Wall clock time and date at job start Fri Jan 17 2020 00:04:00 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 1.22300 * 1 3 3 O 1.22301 * 120.00446 * 2 1 4 4 C 1.47483 * 119.99614 * 180.02562 * 2 1 3 5 5 C 1.38723 * 119.77150 * 179.97438 * 4 2 1 6 6 C 1.40192 * 119.54356 * 179.97438 * 5 4 2 7 7 C 1.40889 * 121.18332 * 180.02562 * 6 5 4 8 8 C 1.36622 * 118.14778 * 179.20300 * 7 6 5 9 9 C 1.39271 * 119.88823 * 0.81298 * 8 7 6 10 10 N 1.31156 * 121.75246 * 359.43807 * 9 8 7 11 11 C 1.33501 * 121.41014 * 359.97438 * 10 9 8 12 12 C 1.41402 * 120.81555 * 180.02562 * 11 10 9 13 13 N 1.39508 * 120.01175 * 0.02562 * 12 11 10 14 14 C 1.46502 * 119.99978 * 179.72390 * 13 12 11 15 15 C 1.50707 * 109.46888 * 179.97438 * 14 13 12 16 16 C 1.37957 * 120.05786 * 259.97205 * 15 14 13 17 17 C 1.38385 * 120.11929 * 180.02562 * 16 15 14 18 18 C 1.38351 * 120.24788 * 359.70687 * 17 16 15 19 19 C 1.37999 * 120.11891 * 0.55373 * 18 17 16 20 20 C 1.39371 * 119.87493 * 359.46785 * 19 18 17 21 Xx 1.57002 * 120.12280 * 180.27860 * 20 19 18 22 21 O 1.42002 * 119.99873 * 359.97438 * 21 20 19 23 22 O 1.41994 * 120.00290 * 180.02562 * 21 20 19 24 23 C 1.36365 * 119.97483 * 179.72127 * 12 11 10 25 24 H 1.08000 * 120.22857 * 0.02562 * 5 4 2 26 25 H 1.07997 * 120.92498 * 359.97438 * 7 6 5 27 26 H 1.08003 * 120.05331 * 180.22810 * 8 7 6 28 27 H 1.08000 * 119.12505 * 179.41066 * 9 8 7 29 28 H 0.97001 * 119.99991 * 359.71749 * 13 12 11 30 29 H 1.08996 * 109.47090 * 59.99865 * 14 13 12 31 30 H 1.08999 * 109.46771 * 299.99441 * 14 13 12 32 31 H 1.07993 * 119.93853 * 0.02822 * 16 15 14 33 32 H 1.08002 * 119.87762 * 179.97438 * 17 16 15 34 33 H 1.08004 * 119.94499 * 180.27223 * 18 17 16 35 34 H 1.08002 * 120.06557 * 179.75064 * 19 18 17 36 35 H 0.96698 * 114.00051 * 180.02562 * 22 21 20 37 36 H 0.96703 * 113.99909 * 179.97438 * 23 21 20 38 37 H 1.08004 * 119.58176 * 180.25597 * 24 12 11 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 1.2230 0.0000 0.0000 3 8 1.8346 1.0591 0.0000 4 6 1.9603 -1.2773 -0.0006 5 6 3.3475 -1.2719 -0.0011 6 6 4.0436 -2.4888 -0.0011 7 6 5.4520 -2.5236 -0.0011 8 6 6.0666 -3.7436 0.0157 9 6 5.3005 -4.9067 0.0150 10 7 3.9895 -4.8696 0.0095 11 6 3.3262 -3.7110 0.0048 12 6 1.9125 -3.6856 -0.0006 13 7 1.1931 -4.8810 -0.0005 14 6 -0.2717 -4.8544 0.0000 15 6 -0.7996 -6.2660 -0.0006 16 6 -1.2369 -6.8396 -1.1766 17 6 -1.7224 -8.1355 -1.1785 18 6 -1.7667 -8.8649 -0.0038 19 6 -1.3369 -8.2992 1.1793 20 6 -0.8473 -6.9943 1.1871 21 8 -0.4005 -7.0913 3.7370 22 8 0.1471 -5.0173 2.5338 23 6 1.2524 -2.4924 0.0004 24 1 3.8876 -0.3366 -0.0007 25 1 6.0298 -1.6111 -0.0015 26 1 7.1448 -3.8061 0.0199 27 1 5.7992 -5.8646 0.0186 28 1 1.6628 -5.7297 -0.0009 29 1 -0.6259 -4.3340 -0.8897 30 1 -0.6252 -4.3343 0.8903 31 1 -1.2001 -6.2764 -2.0973 32 1 -2.0641 -8.5806 -2.1013 33 1 -2.1425 -9.8775 -0.0117 34 1 -1.3756 -8.8680 2.0965 35 1 -0.0741 -6.6096 4.5093 36 1 0.4284 -4.7061 3.4051 37 1 0.1724 -2.4804 0.0004 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300018408846.mol2 38 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 00:04:00 Heat of formation + Delta-G solvation = 95.111713 kcal Electronic energy + Delta-G solvation = -26573.888612 eV Core-core repulsion = 22517.643878 eV Total energy + Delta-G solvation = -4056.244734 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 310.114 amu Computer time = 3.30 seconds Orbital eigenvalues (eV) -40.73153 -39.82728 -37.86407 -36.99171 -35.09647 -33.28350 -32.45438 -31.65506 -31.19833 -30.83058 -30.49691 -30.22363 -28.47488 -25.95569 -24.24502 -23.59342 -22.80317 -21.69824 -21.11007 -19.42019 -18.11974 -17.03292 -16.64832 -16.38758 -15.97828 -15.49484 -15.28983 -14.88848 -14.54546 -14.45917 -14.08419 -13.87669 -13.66563 -13.30503 -13.27601 -13.16420 -13.13726 -12.90110 -12.88370 -12.61355 -12.43565 -11.86911 -11.65279 -11.22821 -11.08886 -10.55934 -9.65596 -9.60407 -9.45674 -9.32858 -9.13306 -9.05156 -8.38762 -8.11707 -7.86413 -7.71877 -7.53994 -6.72031 -4.74319 -1.46531 0.50113 0.66685 0.73463 1.02948 2.30654 2.91612 3.15867 3.44200 4.02099 4.17746 4.26268 4.33424 4.43524 4.59945 4.64465 4.83002 4.86231 4.93392 5.06253 5.16721 5.24241 5.35927 5.44811 5.57821 5.65801 5.72829 5.77229 5.81682 5.86803 5.89698 6.03759 6.07282 6.08494 6.14273 6.32117 6.61549 6.71825 6.89312 7.12617 7.28023 7.56392 7.97621 8.27304 8.45882 10.25021 10.65573 Molecular weight = 310.11amu Principal moments of inertia in cm(-1) A = 0.012114 B = 0.004779 C = 0.004049 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2310.806275 B = 5857.751073 C = 6913.154841 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.677 6.677 2 C 0.520 3.480 3 O -0.679 6.679 4 C -0.088 4.088 5 C -0.081 4.081 6 C -0.082 4.082 7 C -0.053 4.053 8 C -0.176 4.176 9 C 0.110 3.890 10 N -0.466 5.466 11 C 0.096 3.904 12 C 0.218 3.782 13 N -0.611 5.611 14 C 0.154 3.846 15 C -0.107 4.107 16 C -0.074 4.074 17 C -0.126 4.126 18 C -0.078 4.078 19 C -0.121 4.121 20 C 0.291 3.709 21 O -0.765 6.765 22 O -0.691 6.691 23 C -0.114 4.114 24 H 0.142 0.858 25 H 0.141 0.859 26 H 0.134 0.866 27 H 0.155 0.845 28 H 0.413 0.587 29 H 0.096 0.904 30 H 0.131 0.869 31 H 0.157 0.843 32 H 0.147 0.853 33 H 0.153 0.847 34 H 0.163 0.837 35 H 0.310 0.690 36 H 0.315 0.685 37 H 0.143 0.857 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.525 -19.163 -7.803 20.989 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 -0.592 6.592 2 C 0.355 3.645 3 O -0.594 6.594 4 C -0.092 4.092 5 C -0.101 4.101 6 C -0.085 4.085 7 C -0.079 4.079 8 C -0.196 4.196 9 C -0.061 4.061 10 N -0.175 5.175 11 C -0.029 4.029 12 C 0.108 3.892 13 N -0.251 5.251 14 C 0.031 3.969 15 C -0.108 4.108 16 C -0.092 4.092 17 C -0.144 4.144 18 C -0.097 4.097 19 C -0.139 4.139 20 C 0.273 3.727 21 O -0.580 6.580 22 O -0.511 6.511 23 C -0.137 4.137 24 H 0.160 0.840 25 H 0.159 0.841 26 H 0.152 0.848 27 H 0.172 0.828 28 H 0.250 0.750 29 H 0.114 0.886 30 H 0.147 0.853 31 H 0.174 0.826 32 H 0.165 0.835 33 H 0.170 0.830 34 H 0.180 0.820 35 H 0.143 0.857 36 H 0.150 0.850 37 H 0.161 0.839 Dipole moment (debyes) X Y Z Total from point charges 1.998 -20.172 -8.813 22.104 hybrid contribution 1.512 0.858 1.940 2.605 sum 3.510 -19.315 -6.873 20.799 Atomic orbital electron populations 1.90749 1.17044 1.90037 1.61408 1.16619 0.86062 0.84437 0.77396 1.90749 1.73892 1.33127 1.61679 1.22857 0.94381 0.99297 0.92662 1.21691 0.94343 0.96342 0.97750 1.18720 0.94099 0.93960 1.01673 1.21544 0.92962 0.98793 0.94567 1.21794 1.01338 0.93400 1.03055 1.22720 0.89149 