Wall clock time and date at job start Mon Jan 13 2020 22:13:45 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 1.21921 * 1 3 3 O 1.21924 * 120.00051 * 2 1 4 4 C 1.50697 * 120.00192 * 180.02562 * 2 1 3 5 5 N 1.46504 * 109.47143 * 359.97438 * 4 2 1 6 6 C 1.35434 * 119.47179 * 90.00045 * 5 4 2 7 7 C 1.35754 * 121.23007 * 179.72362 * 6 5 4 8 8 C 1.39471 * 120.13103 * 0.27877 * 7 6 5 9 9 C 1.39335 * 118.95757 * 359.97438 * 8 7 6 10 10 C 1.47087 * 120.58075 * 180.02562 * 9 8 7 11 11 O 1.21647 * 120.00281 * 314.61602 * 10 9 8 12 12 N 1.34779 * 119.99658 * 134.61356 * 10 9 8 13 13 C 1.46925 * 120.63025 * 4.90146 * 12 10 9 14 14 C 1.52765 * 109.00529 * 233.58377 * 13 12 10 15 15 C 1.53042 * 109.37989 * 305.58083 * 14 13 12 16 16 C 1.53042 * 109.53328 * 61.24490 * 15 14 13 17 17 C 1.53002 * 109.49783 * 178.68016 * 16 15 14 18 Xx 1.56992 * 109.47406 * 184.83790 * 17 16 15 19 18 O 1.42002 * 120.00114 * 359.97438 * 18 17 16 20 19 O 1.42005 * 120.00177 * 180.02562 * 18 17 16 21 20 C 1.46918 * 120.62890 * 185.17460 * 12 10 9 22 21 C 1.34650 * 119.47100 * 270.23951 * 5 4 2 23 22 O 1.21889 * 120.10666 * 0.02562 * 22 5 4 24 23 H 1.09005 * 109.47359 * 239.99804 * 4 2 1 25 24 H 1.09000 * 109.47129 * 119.99757 * 4 2 1 26 25 H 1.08006 * 119.38308 * 0.02562 * 6 5 4 27 26 H 1.08003 * 119.93056 * 180.25757 * 7 6 5 28 27 H 1.08000 * 120.51454 * 180.02562 * 8 7 6 29 28 H 1.09001 * 109.58794 * 353.41289 * 13 12 10 30 29 H 1.09000 * 109.59161 * 113.84026 * 13 12 10 31 30 H 1.09002 * 109.56121 * 185.55075 * 14 13 12 32 31 H 1.08992 * 109.36406 * 65.49487 * 14 13 12 33 32 H 1.08998 * 109.46217 * 301.22389 * 15 14 13 34 33 H 1.09001 * 109.44863 * 181.25072 * 15 14 13 35 34 H 1.09006 * 109.49886 * 58.58534 * 16 15 14 36 35 H 1.09005 * 109.47208 * 304.84155 * 17 16 15 37 36 H 1.09000 * 109.47163 * 64.83664 * 17 16 15 38 37 H 0.96702 * 114.00131 * 179.97438 * 19 18 17 39 38 H 0.96703 * 114.00082 * 179.97438 * 20 18 17 40 39 H 1.09005 * 109.58966 * 246.15770 * 21 12 10 41 40 H 1.09002 * 109.58990 * 6.58304 * 21 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 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 7 1.0208 -2.4186 -0.0005 6 6 0.5873 -2.9249 -1.1795 7 6 -0.2901 -3.9599 -1.2210 8 6 -0.7684 -4.5202 -0.0368 9 6 -0.3309 -4.0011 1.1800 10 6 -0.8118 -4.5652 2.4504 11 8 -1.9955 -4.8014 2.6018 12 7 0.0590 -4.8205 3.4469 13 6 1.4732 -4.4424 3.3204 14 6 2.3421 -5.6702 3.5872 15 6 1.9706 -6.2699 4.9453 16 6 0.5045 -6.7083 4.9273 17 6 0.1430 -7.3376 6.2742 18 8 -2.0826 -7.7704 5.0213 19 8 -1.8872 -8.5327 7.3515 20 6 -0.3865 -5.4874 4.6779 21 6 0.5870 -2.9192 1.1718 22 8 0.9848 -2.4472 2.2229 23 1 2.5995 -1.3632 0.8894 24 1 2.5994 -1.3624 -0.8906 25 1 0.9503 -2.5003 -2.1039 26 1 -0.6187 -4.3499 -2.1731 27 1 -1.4663 -5.3440 -0.0626 28 1 1.6640 -4.0735 2.3126 29 1 1.7103 -3.6655 4.0471 30 1 3.3927 -5.3795 3.5929 31 1 2.1731 -6.4096 2.8045 32 1 2.1165 -5.5220 5.7247 33 1 2.6052 -7.1329 5.1468 34 1 0.3527 -7.4381 4.1319 35 1 0.8348 -8.1513 6.4925 36 1 0.2111 -6.5830 7.0578 37 1 -2.9719 -8.1456 5.0798 38 1 -2.7929 -8.8446 7.2187 39 1 -0.3042 -4.7974 5.5177 40 1 -1.4223 -5.8077 4.5656 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850761.mol2 41 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 22:13:45 Heat of formation + Delta-G solvation = -53.691096 kcal Electronic energy + Delta-G solvation = -29048.275175 eV Core-core repulsion = 24678.268948 eV Total energy + Delta-G solvation = -4370.006228 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 310.144 amu Computer time = 1.87 seconds Orbital eigenvalues (eV) -41.38471 -39.83139 -37.80080 -37.18427 -36.70557 -34.12508 -33.63341 -32.46880 -32.13902 -31.60079 -31.09056 -29.89135 -27.49794 -27.07905 -25.92410 -23.95900 -22.51997 -22.42489 -21.06574 -19.57713 -18.42983 -17.90025 -16.98471 -16.50143 -16.14948 -15.86946 -15.58243 -15.12934 -14.89498 -14.72464 -14.34040 -14.23525 -14.01981 -13.81491 -13.78840 -13.64983 -13.55116 -13.28198 -12.92535 -12.80848 -12.55254 -12.28161 -11.98008 -11.85590 -11.63507 -11.39270 -11.18226 -11.16547 -10.61416 -10.08491 -9.81141 -9.70253 -9.61700 -9.38612 -8.68795 -8.53985 -7.95197 -7.83920 -7.80394 -7.21392 -5.07662 -1.52066 0.87173 2.16611 2.90670 2.94131 3.14770 3.50369 3.72590 3.81896 4.04503 4.09076 4.32806 4.53550 4.68034 4.80050 4.88468 4.89383 5.00075 5.05206 5.11826 5.25591 5.32433 5.41710 5.44085 5.49650 5.61680 5.84643 5.90301 5.98399 6.08335 6.15629 6.17748 6.19659 6.32794 6.37614 6.64169 6.79012 7.44347 7.55168 7.74785 7.93109 8.38383 8.44486 10.21896 10.56433 Molecular weight = 310.14amu Principal moments of inertia in cm(-1) A = 0.021285 B = 0.004167 C = 0.003894 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1315.187166 B = 6717.591520 C = 7188.711413 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.676 6.676 2 C 0.488 3.512 3 O -0.685 6.685 4 C 0.011 3.989 5 N -0.449 5.449 6 C 0.190 3.810 7 C -0.264 4.264 8 C 0.053 3.947 9 C -0.291 4.291 10 C 0.597 3.403 11 O -0.536 6.536 12 N -0.601 5.601 13 C 0.105 3.895 14 C -0.136 4.136 15 C -0.099 4.099 16 C -0.161 