Wall clock time and date at job start Fri Jan 17 2020 00:19:40 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= 0 * 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 1.21926 * 1 3 3 O 1.21925 * 119.99297 * 2 1 4 4 C 1.50695 * 120.00351 * 180.02562 * 2 1 3 5 5 C 1.52998 * 109.47412 * 89.99406 * 4 2 1 6 6 C 1.53000 * 109.47289 * 175.00236 * 5 4 2 7 7 C 1.53028 * 109.63878 * 293.94403 * 6 5 4 8 8 C 1.50068 * 110.14332 * 190.87843 * 7 6 5 9 9 C 1.29440 * 124.08015 * 17.13513 * 8 7 6 10 10 C 1.50172 * 124.14460 * 359.75709 * 9 8 7 11 11 C 1.53025 * 110.09423 * 16.71580 * 10 9 8 12 12 N 1.46900 * 109.46727 * 329.99393 * 4 2 1 13 13 H 1.00903 * 109.47185 * 55.00600 * 12 4 2 14 14 H 1.00908 * 109.46946 * 175.00178 * 12 4 2 15 15 C 1.46901 * 109.47131 * 294.99908 * 12 4 2 16 16 C 1.50708 * 109.46968 * 180.02562 * 15 12 4 17 17 C 1.38365 * 119.87923 * 269.72953 * 16 15 12 18 18 C 1.37971 * 120.12187 * 179.76852 * 17 16 15 19 19 C 1.39391 * 119.87695 * 0.52292 * 18 17 16 20 Xx 1.56997 * 120.12330 * 179.70103 * 19 18 17 21 20 O 1.42007 * 120.00170 * 180.02562 * 20 19 18 22 21 O 1.42001 * 120.00013 * 0.02922 * 20 19 18 23 22 C 1.39392 * 119.75601 * 359.73075 * 19 18 17 24 23 C 1.37973 * 119.87699 * 359.97438 * 23 19 18 25 24 H 1.08993 * 109.47220 * 209.99808 * 4 2 1 26 25 H 1.09003 * 109.47047 * 54.99977 * 5 4 2 27 26 H 1.09002 * 109.46974 * 295.00044 * 5 4 2 28 27 H 1.09000 * 109.81291 * 54.47139 * 6 5 4 29 28 H 1.09000 * 109.35968 * 311.08573 * 7 6 5 30 29 H 1.09006 * 109.35537 * 70.81040 * 7 6 5 31 30 H 1.08006 * 117.95951 * 197.15282 * 8 7 6 32 31 H 1.07996 * 117.96863 * 179.50693 * 9 8 7 33 32 H 1.08999 * 109.20532 * 256.63607 * 10 9 8 34 33 H 1.08991 * 109.55695 * 137.02016 * 10 9 8 35 34 H 1.09002 * 109.64203 * 191.09563 * 11 10 9 36 35 H 1.09002 * 109.64069 * 70.67946 * 11 10 9 37 36 H 1.08993 * 109.47325 * 299.99809 * 15 12 4 38 37 H 1.09002 * 109.46923 * 60.00546 * 15 12 4 39 38 H 1.08005 * 119.94010 * 0.02562 * 17 16 15 40 39 H 1.07996 * 120.06414 * 180.23614 * 18 17 16 41 40 H 0.96695 * 114.00043 * 180.02562 * 21 20 19 42 41 H 0.96699 * 113.99784 * 179.97438 * 22 20 19 43 42 H 1.07998 * 120.06036 * 180.02562 * 23 19 18 44 43 H 1.08005 * 119.93917 * 180.02562 * 24 23 19 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 1.0560 0.0000 4 6 1.9728 -1.3050 -0.0006 5 6 2.2277 -1.7462 -1.4432 6 6 3.0991 -3.0038 -1.4456 7 6 4.4886 -2.6678 -0.8998 8 6 5.4289 -3.8125 -1.1399 9 6 5.2075 -4.7680 -1.9846 10 6 3.9771 -4.8690 -2.8395 11 6 3.2538 -3.5211 -2.8813 12 7 1.1790 -2.3291 0.6916 13 1 0.2661 -2.3914 0.2662 14 1 1.6450 -3.2212 0.6200 15 6 1.0357 -1.9636 2.1072 