0.98419 0.95798 1.67663 1.10288 1.27986 1.11610 1.18395 0.91911 0.88966 1.03605 1.17326 0.88298 0.86805 0.96753 1.44872 1.05073 1.06818 1.68378 1.20802 0.80125 0.92040 1.03950 1.20322 1.03417 0.98452 0.88605 1.21325 0.97180 0.95406 0.95313 1.21501 0.99446 0.94191 0.99243 1.21270 0.98431 1.00628 0.89332 1.21607 0.98807 0.93109 1.00396 1.29213 0.93810 0.85833 0.63829 1.93471 1.89089 1.46706 1.28782 1.93421 1.92669 1.37363 1.27674 1.20938 1.01608 0.89521 1.01616 0.83979 0.84141 0.84765 0.82774 0.75042 0.88602 0.85315 0.82551 0.83530 0.82968 0.82009 0.85737 0.84993 0.83895 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 53. 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 -23.14 17.20 -20.54 -0.35 -23.49 16 2 C 0.52 16.48 8.00 34.50 0.28 16.76 16 3 O -0.68 -23.09 17.20 -20.54 -0.35 -23.44 16 4 C -0.09 -2.21 5.87 -105.05 -0.62 -2.83 16 5 C -0.08 -1.74 9.34 -38.67 -0.36 -2.11 16 6 C -0.08 -1.49 5.74 -106.83 -0.61 -2.10 16 7 C -0.05 -0.74 9.89 -39.16 -0.39 -1.13 16 8 C -0.18 -2.05 10.03 -39.78 -0.40 -2.45 16 9 C 0.11 1.41 11.15 -17.46 -0.19 1.21 16 10 N -0.47 -7.50 9.56 -10.80 -0.10 -7.60 16 11 C 0.10 1.77 6.62 -84.61 -0.56 1.21 16 12 C 0.22 4.13 6.65 -83.84 -0.56 3.57 16 13 N -0.61 -9.83 4.93 -59.83 -0.29 -10.12 16 14 C 0.15 2.26 4.06 -5.19 -0.02 2.24 16 15 C -0.11 -1.31 5.28 -104.29 -0.55 -1.86 16 16 C -0.07 -0.59 9.66 -39.63 -0.38 -0.97 16 17 C -0.13 -0.76 10.04 -39.49 -0.40 -1.16 16 18 C -0.08 -0.54 10.03 -39.63 -0.40 -0.94 16 19 C -0.12 -1.38 9.75 -39.25 -0.38 -1.76 16 20 C 0.29 4.39 9.76 -38.73 -0.38 4.01 16 21 O -0.77 -18.27 17.25 -57.73 -1.00 -19.26 16 22 O -0.69 -15.67 13.35 -57.73 -0.77 -16.44 16 23 C -0.11 -2.50 8.78 -39.36 -0.35 -2.84 16 24 H 0.14 2.99 7.61 -52.49 -0.40 2.59 16 25 H 0.14 1.60 8.06 -52.49 -0.42 1.17 16 26 H 0.13 1.08 8.06 -52.48 -0.42 0.65 16 27 H 0.16 1.41 8.06 -52.49 -0.42 0.99 16 28 H 0.41 6.36 7.82 -40.82 -0.32 6.04 16 29 H 0.10 1.18 7.78 -51.93 -0.40 0.77 16 30 H 0.13 2.40 5.56 -51.93 -0.29 2.12 16 31 H 0.16 0.86 8.03 -52.49 -0.42 0.44 16 32 H 0.15 0.42 8.06 -52.49 -0.42 0.00 16 33 H 0.15 0.55 8.06 -52.48 -0.42 0.12 16 34 H 0.16 1.95 7.77 -52.49 -0.41 1.54 16 35 H 0.31 6.93 8.90 45.56 0.41 7.34 16 36 H 0.31 7.07 8.90 45.56 0.41 7.48 16 37 H 0.14 3.18 6.15 -52.48 -0.32 2.85 16 LS Contribution 328.96 15.07 4.96 4.96 Total: -1.00 -44.40 328.96 -8.05 -52.45 By element: Atomic # 1 Polarization: 37.98 SS G_CDS: -3.87 Total: 34.11 kcal Atomic # 6 Polarization: 15.11 SS G_CDS: -6.27 Total: 8.85 kcal Atomic # 7 Polarization: -17.32 SS G_CDS: -0.40 Total: -17.72 kcal Atomic # 8 Polarization: -80.17 SS G_CDS: -2.47 Total: -82.64 kcal Total LS contribution 4.96 Total: 4.96 kcal Total: -44.40 -8.05 -52.45 kcal The number of atoms in the molecule is 37 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. REAL300018408846.mol2 38 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 147.557 kcal (2) G-P(sol) polarization free energy of solvation -44.396 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 103.161 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.049 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.445 kcal (6) G-S(sol) free energy of system = (1) + (5) 95.112 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.30 seconds