 1 0.9775 -10.6902 0.6642 37 1 2.2032 -12.0080 -1.0888 38 1 3.5758 -12.1607 0.0341 39 1 0.5369 -13.8803 2.1058 40 1 1.5620 -15.2784 0.6600 41 1 3.7315 -9.6673 -0.1687 42 1 2.2094 -9.4911 -1.0795 43 1 2.9192 -5.6479 2.3846 44 1 3.5529 -5.6628 0.7113 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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=WATER REAL300009850758.mol2 45 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 22:12:46 Heat of formation + Delta-G solvation = -184.158042 kcal Electronic energy + Delta-G solvation = -27372.491423 eV Core-core repulsion = 23135.856818 eV Total energy + Delta-G solvation = -4236.634604 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.180 amu Computer time = 2.13 seconds Orbital eigenvalues (eV) -41.97194 -40.29763 -39.57903 -38.74602 -35.36750 -35.03890 -34.17799 -33.30465 -32.92509 -32.77115 -32.20620 -29.75658 -27.53562 -26.84124 -25.32853 -23.71675 -23.30372 -22.11282 -21.34301 -20.09477 -19.94568 -18.69383 -17.55033 -17.11738 -16.91534 -16.62338 -16.26596 -16.08928 -15.98266 -15.85924 -15.64431 -15.51873 -15.19471 -15.02522 -14.83743 -14.59792 -14.18421 -13.90235 -13.82111 -13.69848 -13.66674 -13.13969 -12.78933 -12.51715 -12.46227 -12.06320 -11.96267 -11.89564 -11.83917 -11.72567 -11.69307 -10.99411 -10.89063 -10.81801 -10.79555 -10.40107 -10.32118 -10.04368 -9.77274 -9.58459 -6.33156 -2.03319 1.37119 1.67341 2.74652 2.85789 3.00340 3.16997 3.26990 3.32861 3.50158 3.57212 3.61563 3.82613 3.87350 3.97779 3.98417 4.12561 4.12751 4.17475 4.19618 4.38415 4.43272 4.49930 4.52275 4.59761 4.64576 4.70257 4.71466 4.74930 4.86714 4.89018 4.93950 5.03978 5.04715 5.20160 5.30136 5.32008 5.34634 5.36219 5.85413 6.09224 6.60554 6.78936 6.92465 7.96058 8.28062 Molecular weight = 301.18amu Principal moments of inertia in cm(-1) A = 0.039874 B = 0.002672 C = 0.002616 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 702.035652 B =10477.233667 C =10701.287125 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.730 6.730 2 C 0.462 3.538 3 O -0.752 6.752 4 C -0.160 4.160 5 C -0.081 4.081 6 C 0.084 3.916 7 C -0.139 4.139 8 C -0.139 4.139 9 C 0.533 3.467 10 O -0.564 6.564 11 N -0.601 5.601 12 C 0.092 3.908 13 C -0.131 4.131 14 C -0.124 4.124 15 C -0.158 4.158 16 C 0.408 3.592 17 O -0.735 6.735 18 O -0.803 6.803 19 C 0.133 3.867 20 C 0.054 3.946 21 O -0.385 6.385 22 H 0.073 0.927 23 H 0.074 0.926 24 H 0.065 0.935 25 H 0.053 0.947 26 H 0.074 0.926 27 H 0.093 0.907 28 H 0.081 0.919 29 H 0.131 0.869 30 H 0.098 0.902 31 H 0.110 0.890 32 H 0.049 0.951 33 H 0.097 0.903 34 H 0.074 0.926 35 H 0.103 0.897 36 H 0.098 0.902 37 H 0.180 0.820 38 H 0.196 0.804 39 H 0.325 0.675 40 H 0.322 0.678 41 H 0.131 0.869 42 H 0.106 0.894 43 H 0.132 0.868 44 H 0.072 0.928 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.528 -31.619 3.987 33.563 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 -0.649 6.649 2 C 0.302 3.698 3 O -0.671 6.671 4 C -0.199 4.199 5 C -0.118 4.118 6 C 0.027 3.973 7 C -0.177 4.177 8 C -0.160 4.160 9 C 0.322 3.678 10 O -0.442 6.442 11 N -0.332 5.332 12 C -0.029 4.029 13 C -0.169 4.169 14 C -0.161 4.161 15 C -0.177 4.177 16 C 0.368 3.632 17 O -0.567 6.567 18 O -0.634 6.634 19 C 0.010 3.990 20 C -0.022 4.022 21 O -0.305 6.305 22 H 0.092 0.908 23 H 0.093 0.907 24 H 0.084 0.916 25 H 0.071 0.929 26 H 0.092 0.908 27 H 0.111 0.889 28 H 0.099 0.901 29 H 0.149 0.851 30 H 0.116 0.884 31 H 0.128 0.872 32 H 0.068 0.932 33 H 0.115 0.885 34 H 0.093 0.907 35 H 0.121 0.879 36 H 0.116 0.884 37 H 0.198 0.802 38 H 0.213 0.787 39 H 0.160 0.840 40 H 0.156 0.844 41 H 0.149 0.851 42 H 0.124 0.876 43 H 0.150 0.850 44 H 0.090 0.910 Dipole moment (debyes) X Y Z Total from point charges 10.930 -29.884 2.835 31.946 hybrid contribution -1.436 -1.355 0.744 2.110 