Wall clock time and date at job start Mon Jan 13 2020 14:44:07 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 1.21285 * 1 3 3 C 1.50696 * 119.99652 * 2 1 4 4 C 1.53000 * 109.47349 * 0.02562 * 3 2 1 5 5 O 1.42660 * 109.46519 * 294.87120 * 4 3 2 6 Xx 1.42105 * 108.79277 * 239.78670 * 5 4 3 7 6 O 1.42004 * 126.47874 * 180.26042 * 6 5 4 8 7 C 1.57024 * 107.04627 * 0.37888 * 6 5 4 9 8 C 1.39053 * 132.98154 * 179.91183 * 8 6 5 10 9 C 1.38102 * 119.70996 * 179.67915 * 9 8 6 11 10 C 1.38356 * 120.06183 * 0.02562 * 10 9 8 12 11 C 1.38413 * 120.37760 * 359.95568 * 11 10 9 13 12 C 1.37933 * 120.07221 * 0.04526 * 12 11 10 14 13 N 1.34777 * 119.99970 * 180.02562 * 2 1 3 15 14 C 1.47155 * 120.98118 * 175.25873 * 14 2 1 16 15 C 1.53289 * 108.38559 * 230.51323 * 15 14 2 17 16 O 1.42969 * 109.22161 * 307.69757 * 16 15 14 18 17 C 1.42958 * 114.16660 * 62.58051 * 17 16 15 19 18 C 1.47149 * 120.98289 * 354.97676 * 14 2 1 20 19 C 1.50704 * 109.68201 * 9.76534 * 19 14 2 21 20 N 1.32106 * 126.53512 * 248.22259 * 20 19 14 22 21 N 1.28935 * 107.64460 * 179.87054 * 21 20 19 23 22 N 1.28790 * 108.89071 * 0.40067 * 22 21 20 24 23 N 1.28943 * 108.89302 * 359.74502 * 23 22 21 25 24 H 1.09004 * 109.47040 * 239.99924 * 3 2 1 26 25 H 1.09006 * 109.47189 * 120.00343 * 3 2 1 27 26 H 1.08993 * 109.50004 * 54.92588 * 4 3 2 28 27 H 0.96701 * 114.00007 * 0.13679 * 7 6 5 29 28 H 1.08000 * 120.14338 * 359.70190 * 9 8 6 30 29 H 1.08004 * 119.97164 * 179.97438 * 10 9 8 31 30 H 1.07997 * 119.81454 * 179.97438 * 11 10 9 32 31 H 1.07994 * 119.96191 * 179.97438 * 12 11 10 33 32 H 1.09000 * 109.67669 * 350.23668 * 15 14 2 34 33 H 1.08995 * 109.68160 * 110.78646 * 15 14 2 35 34 H 1.08999 * 109.51278 * 67.61907 * 16 15 14 36 35 H 1.08997 * 109.51429 * 187.77806 * 16 15 14 37 36 H 1.09000 * 109.51380 * 57.34589 * 18 17 16 38 37 H 1.09001 * 109.51488 * 177.44468 * 18 17 16 39 38 H 1.08998 * 109.68061 * 249.21233 * 19 14 2 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 1.2129 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9720 2.4680 0.0006 5 8 0.2326 2.4620 -1.2194 6 8 -0.1039 4.0839 -3.1407 7 6 1.4353 4.5359 -1.0054 8 6 1.9999 5.7982 -1.1516 9 6 2.8432 6.2883 -0.1739 10 6 3.1242 5.5249 0.9453 11 6 2.5636 4.2682 1.0942 12 6 1.7200 3.7683 0.1242 13 7 1.8867 -1.1672 -0.0005 14 6 3.3543 -1.1945 -0.1048 15 6 3.7417 -2.1735 -1.2190 16 8 3.0982 -3.4289 -0.9872 17 6 1.6702 -3.3696 -1.0206 18 6 1.1771 -2.4516 0.1094 19 6 -0.3064 -2.2254 -0.0292 20 7 -1.2158 -2.3702 0.9180 21 7 -2.3631 -2.0810 0.4057 22 7 -2.1999 -1.7686 -0.8330 23 7 -0.9460 -1.8500 -1.1224 24 1 2.5929 1.3629 -0.8900 25 1 2.5930 1.3629 0.8900 26 1 0.2872 2.3607 0.8417 27 1 -0.6882 3.4220 -3.5354 28 1 1.7797 6.3928 -2.0258 29 1 3.2844 7.2680 -0.2833 30 1 3.7845 5.9120 1.7073 31 1 2.7878 3.6780 1.9704 32 1 3.7237 -0.1980 -0.3469 33 1 3.7834 -1.5260 0.8407 34 1 3.4237 -1.7736 -2.1818 35 1 4.8227 -2.3134 -1.2211 36 1 1.3447 -2.9742 -1.9827 37 1 1.2609 -4.3702 -0.8810 38 1 1.3908 -2.9075 1.0761 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 REAL300019849706.mol2 39 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 14:44:07 Heat of formation + Delta-G solvation = 161.818962 kcal Electronic energy + Delta-G solvation = -29234.750912 eV Core-core repulsion = 24930.498131 eV Total energy + Delta-G solvation = -4304.252780 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 317.131 amu Computer time = 11.19 seconds Orbital eigenvalues (eV) -40.80442 -40.16158 -39.52380 -37.88300 -35.66428 -34.26200 -32.21673 -31.88039 -31.73403 -30.85611 -30.07635 -29.77181 -28.50697 -26.94526 -24.70342 -23.80028 -22.78012 -21.91541 -21.06419 -20.11010 -19.81668 -18.26393 -17.33926 -16.57306 -16.19002 -16.04819 -15.48778 -15.29007 -15.24179 -14.96630 -14.74378 -14.35167 -14.26026 -14.02704 -13.71533 -13.40173 -13.18548 -13.15220 -12.93876 -12.72510 -12.47019 -11.90017 -11.76397 -11.47034 -11.26697 -11.08005 -10.53123 -10.30054 -10.03381 -9.86485 -9.81717 -9.71013 -9.39751 -9.19489 -8.64462 -8.45817 -8.06211 -7.88443 -7.76339 -6.88964 -5.43483 -1.88601 0.38021 0.43038 2.82038 3.24492 3.35010 3.82585 3.96274 4.03692 4.21288 4.40716 4.42908 4.70141 4.79355 4.91063 4.95255 5.04349 5.05951 5.12533 5.15121 5.23411 5.28969 5.37513 5.42005 5.56061 5.59518 5.63024 5.64290 5.77803 5.83587 5.85016 5.87149 5.91441 6.15877 6.36300 6.45160 6.96415 7.34704 7.55253 7.84904 7.95740 8.50014 8.52445 8.94534 9.08982 11.81840 Molecular weight = 317.13amu Principal moments of inertia in cm(-1) A = 0.014492 B = 0.004695 C = 0.004064 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1931.664202 B = 5962.325795 C = 6888.429103 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.462 6.462 2 C 0.505 3.495 3 C -0.153 4.153 4 C 0.124 3.876 5 O -0.334 6.334 6 O -0.593 6.593 7 C 0.224 3.776 8 C -0.124 4.124 9 C -0.086 4.086 10 C -0.109 4.109 11 C -0.095 4.095 12 C -0.072 4.072 13 N -0.619 5.619 14 C 0.078 3.922 15 C 0.047 3.953 16 O -0.384 6.384 17 C 0.062 3.938 18 C 0.234 3.766 19 C 0.075 3.925 20 N -0.390 5.390 21 N -0.203 5.203 22 N -0.193 5.193 23 N -0.362 5.362 24 H 0.094 0.906 25 H 0.092 0.908 26 H 0.103 0.897 27 H 0.352 0.648 28 H 0.161 0.839 29 H 0.156 0.844 30 H 0.148 0.852 31 H 0.157 0.843 32 H 0.087 0.913 33 H 0.072 0.928 34 H 0.055 0.945 35 H 0.100 0.900 36 H 0.068 0.932 37 H 0.102 0.898 38 H 0.082 0.918 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 21.446 15.471 3.178 26.635 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 O -0.330 6.330 2 C 0.291 3.709 3 C -0.193 4.193 4 C 0.060 3.940 5 O -0.272 6.272 6 O -0.424 6.424 7 C 0.206 3.794 8 C -0.142 4.142 9 C -0.104 4.104 10 C -0.126 4.126 11 C -0.113 4.113 12 C -0.073 4.073 13 N -0.358 5.358 14 C -0.046 4.046 15 C -0.031 4.031 16 O -0.302 6.302 17 C -0.016 4.016 18 C 0.128 3.872 19 C -0.206 4.206 20 N -0.256 5.256 21 N -0.194 5.194 22 N -0.185 5.185 23 N -0.228 5.228 24 H 0.112 0.888 25 H 0.110 0.890 26 H 0.120 0.880 27 H 0.189 0.811 28 H 0.178 0.822 29 H 0.174 0.826 30 H 0.166 0.834 31 H 0.175 0.825 32 H 0.105 0.895 33 H 0.091 0.909 34 H 0.073 0.927 35 H 0.118 0.882 36 H 0.086 0.914 37 H 0.120 0.880 38 H 0.100 0.900 Dipole moment (debyes) X Y Z Total from point charges 19.997 15.893 3.199 25.743 hybrid contribution 0.243 -0.327 -0.483 0.632 sum 20.240 15.565 2.716 25.677 Atomic orbital electron populations 1.90979 1.12843 1.85230 1.43963 1.20225 0.88483 0.84319 0.77916 1.22315 0.99362 0.93843 1.03825 1.20173 0.92549 0.87223 0.94009 1.95055 1.60748 1.42031 1.29405 1.93443 1.70271 1.37594 1.41118 1.31347 0.82590 0.90520 0.74908 1.21617 0.96915 0.93572 1.02052 1.21187 0.96849 