Wall clock time and date at job start Mon Jan 13 2020 21:46:54 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 C 2 2 C 1.53001 * 1 3 3 C 1.52995 * 109.47241 * 2 1 4 4 C 1.52998 * 109.46920 * 60.00329 * 3 2 1 5 5 C 1.52997 * 109.47242 * 60.00110 * 4 3 2 6 6 C 1.50701 * 109.47077 * 300.00239 * 3 2 1 7 7 O 1.21924 * 119.99886 * 299.99594 * 6 3 2 8 8 O 1.21924 * 119.99606 * 120.00546 * 6 3 2 9 9 C 1.50702 * 109.47125 * 180.02562 * 3 2 1 10 10 O 1.21285 * 120.00089 * 0.02562 * 9 3 2 11 11 N 1.34775 * 120.00093 * 179.97438 * 9 3 2 12 12 C 1.39673 * 120.00252 * 185.28078 * 11 9 3 13 13 C 1.37840 * 119.64736 * 213.72020 * 12 11 9 14 14 C 1.40288 * 119.56608 * 179.97438 * 13 12 11 15 15 C 1.40766 * 120.97242 * 180.02562 * 14 13 12 16 16 C 1.35729 * 119.99165 * 179.97438 * 15 14 13 17 17 C 1.40474 * 120.84653 * 0.02562 * 16 15 14 18 Xx 1.56998 * 119.71688 * 179.97438 * 17 16 15 19 18 O 1.41994 * 119.99807 * 179.97438 * 18 17 16 20 19 O 1.42002 * 120.00301 * 359.97438 * 18 17 16 21 20 C 1.38433 * 120.55793 * 359.97438 * 17 16 15 22 21 C 1.40165 * 119.50433 * 0.02562 * 21 17 16 23 22 C 1.40766 * 120.98917 * 180.22535 * 22 21 17 24 23 C 1.35867 * 119.90083 * 180.24910 * 23 22 21 25 24 H 1.09002 * 109.47517 * 179.97438 * 1 2 3 26 25 H 1.09004 * 109.46743 * 299.99406 * 1 2 3 27 26 H 1.09003 * 109.47448 * 59.99748 * 1 2 3 28 27 H 1.08998 * 109.46620 * 239.99900 * 2 1 3 29 28 H 1.09006 * 109.47116 * 120.00651 * 2 1 3 30 29 H 1.09004 * 109.47134 * 180.02562 * 4 3 2 31 30 H 1.09005 * 109.47093 * 299.99521 * 4 3 2 32 31 H 1.09002 * 109.46858 * 299.99590 * 5 4 3 33 32 H 1.08996 * 109.47442 * 59.99945 * 5 4 3 34 33 H 1.09010 * 109.47168 * 180.02562 * 5 4 3 35 34 H 0.97005 * 119.99721 * 5.28189 * 11 9 3 36 35 H 1.07997 * 120.22274 * 359.96646 * 13 12 11 37 36 H 1.07992 * 120.00311 * 359.97438 * 15 14 13 38 37 H 1.08003 * 119.57195 * 180.02562 * 16 15 14 39 38 H 0.96702 * 114.00205 * 179.97438 * 19 18 17 40 39 H 0.96696 * 114.00158 * 179.97438 * 20 18 17 41 40 H 1.08006 * 120.24421 * 180.02562 * 21 17 16 42 41 H 1.07996 * 120.04734 * 0.02761 * 23 22 21 43 42 H 1.08006 * 119.55294 * 179.77988 * 24 23 22 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0400 1.4424 0.0000 4 6 1.5301 2.1636 1.2493 5 6 2.0401 1.4424 2.4985 6 6 1.5376 2.1529 -1.2304 7 8 1.8322 1.7363 -2.3378 8 8 0.8368 3.1442 -1.1185 9 6 3.5470 1.4424 -0.0006 10 8 4.1535 0.3920 -0.0015 11 7 4.2210 2.6096 -0.0013 12 6 5.6132 2.6121 -0.1132 13 6 6.3480 3.5783 0.5399 14 6 7.7463 3.5789 0.4268 15 6 8.5256 4.5513 1.0815 16 6 9.8772 4.5329 0.9588 17 6 10.5166 3.5521 0.1826 18 8 12.7343 2.5672 -0.7242 19 8 12.8447 