16 6 0.2218 -3.0145 2.8174 17 6 -1.1542 -2.8885 2.8896 18 6 -1.9046 -3.8501 3.5344 19 6 -1.2731 -4.9444 4.1232 20 8 -1.4747 -7.1519 5.4639 21 8 -3.5336 -5.9145 4.9356 22 6 0.1139 -5.0635 4.0520 23 6 0.8539 -4.0992 3.3994 24 1 2.9252 -1.1749 0.5132 25 1 2.7394 -0.9486 -1.9820 26 1 1.2769 -1.9620 -1.9306 27 1 2.6384 -3.7736 -0.8264 28 1 4.8681 -1.7774 -1.4010 29 1 4.4198 -2.4779 0.1714 30 1 6.3473 -3.8411 -0.5722 31 1 5.9565 -5.5397 -2.0841 32 1 3.3109 -5.6237 -2.4215 33 1 4.2588 -5.1594 -3.8516 34 1 2.2700 -3.6471 -3.3335 35 1 3.8375 -2.8101 -3.4661 36 1 2.0218 -1.8963 2.5667 37 1 0.5322 -0.9999 2.1845 38 1 -1.6421 -2.0380 2.4368 39 1 -2.9789 -3.7528 3.5869 40 1 -2.0786 -7.7713 5.8960 41 1 -3.9682 -6.6357 5.4110 42 1 0.6082 -5.9096 4.5061 43 1 1.9286 -4.1907 3.3432 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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=0 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 REAL300018493437.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:19:40 Heat of formation + Delta-G solvation = 86.577873 kcal Electronic energy + Delta-G solvation = -25496.688997 eV Core-core repulsion = 21666.362225 eV Total energy + Delta-G solvation = -3830.326772 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 292.173 amu Computer time = 0.94 seconds Orbital eigenvalues (eV) -42.99493 -41.18974 -39.76731 -38.52469 -35.16800 -34.61226 -33.39310 -33.31029 -33.07184 -32.60880 -32.11337 -30.07404 -27.60653 -26.19390 -24.92235 -24.27252 -23.34775 -22.36395 -21.29530 -19.89373 -19.48302 -18.94344 -17.90540 -17.46433 -17.29082 -17.18020 -16.85313 -16.17834 -15.89036 -15.71505 -15.67318 -15.45941 -15.15590 -15.05227 -14.98788 -14.91119 -14.54654 -14.28624 -14.23512 -14.05096 -13.73366 -13.44240 -13.26853 -13.23675 -12.83206 -12.15677 -11.75442 -11.47600 -11.45218 -11.30803 -11.26528 -11.23755 -10.23291 -10.07963 -9.97655 -9.80373 -9.55371 -6.41032 -3.27514 -1.33552 -0.94681 0.40431 1.07047 1.36573 1.88836 2.25015 2.36729 2.51866 2.70487 2.73640 2.82084 2.89503 2.95057 3.19391 3.24689 3.32667 3.40184 3.57193 3.63035 3.70020 3.76887 3.83895 3.86184 3.89497 3.94487 4.02993 4.05359 4.08522 4.11964 4.22066 4.33422 4.35496 4.40658 4.43440 4.58847 4.62312 4.70059 4.75700 4.91825 4.99445 5.41874 5.72681 6.34909 6.53587 8.20082 8.44155 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.668 6.668 2 C 0.491 3.509 3 O -0.634 6.634 4 C -0.053 4.053 5 C -0.122 4.122 6 C -0.097 4.097 7 C -0.092 4.092 8 C -0.161 4.161 9 C -0.153 4.153 10 C -0.094 4.094 11 C -0.116 4.116 12 N -0.486 5.486 13 H 0.429 0.571 14 H 0.407 0.593 15 C 0.047 3.953 16 C -0.143 