sum 9.494 -31.239 3.578 32.845 Atomic orbital electron populations 1.90540 1.19839 1.91723 1.62767 1.19507 0.86449 0.88928 0.74898 1.90559 1.74619 1.37969 1.63997 1.22122 0.99493 0.96024 1.02297 1.21193 0.96801 0.91730 1.02093 1.23081 0.92680 0.94253 0.87275 1.22995 0.99350 0.93329 1.01982 1.22688 1.00476 0.92956 0.99918 1.20449 0.75778 0.84678 0.86944 1.90702 1.53594 1.82033 1.17898 1.47951 1.58828 1.13851 1.12619 1.22331 1.02549 1.00092 0.77973 1.21873 1.00689 0.93626 1.00754 1.21819 1.02554 0.99163 0.92612 1.22787 1.04987 0.90303 0.99665 1.32505 0.90395 0.52260 0.88070 1.93353 1.76118 1.26658 1.60605 1.93365 1.71702 1.37112 1.61233 1.21544 1.03011 0.79229 0.95234 1.23732 0.94348 0.80130 1.04038 1.89223 1.76318 1.24558 1.40377 0.90817 0.90743 0.91593 0.92857 0.90831 0.88883 0.90073 0.85093 0.88354 0.87245 0.93203 0.88476 0.90742 0.87898 0.88436 0.80201 0.78665 0.84040 0.84445 0.85087 0.87587 0.85004 0.90977 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 20. 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 -0.73 -54.01 16.88 19.07 0.32 -53.68 16 2 C 0.46 31.99 8.05 71.24 0.57 32.56 16 3 O -0.75 -57.54 18.00 19.04 0.34 -57.20 16 4 C -0.16 -8.28 5.69 29.85 0.17 -8.11 16 5 C -0.08 -3.46 4.14 30.59 0.13 -3.33 16 6 C 0.08 2.64 3.28 31.21 0.10 2.75 16 7 C -0.14 -3.49 6.23 31.72 0.20 -3.29 16 8 C -0.14 -2.33 2.56 -10.52 -0.03 -2.36 16 9 C 0.53 8.21 6.97 87.66 0.61 8.82 16 10 O -0.56 -12.99 14.70 -3.04 -0.04 -13.03 16 11 N -0.60 -3.97 2.97 -818.98 -2.43 -6.40 16 12 C 0.09 0.21 5.68 86.36 0.49 0.70 16 13 C -0.13 -0.54 6.08 30.67 0.19 -0.36 16 14 C -0.12 -0.46 5.02 30.62 0.15 -0.31 16 15 C -0.16 -0.33 2.05 -10.72 -0.02 -0.35 16 16 C 0.41 -0.19 9.01 71.98 0.65 0.46 16 17 O -0.74 -18.35 14.56 -127.47 -1.86 -20.21 16 18 O -0.80 -23.14 17.78 -127.47 -2.27 -25.41 16 19 C 0.13 0.06 5.71 86.35 0.49 0.55 16 20 C 0.05 0.88 6.01 72.49 0.44 1.32 16 21 O -0.39 -11.29 11.00 -148.98 -1.64 -12.93 16 22 H 0.07 3.66 7.91 -2.39 -0.02 3.64 16 23 H 0.07 3.54 8.14 -2.39 -0.02 3.52 16 24 H 0.07 2.91 8.10 -2.39 -0.02 2.89 16 25 H 0.05 2.43 8.10 -2.39 -0.02 2.41 16 26 H 0.07 2.21 8.14 -2.38 -0.02 2.19 16 27 H 0.09 2.47 6.50 -2.39 -0.02 2.46 16 28 H 0.08 2.10 7.88 -2.39 -0.02 2.09 16 29 H 0.13 1.68 7.68 -2.39 -0.02 1.66 16 30 H 0.10 0.25 4.41 -2.39 -0.01 0.24 16 31 H 0.11 -0.27 8.14 -2.39 -0.02 -0.29 16 32 H 0.05 0.45 8.14 -2.39 -0.02 0.43 16 33 H 0.10 0.23 8.14 -2.39 -0.02 0.21 16 34 H 0.07 0.90 5.86 -2.38 -0.01 0.88 16 35 H 0.10 -0.26 8.14 -2.38 -0.02 -0.28 16 36 H 0.10 0.90 8.03 -2.39 -0.02 0.88 16 37 H 0.18 -1.38 8.14 -2.39 -0.02 -1.40 16 38 H 0.20 -2.07 8.14 -2.39 -0.02 -2.09 16 39 H 0.33 7.97 8.90 -74.05 -0.66 7.31 16 40 H 0.32 8.79 8.90 -74.06 -0.66 8.13 16 41 H 0.13 -0.98 8.14 -2.39 -0.02 -1.00 16 42 H 0.11 0.28 7.01 -2.39 -0.02 0.26 16 43 H 0.13 1.21 6.75 -2.39 -0.02 1.19 16 44 H 0.07 1.02 7.86 -2.39 -0.02 1.00 16 Total: -1.00 -118.34 349.55 -5.13 -123.47 By element: Atomic # 1 Polarization: 38.03 SS G_CDS: -1.70 Total: 36.33 kcal Atomic # 6 Polarization: 24.92 SS G_CDS: 4.14 Total: 29.06 kcal Atomic # 7 Polarization: -3.97 SS G_CDS: -2.43 Total: -6.40 kcal Atomic # 8 Polarization: -177.33 SS G_CDS: -5.14 Total: -182.47 kcal Total: -118.34 -5.13 -123.47 kcal The number of atoms in the molecule is 44 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. REAL300009850758.mol2 45 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 -60.687 kcal (2) G-P(sol) polarization free energy of solvation -118.337 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -179.025 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.133 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -123.471 kcal (6) G-S(sol) free energy of system = (1) + (5) -184.158 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.14 seconds