4.5486 0.7286 20 6 9.7785 2.5822 -0.4737 21 6 8.3814 2.5833 -0.3601 22 6 7.6006 1.6090 -1.0102 23 6 6.2476 1.6340 -0.8890 24 1 -0.3634 -1.0277 -0.0005 25 1 -0.3633 0.5138 0.8901 26 1 -0.3634 0.5139 -0.8900 27 1 1.8932 -0.5139 -0.8900 28 1 1.8934 -0.5140 0.8900 29 1 1.8931 3.1914 1.2491 30 1 0.4400 2.1637 1.2493 31 1 1.6767 0.4147 2.4984 32 1 3.1301 1.4423 2.4985 33 1 1.6764 1.9559 3.3886 34 1 3.7390 3.4479 0.0760 35 1 5.8506 4.3300 1.1348 36 1 8.0481 5.3118 1.6814 37 1 10.4686 5.2819 1.4644 38 1 13.6975 2.6512 -0.7409 39 1 13.7988 4.4694 0.5931 40 1 10.2754 1.8302 -1.0688 41 1 8.0761 0.8450 -1.6072 42 1 5.6537 0.8858 -1.3931 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300009850684.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 21:46:54 Heat of formation + Delta-G solvation = -20.128356 kcal Electronic energy + Delta-G solvation = -28474.236724 eV Core-core repulsion = 24233.341708 eV Total energy + Delta-G solvation = -4240.895016 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 317.149 amu Computer time = 3.92 seconds Orbital eigenvalues (eV) -41.22620 -40.17035 -37.91177 -36.70496 -34.82399 -34.46210 -33.02640 -32.59650 -31.96811 -31.40697 -30.67759 -30.36845 -29.03370 -27.14251 -23.98479 -23.32978 -23.01014 -22.58816 -21.22293 -20.17266 -18.35996 -18.08659 -17.17300 -16.61764 -15.95472 -15.76403 -15.37327 -15.13987 -14.77167 -14.54837 -14.46244 -14.20945 -14.10244 -13.82436 -13.78851 -13.61448 -13.07427 -12.96081 -12.77668 -12.60999 -12.43517 -12.26432 -12.09223 -11.64191 -11.46068 -11.32727 -11.10985 -10.80564 -10.76465 -10.26519 -10.18508 -10.06714 -10.03524 -9.95964 -9.38483 -8.92781 -8.80356 -8.12009 -7.92276 -7.81642 -7.33906 -5.28662 -1.98203 -0.20571 0.25352 1.40442 2.20432 2.96053 3.16531 3.56821 3.81383 3.97074 4.15758 4.24177 4.52821 4.63121 4.85199 4.89879 5.07881 5.16613 5.20425 5.30251 5.40096 5.41092 5.52868 5.55440 5.62849 5.70537 5.83380 5.85684 5.88308 6.00383 6.03214 6.09770 6.18519 6.21541 6.23760 6.28217 6.33828 6.59980 6.66757 6.73890 6.74998 6.88314 7.02801 7.48836 7.50267 7.68106 8.36876 10.20100 10.59325 Molecular weight = 317.15amu Principal moments of inertia in cm(-1) A = 0.025704 B = 0.003018 C = 0.002946 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1089.073201 B = 9274.219683 C = 9500.989819 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.148 4.148 2 C -0.082 4.082 3 C -0.150 4.150 4 C -0.091 4.091 5 C -0.158 4.158 6 C 0.511 3.489 7 O -0.680 6.680 8 O -0.679 6.679 9 C 0.556 3.444 10 O -0.527 6.527 11 N -0.675 5.675 12 C 0.207 3.793 13 C -0.158 4.158 14 C -0.025 4.025 15 C -0.057 4.057 16 C -0.114 4.114 17 C 0.316 3.684 18 O -0.686 6.686 19 O -0.687 6.687 20 C -0.075 4.075 21 C -0.043 4.043 22 C -0.076 4.076 23 C -0.093 4.093 24 H 0.047 0.953 25 H 0.053 0.947 26 H 0.060 0.940 27 H 0.068 0.932 28 H 0.058 0.942 29 H 0.061 0.939 30 H 0.080 0.920 31 H 0.058 0.942 32 H 0.044 0.956 33 H 0.052 0.948 34 H 0.419 0.581 35 H 0.144 0.856 36 H 0.169 0.831 37 H 0.170 0.830 38 H 0.329 0.671 39 H 0.329 0.671 40 H 0.176 0.824 41 H 0.145 0.855 42 H 0.153 0.847 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.601 1.824 8.617 11.635 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 C -0.205 4.205 2 C -0.120 4.120 3 C -0.156 4.156 4 C -0.129 4.129 5 C -0.215 4.215 6 C 0.344 3.656 7 O -0.595 6.595 8 O -0.594 6.594 9 C 0.347 3.653 10 O -0.403 6.403 11 N -0.318 5.318 12 C 0.109 3.891 13 C -0.179 4.179 14 C -0.026 4.026 15 C -0.075 4.075 16 C -0.132 4.132 17 C 0.306 3.694 18 O -0.516 6.516 19 O -0.516 6.516 20 C -0.093 4.093 21 C -0.044 4.044 22 C -0.095 4.095 23 C -0.113 4.113 24 H 0.067 0.933 25 H 0.072 0.928 26 H 0.080 0.920 27 H 0.087 0.913 28 H 0.077 0.923 29 H 0.079 0.921 30 H 0.098 0.902 31 H 0.077 0.923 32 H 0.063 0.937 33 H 0.071 0.929 34 H 0.257 0.743 35 H 0.162 0.838 36 H 0.187 0.813 37 H 0.187 0.813 38 H 0.164 0.836 39 H 0.163 0.837 40 H 0.193 0.807 41 H 0.163 0.837 42 H 0.171 0.829 Dipole moment (debyes) X Y Z Total from point charges 6.247 1.218 8.371 10.515 hybrid contribution 2.311 0.265 0.072 2.327 sum 8.558 1.482 8.442 12.112 Atomic orbital electron populations 1.21782 0.95800 1.00541 1.02411 1.21105 0.95486 0.93369 1.02043 1.22422 0.89378 1.00635 1.03153 1.21293 1.02318 0.98065 0.91243 1.21969 1.00451 1.01165 0.97939 1.17693 0.80137 0.82749 0.85046 1.90702 1.67615 1.73103 1.28058 1.90676 1.47173 1.32129 1.89437 1.20841 0.90479 0.82043 0.71966 1.90597 1.70419 1.31207 1.48036 1.43874 1.04077 1.11484 1.72372 1.18033 0.84140 0.94684 0.92234 1.20824 0.91385 1.02651 1.03078 1.18026 0.93916 0.94381 0.96291 1.20963 0.88155 0.98872 0.99517 1.21028 0.92303 0.99760 1.00066 1.28226 0.39099 0.98871 1.03171 1.93508 1.22788 1.58068 1.77193 1.93511 1.23036 1.58221 1.76838 1.21729 0.89565 0.98747 0.99257 1.17599 0.87393 0.98090 1.01300 1.20889 0.92944 0.97150 0.98516 1.21238 0.94628 0.98846 0.96550 0.93343 0.92823 0.92046 0.91287 0.92335 0.92061 0.90165 0.92269 0.93650 0.92911 0.74319 0.83800 0.81329 0.81255 0.83621 0.83706 0.80715 0.83699 0.82906 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 56. 