4.161 17 C 0.382 3.618 18 O -0.681 6.681 19 O -0.750 6.750 20 C 0.110 3.890 21 C 0.529 3.471 22 O -0.539 6.539 23 H 0.103 0.897 24 H 0.093 0.907 25 H 0.161 0.839 26 H 0.148 0.852 27 H 0.137 0.863 28 H 0.109 0.891 29 H 0.076 0.924 30 H 0.088 0.912 31 H 0.071 0.929 32 H 0.082 0.918 33 H 0.080 0.920 34 H 0.124 0.876 35 H 0.139 0.861 36 H 0.139 0.861 37 H 0.330 0.670 38 H 0.324 0.676 39 H 0.067 0.933 40 H 0.129 0.871 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.380 -18.650 3.858 20.807 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 -0.590 6.590 2 C 0.321 3.679 3 O -0.600 6.600 4 C -0.113 4.113 5 N -0.152 5.152 6 C 0.055 3.945 7 C -0.287 4.287 8 C 0.029 3.971 9 C -0.298 4.298 10 C 0.387 3.613 11 O -0.414 6.414 12 N -0.333 5.333 13 C -0.017 4.017 14 C -0.174 4.174 15 C -0.137 4.137 16 C -0.180 4.180 17 C 0.338 3.662 18 O -0.512 6.512 19 O -0.580 6.580 20 C -0.013 4.013 21 C 0.332 3.668 22 O -0.423 6.423 23 H 0.121 0.879 24 H 0.111 0.889 25 H 0.179 0.821 26 H 0.166 0.834 27 H 0.155 0.845 28 H 0.126 0.874 29 H 0.094 0.906 30 H 0.107 0.893 31 H 0.090 0.910 32 H 0.101 0.899 33 H 0.099 0.901 34 H 0.142 0.858 35 H 0.157 0.843 36 H 0.157 0.843 37 H 0.165 0.835 38 H 0.158 0.842 39 H 0.085 0.915 40 H 0.147 0.853 Dipole moment (debyes) X Y Z Total from point charges 9.282 -17.449 4.712 20.318 hybrid contribution -1.411 -0.853 -0.183 1.659 sum 7.871 -18.302 4.529 20.431 Atomic orbital electron populations 1.90718 1.17272 1.89733 1.61265 1.18245 0.86731 0.85670 0.77211 1.90709 1.73939 1.32614 1.62748 1.23753 0.93304 0.90066 1.04132 1.45300 1.35890 1.27714 1.06299 1.22179 0.91458 0.90753 0.90098 1.20426 1.06229 1.02808 0.99203 1.21692 0.90433 0.94424 0.90542 1.20627 1.09632 1.04872 0.94681 1.17481 0.85024 0.76473 0.82367 1.90793 1.15778 1.53410 1.81394 1.47746 1.09692 1.59392 1.16497 1.22320 0.78906 0.94364 1.06122 1.22035 1.00901 0.99172 0.95336 1.21671 0.89296 1.01720 1.00999 1.22850 0.96390 1.00941 0.97779 1.31763 0.39768 0.95538 0.99116 1.93394 1.32713 1.81838 1.43213 1.93415 1.31434 1.85255 1.47943 1.21794 1.01557 0.90659 0.87278 1.16609 0.82548 0.84520 0.83172 1.90902 1.59909 1.62439 1.29063 0.87885 0.88903 0.82124 0.83405 0.84543 0.87354 0.90554 0.89313 0.91003 0.89915 0.90118 0.85830 0.84287 0.84289 0.83501 0.84174 0.91458 0.85282 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 19. 