1.00693 0.91684 1.21425 0.99473 0.93508 0.98243 1.21125 0.95370 0.96447 0.98394 1.22981 0.97896 0.95482 0.90962 1.48164 1.05773 1.06113 1.75742 1.22331 0.81493 1.00863 0.99933 1.22919 0.97792 0.85148 0.97231 1.87902 1.19688 1.29793 1.92853 1.23074 0.79219 1.00580 0.98742 1.19473 0.86637 0.82676 0.98397 1.24148 0.94929 1.10359 0.91180 1.74472 0.96895 1.24148 1.30122 1.77810 1.17945 1.19340 1.04355 1.77817 1.10039 1.20755 1.09854 1.74461 1.00571 1.19867 1.27900 0.88817 0.88977 0.87997 0.81146 0.82162 0.82607 0.83420 0.82528 0.89502 0.90938 0.92672 0.88162 0.91405 0.87980 0.90025 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 155. 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 -0.46 -13.18 11.21 -8.80 -0.10 -13.28 16 2 C 0.51 10.99 7.51 -10.99 -0.08 10.90 16 3 C -0.15 -2.34 3.84 -27.89 -0.11 -2.45 16 4 C 0.12 2.10 3.12 -27.97 -0.09 2.01 16 5 O -0.33 -7.55 13.93 -63.50 -0.88 -8.43 16 6 O -0.59 -12.13 18.54 -56.57 -1.05 -13.18 16 7 C 0.22 2.86 10.28 -38.81 -0.40 2.47 16 8 C -0.12 -1.01 10.09 -39.33 -0.40 -1.41 16 9 C -0.09 -0.41 10.04 -39.59 -0.40 -0.81 16 10 C -0.11 -0.49 10.04 -39.47 -0.40 -0.88 16 11 C -0.10 -0.65 10.04 -39.63 -0.40 -1.05 16 12 C -0.07 -0.83 5.56 -104.35 -0.58 -1.41 16 13 N -0.62 -12.10 3.01 -165.81 -0.50 -12.60 16 14 C 0.08 1.02 6.52 -3.53 -0.02 1.00 16 15 C 0.05 0.62 6.98 37.31 0.26 0.88 16 16 O -0.38 -6.42 10.74 -35.23 -0.38 -6.80 16 17 C 0.06 1.23 6.28 37.53 0.24 1.47 16 18 C 0.23 5.33 3.64 -68.36 -0.25 5.08 16 19 C 0.08 2.22 4.44 -156.72 -0.70 1.52 16 20 N -0.39 -12.71 12.40 32.44 0.40 -12.30 16 21 N -0.20 -7.04 13.47 60.35 0.81 -6.22 16 22 N -0.19 -6.71 13.45 60.35 0.81 -5.90 16 23 N -0.36 -11.74 10.67 32.44 0.35 -11.40 16 24 H 0.09 1.30 7.46 -51.93 -0.39 0.92 16 25 H 0.09 1.01 8.14 -51.93 -0.42 0.59 16 26 H 0.10 1.89 7.95 -51.93 -0.41 1.48 16 27 H 0.35 6.72 9.30 45.56 0.42 7.14 16 28 H 0.16 1.12 8.06 -52.49 -0.42 0.69 16 29 H 0.16 0.22 8.06 -52.48 -0.42 -0.21 16 30 H 0.15 0.20 8.06 -52.49 -0.42 -0.22 16 31 H 0.16 0.72 8.06 -52.49 -0.42 0.30 16 32 H 0.09 0.88 6.07 -51.93 -0.32 0.56 16 33 H 0.07 0.83 8.14 -51.93 -0.42 0.41 16 34 H 0.05 0.76 8.14 -51.93 -0.42 0.34 16 35 H 0.10 0.94 8.14 -51.93 -0.42 0.52 16 36 H 0.07 1.48 8.00 -51.93 -0.42 1.06 16 37 H 0.10 1.96 8.14 -51.93 -0.42 1.54 16 38 H 0.08 1.80 8.14 -51.93 -0.42 1.38 16 LS Contribution 325.67 15.07 4.91 4.91 Total: -1.00 -47.12 325.67 -4.28 -51.40 By element: Atomic # 1 Polarization: 21.83 SS G_CDS: -5.34 Total: 16.49 kcal Atomic # 6 Polarization: 20.63 SS G_CDS: -3.32 Total: 17.32 kcal Atomic # 7 Polarization: -50.30 SS G_CDS: 1.87 Total: -48.43 kcal Atomic # 8 Polarization: -39.29 SS G_CDS: -2.41 Total: -41.70 kcal Total LS contribution 4.91 Total: 4.91 kcal Total: -47.12 -4.28 -51.40 kcal The number of atoms in the molecule is 38 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. REAL300019849706.mol2 39 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 213.222 kcal (2) G-P(sol) polarization free energy of solvation -47.122 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 166.100 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.281 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.403 kcal (6) G-S(sol) free energy of system = (1) + (5) 161.819 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.19 seconds