4.143 17 C -0.044 4.044 18 C -0.106 4.106 19 C 0.328 3.672 20 O -0.654 6.654 21 O -0.646 6.646 22 C -0.109 4.109 23 C -0.056 4.056 24 H 0.134 0.866 25 H 0.110 0.890 26 H 0.087 0.913 27 H 0.062 0.938 28 H 0.086 0.914 29 H 0.069 0.931 30 H 0.105 0.895 31 H 0.104 0.896 32 H 0.073 0.927 33 H 0.077 0.923 34 H 0.071 0.929 35 H 0.073 0.927 36 H 0.139 0.861 37 H 0.154 0.846 38 H 0.179 0.821 39 H 0.180 0.820 40 H 0.341 0.659 41 H 0.342 0.658 42 H 0.178 0.822 43 H 0.170 0.830 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.130 -8.119 -0.198 9.606 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 -0.584 6.584 2 C 0.321 3.679 3 O -0.543 6.543 4 C -0.158 4.158 5 C -0.160 4.160 6 C -0.116 4.116 7 C -0.129 4.129 8 C -0.179 4.179 9 C -0.171 4.171 10 C -0.131 4.131 11 C -0.154 4.154 12 N 0.021 4.979 13 H 0.264 0.736 14 H 0.239 0.761 15 C -0.076 4.076 16 C -0.143 4.143 17 C -0.062 4.062 18 C -0.124 4.124 19 C 0.315 3.685 20 O -0.484 6.484 21 O -0.476 6.476 22 C -0.127 4.127 23 C -0.074 4.074 24 H 0.151 0.849 25 H 0.128 0.872 26 H 0.105 0.895 27 H 0.080 0.920 28 H 0.104 0.896 29 H 0.087 0.913 30 H 0.123 0.877 31 H 0.122 0.878 32 H 0.092 0.908 33 H 0.095 0.905 34 H 0.090 0.910 35 H 0.092 0.908 36 H 0.157 0.843 37 H 0.172 0.828 38 H 0.196 0.804 39 H 0.197 0.803 40 H 0.177 0.823 41 H 0.178 0.822 42 H 0.195 0.805 43 H 0.187 0.813 Dipole moment (debyes) X Y Z Total from point charges 5.860 -6.392 -0.768 8.705 hybrid contribution -0.968 -2.364 1.001 2.743 sum 4.892 -8.755 0.234 10.032 Atomic orbital electron populations 1.90854 1.16157 1.88762 1.62606 1.17947 0.86564 0.84810 0.78599 1.90921 1.73314 1.30710 1.59394 1.25588 0.99872 0.94091 0.96272 1.21980 1.01969 0.99199 0.92866 1.21418 0.95817 0.95905 0.98416 1.20625 0.93249 0.98108 1.00883 1.22023 0.99983 0.96033 0.99865 1.22140 0.98618 0.99079 0.97287 1.20502 0.95242 0.97366 0.99994 1.21645 1.01278 0.97196 0.95239 1.44226 1.20706 1.17793 1.15192 0.73628 0.76137 1.22419 1.05674 1.01252 0.78216 1.20085 0.94498 0.96680 1.03080 1.21427 0.91916 0.97162 0.95730 1.21755 1.05533 0.89246 0.95836 1.28967 0.79250 0.71924 0.88314 1.93445 1.28932 1.46012 1.79967 1.93454 1.29486 1.44950 1.79670 1.21648 0.89303 1.01984 0.99723 1.21201 1.00744 0.90412 0.95035 0.84868 0.87181 0.89462 0.91958 0.89593 0.91290 0.87651 0.87792 0.90850 0.90486 0.91029 0.90819 0.84313 0.82771 0.80404 0.80280 0.82301 0.82205 0.80452 0.81296 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.67 -5.06 16.46 -20.23 -0.33 -5.39 16 2 C 0.49 2.45 6.11 36.00 0.22 2.67 16 3 O -0.63 -7.46 18.00 -20.23 -0.36 -7.82 16 4 C -0.05 0.27 2.25 -68.87 -0.15 0.11 16 5 C -0.12 0.63 4.33 -26.73 -0.12 0.51 16 6 C -0.10 0.68 2.11 -90.40 -0.19 0.49 16 7 C -0.09 0.52 4.94 -28.17 -0.14 0.38 16 8 C -0.16 0.68 9.80 -35.90 -0.35 0.33 16 9 C -0.15 0.58 9.80 -35.85 -0.35 0.22 16 10 C -0.09 0.43 6.13 -28.13 -0.17 0.26 16 11 C -0.12 0.59 5.29 -26.52 -0.14 0.45 16 12 N -0.49 5.45 1.50 -109.22 -0.16 5.29 16 13 H 0.43 -4.83 7.98 -39.29 -0.31 -5.15 16 14 H 0.41 -6.17 6.69 -39.29 -0.26 -6.44 16 15 C 0.05 -0.51 5.21 -4.97 -0.03 -0.54 16 16 C -0.14 1.53 5.36 -104.52 -0.56 0.97 16 17 C -0.04 0.39 9.68 -39.63 -0.38 0.00 16 18 C -0.11 0.59 9.75 -39.25 -0.38 0.21 16 19 C 0.33 -1.00 9.80 -38.72 -0.38 -1.38 16 20 O -0.65 -3.33 17.25 -57.73 -1.00 -4.33 16 21 O -0.65 -3.44 17.25 -57.73 -1.00 -4.44 16 22 C -0.11 0.72 9.75 -39.25 -0.38 0.34 16 23 C -0.06 0.60 9.68 -39.63 -0.38 0.22 16 24 H 0.13 -0.84 6.59 -51.93 -0.34 -1.18 16 25 H 0.11 -0.24 8.09 -51.93 -0.42 -0.66 16 26 H 0.09 -0.46 8.14 -51.93 -0.42 -0.88 16 27 H 0.06 -0.63 6.40 -51.93 -0.33 -0.96 16 28 H 0.09 -0.35 8.06 -51.93 -0.42 -0.77 16 29 H 0.07 -0.53 7.04 -51.93 -0.37 -0.89 16 30 H 0.11 -0.44 8.06 -52.48 -0.42 -0.86 16 31 H 0.10 -0.38 8.06 -52.49 -0.42 -0.80 16 32 H 0.07 -0.40 8.14 -51.93 -0.42 -0.82 16 33 H 0.08 -0.31 8.14 -51.93 -0.42 -0.74 16 34 H 0.07 -0.39 8.14 -51.93 -0.42 -0.82 16 35 H 0.07 -0.27 8.13 -51.93 -0.42 -0.69 16 36 H 0.14 -1.84 8.05 -51.93 -0.42 -2.26 16 37 H 0.15 -1.15 6.67 -51.93 -0.35 -1.50 16 38 H 0.18 -1.72 8.06 -52.48 -0.42 -2.14 16 39 H 0.18 -0.85 7.77 -52.49 -0.41 -1.25 16 40 H 0.34 0.97 8.90 45.56 0.41 1.38 16 41 H 0.34 1.01 8.90 45.56 0.41 1.42 16 42 H 0.18 -1.07 7.77 -52.49 -0.41 -1.48 16 43 H 0.17 -2.39 8.06 -52.48 -0.42 -2.81 16 LS Contribution 352.33 15.07 5.31 5.31 Total: 0.00 -27.97 352.33 -8.47 -36.44 By element: Atomic # 1 Polarization: -23.28 SS G_CDS: -7.03 Total: -30.31 kcal Atomic # 6 Polarization: 9.15 SS G_CDS: -3.90 Total: 5.26 kcal Atomic # 7 Polarization: 5.45 SS G_CDS: -0.16 Total: 5.29 kcal Atomic # 8 Polarization: -19.30 SS G_CDS: -2.69 Total: -21.98 kcal Total LS contribution 5.31 Total: 5.31 kcal Total: -27.97 -8.47 -36.44 kcal The number of atoms in the molecule is 43 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. REAL300018493437.mol2 44 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 123.013 kcal (2) G-P(sol) polarization free energy of solvation -27.968 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 95.046 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.468 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -36.435 kcal (6) G-S(sol) free energy of system = (1) + (5) 86.578 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.94 seconds