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 -23.28 17.33 -20.23 -0.35 -23.63 16 2 C 0.49 15.15 8.12 36.00 0.29 15.45 16 3 O -0.68 -23.50 18.00 -20.23 -0.36 -23.87 16 4 C 0.01 0.24 5.87 -5.19 -0.03 0.21 16 5 N -0.45 -9.09 2.06 -120.63 -0.25 -9.34 16 6 C 0.19 3.01 10.25 -16.85 -0.17 2.83 16 7 C -0.26 -3.59 9.99 -40.01 -0.40 -3.99 16 8 C 0.05 0.82 9.81 -38.71 -0.38 0.44 16 9 C -0.29 -5.54 5.24 -104.51 -0.55 -6.09 16 10 C 0.60 11.66 7.08 -12.67 -0.09 11.57 16 11 O -0.54 -12.05 16.43 5.24 0.09 -11.96 16 12 N -0.60 -9.35 2.97 -174.42 -0.52 -9.87 16 13 C 0.11 1.40 4.37 -3.93 -0.02 1.39 16 14 C -0.14 -1.07 6.06 -26.83 -0.16 -1.24 16 15 C -0.10 -0.46 5.17 -26.69 -0.14 -0.60 16 16 C -0.16 -1.19 2.05 -90.50 -0.19 -1.38 16 17 C 0.38 2.11 9.01 37.16 0.33 2.44 16 18 O -0.68 -11.53 14.58 -57.73 -0.84 -12.37 16 19 O -0.75 -12.97 17.78 -57.73 -1.03 -14.00 16 20 C 0.11 1.40 5.52 -3.72 -0.02 1.38 16 21 C 0.53 11.26 5.90 -14.92 -0.09 11.17 16 22 O -0.54 -12.55 12.29 5.02 0.06 -12.49 16 23 H 0.10 2.26 7.39 -51.93 -0.38 1.88 16 24 H 0.09 1.69 8.00 -51.93 -0.42 1.27 16 25 H 0.16 2.00 8.02 -52.48 -0.42 1.58 16 26 H 0.15 1.43 8.06 -52.48 -0.42 1.00 16 27 H 0.14 1.84 8.06 -52.49 -0.42 1.41 16 28 H 0.11 1.72 3.83 -52.38 -0.20 1.52 16 29 H 0.08 1.08 7.80 -51.93 -0.41 0.68 16 30 H 0.09 0.56 8.14 -51.93 -0.42 0.14 16 31 H 0.07 0.58 8.14 -51.93 -0.42 0.15 16 32 H 0.08 0.29 8.14 -51.93 -0.42 -0.13 16 33 H 0.08 0.13 8.14 -51.93 -0.42 -0.29 16 34 H 0.12 1.12 8.04 -51.93 -0.42 0.70 16 35 H 0.14 0.14 8.14 -51.93 -0.42 -0.28 16 36 H 0.14 0.31 8.14 -51.93 -0.42 -0.12 16 37 H 0.33 5.20 8.90 45.56 0.41 5.61 16 38 H 0.32 5.10 8.90 45.56 0.41 5.51 16 39 H 0.07 0.75 8.14 -51.93 -0.42 0.33 16 40 H 0.13 2.17 4.83 -51.93 -0.25 1.92 16 LS Contribution 334.70 15.07 5.04 5.04 Total: -1.00 -50.77 334.70 -5.25 -56.02 By element: Atomic # 1 Polarization: 28.36 SS G_CDS: -5.49 Total: 22.87 kcal Atomic # 6 Polarization: 35.19 SS G_CDS: -1.60 Total: 33.59 kcal Atomic # 7 Polarization: -18.45 SS G_CDS: -0.77 Total: -19.21 kcal Atomic # 8 Polarization: -95.88 SS G_CDS: -2.44 Total: -98.31 kcal Total LS contribution 5.04 Total: 5.04 kcal Total: -50.77 -5.25 -56.02 kcal The number of atoms in the molecule is 40 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. REAL300009850761.mol2 41 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 2.331 kcal (2) G-P(sol) polarization free energy of solvation -50.773 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -48.442 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.249 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -56.022 kcal (6) G-S(sol) free energy of system = (1) + (5) -53.691 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.88 seconds