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 C -0.15 -2.78 9.31 37.16 0.35 -2.43 16 2 C -0.08 -1.68 3.84 -26.73 -0.10 -1.78 16 3 C -0.15 -3.26 0.36 -156.81 -0.06 -3.32 16 4 C -0.09 -1.67 3.83 -26.73 -0.10 -1.77 16 5 C -0.16 -2.33 9.31 37.16 0.35 -1.99 16 6 C 0.51 14.39 5.31 36.01 0.19 14.58 16 7 O -0.68 -21.85 17.70 -20.23 -0.36 -22.21 16 8 O -0.68 -20.69 16.88 -20.23 -0.34 -21.03 16 9 C 0.56 11.23 4.83 -10.99 -0.05 11.18 16 10 O -0.53 -11.14 13.65 5.55 0.08 -11.06 16 11 N -0.67 -11.36 5.12 -9.89 -0.05 -11.41 16 12 C 0.21 2.94 6.25 -83.76 -0.52 2.42 16 13 C -0.16 -1.66 9.69 -38.96 -0.38 -2.04 16 14 C -0.03 -0.24 5.74 -106.77 -0.61 -0.86 16 15 C -0.06 -0.41 9.73 -39.53 -0.38 -0.80 16 16 C -0.11 -1.02 9.65 -39.64 -0.38 -1.40 16 17 C 0.32 3.80 9.78 -38.67 -0.38 3.42 16 18 O -0.69 -12.35 17.19 -57.73 -0.99 -13.34 16 19 O -0.69 -12.13 17.20 -57.73 -0.99 -13.13 16 20 C -0.08 -0.80 9.49 -38.79 -0.37 -1.16 16 21 C -0.04 -0.45 5.74 -106.81 -0.61 -1.06 16 22 C -0.08 -0.85 9.74 -39.48 -0.38 -1.24 16 23 C -0.09 -1.34 8.55 -39.76 -0.34 -1.68 16 24 H 0.05 0.76 8.14 -51.93 -0.42 0.34 16 25 H 0.05 0.91 6.43 -51.93 -0.33 0.58 16 26 H 0.06 1.35 7.22 -51.93 -0.37 0.97 16 27 H 0.07 1.56 8.04 -51.93 -0.42 1.14 16 28 H 0.06 1.07 6.39 -51.93 -0.33 0.74 16 29 H 0.06 1.08 7.41 -51.93 -0.38 0.69 16 30 H 0.08 1.52 6.39 -51.93 -0.33 1.19 16 31 H 0.06 0.86 6.43 -51.93 -0.33 0.53 16 32 H 0.04 0.68 7.22 -51.93 -0.37 0.30 16 33 H 0.05 0.65 8.14 -51.92 -0.42 0.23 16 34 H 0.42 6.62 8.05 -40.82 -0.33 6.30 16 35 H 0.14 1.12 8.06 -52.49 -0.42 0.70 16 36 H 0.17 0.63 8.06 -52.49 -0.42 0.21 16 37 H 0.17 1.41 7.73 -52.48 -0.41 1.01 16 38 H 0.33 4.97 8.90 45.56 0.41 5.37 16 39 H 0.33 4.88 8.90 45.56 0.41 5.29 16 40 H 0.18 1.76 7.73 -52.48 -0.41 1.36 16 41 H 0.15 1.26 8.06 -52.49 -0.42 0.84 16 42 H 0.15 2.57 6.40 -52.48 -0.34 2.23 16 LS Contribution 352.60 15.07 5.31 5.31 Total: -1.00 -39.99 352.60 -6.80 -46.79 By element: Atomic # 1 Polarization: 35.66 SS G_CDS: -5.66 Total: 30.00 kcal Atomic # 6 Polarization: 13.87 SS G_CDS: -3.80 Total: 10.07 kcal Atomic # 7 Polarization: -11.36 SS G_CDS: -0.05 Total: -11.41 kcal Atomic # 8 Polarization: -78.16 SS G_CDS: -2.61 Total: -80.77 kcal Total LS contribution 5.31 Total: 5.31 kcal Total: -39.99 -6.80 -46.79 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. REAL300009850684.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 26.665 kcal (2) G-P(sol) polarization free energy of solvation -39.989 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -13.324 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.804 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.793 kcal (6) G-S(sol) free energy of system = (1) + (5) -20.128 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.92 seconds