Wall clock time and date at job start Mon Jan 13 2020 21:51:05 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 1.21931 * 1 3 3 O 1.21922 * 119.99933 * 2 1 4 4 C 1.50701 * 119.99636 * 180.02562 * 2 1 3 5 5 C 1.50700 * 109.54376 * 359.97438 * 4 2 1 6 6 O 1.21286 * 120.00050 * 240.00306 * 5 4 2 7 7 N 1.34771 * 120.00016 * 60.00119 * 5 4 2 8 8 C 1.39676 * 120.00021 * 185.27957 * 7 5 4 9 9 C 1.37849 * 119.64769 * 213.72348 * 8 7 5 10 10 C 1.40284 * 119.56496 * 179.97438 * 9 8 7 11 11 C 1.40774 * 120.97029 * 179.97438 * 10 9 8 12 12 C 1.35721 * 119.99181 * 180.02562 * 11 10 9 13 13 C 1.40473 * 120.84715 * 359.97438 * 12 11 10 14 Xx 1.57000 * 119.71722 * 180.02562 * 13 12 11 15 14 O 1.42002 * 119.99810 * 179.97438 * 14 13 12 16 15 O 1.41997 * 120.00061 * 359.97438 * 14 13 12 17 16 C 1.38437 * 120.56035 * 0.02562 * 13 12 11 18 17 C 1.40174 * 119.49913 * 359.97438 * 17 13 12 19 18 C 1.40761 * 120.98193 * 179.72556 * 18 17 13 20 19 C 1.35867 * 119.89691 * 179.74794 * 19 18 17 21 20 C 1.53174 * 109.54363 * 120.17847 * 4 2 1 22 21 C 1.53283 * 109.06136 * 176.85188 * 21 4 2 23 22 O 1.42899 * 109.46106 * 302.44147 * 22 21 4 24 23 C 1.42911 * 114.09758 * 61.16055 * 23 22 21 25 24 C 1.53096 * 109.41169 * 298.84224 * 24 23 22 26 25 H 0.96998 * 119.99970 * 5.28018 * 7 5 4 27 26 H 1.07997 * 120.21851 * 359.97306 * 9 8 7 28 27 H 1.07993 * 119.99951 * 359.97438 * 11 10 9 29 28 H 1.08006 * 119.57578 * 179.97438 * 12 11 10 30 29 H 0.96701 * 113.99929 * 179.97438 * 15 14 13 31 30 H 0.96706 * 113.99675 * 180.02562 * 16 14 13 32 31 H 1.08000 * 120.24330 * 179.97438 * 17 13 12 33 32 H 1.07998 * 120.05251 * 0.02562 * 19 18 17 34 33 H 1.08002 * 119.55884 * 180.25404 * 20 19 18 35 34 H 1.08998 * 109.51715 * 296.83636 * 21 4 2 36 35 H 1.09000 * 109.52490 * 57.02570 * 21 4 2 37 36 H 1.09003 * 109.45621 * 182.44981 * 22 21 4 38 37 H 1.09002 * 109.46859 * 62.44745 * 22 21 4 39 38 H 1.08997 * 109.47829 * 178.86208 * 24 23 22 40 39 H 1.09001 * 109.48974 * 58.83136 * 24 23 22 41 40 H 1.08998 * 109.52582 * 297.70108 * 25 24 23 42 41 H 1.09006 * 109.57046 * 177.54220 * 25 24 23 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 1.8289 1.0559 0.0000 4 6 1.9727 -1.3052 -0.0006 5 6 0.9948 -2.4518 -0.0005 6 8 1.0012 -3.2542 0.9090 7 7 0.1131 -2.5856 -1.0109 8 6 -0.8646 -3.5816 -0.9574 9 6 -1.2784 -4.1942 -2.1208 10 6 -2.2602 -5.1947 -2.0650 11 6 -2.7049 -5.8394 -3.2347 12 6 -3.6562 -6.8043 -3.1577 13 6 -4.2086 -7.1741 -1.9202 14 8 -5.8692 -8.6730 -0.6139 15 8 -5.7386 -8.9285 -3.0567 16 6 -3.7926 -6.5591 -0.7518 17 6 -2.8111 -5.5600 -0.8093 18 6 -2.3692 -4.9102 0.3586 19 6 -1.4130 -3.9484 0.2779 20 6 2.8573 -1.3856 -1.2485 21 6 3.6769 -2.6800 -1.1985 22 8 4.4530 -2.7061 0.0010 23 6 3.6754 -2.6797 1.1998 24 6 2.8573 -1.3866 1.2473 25 1 0.1576 -1.9902 -1.7754 26 1 -0.8496 -3.9058 -3.0692 27 1 -2.2898 -5.5655 -4.1933 28 1 -3.9928 -7.2943 -4.0595 29 1 -6.5371 -9.3693 -0.6786 30 1 -6.4172 -9.6039 -2.9205 31 1 -4.2211 -6.8470 0.1969 32 1 -2.7864 -5.1789 1.3178 33 1 -1.0751 -3.4562 1.1779 34 1 2.2304 -1.3831 -2.1401 35 1 3.5310 -0.5290 -1.2733 36 1 4.3408 -2.7229 -2.0620 37 1 3.0037 -3.5371 -1.2147 38 1 4.3383 -2.7225 2.0640 39 1 3.0021 -3.5367 1.2154 40 1 3.5309 -0.5301 1.2728 41 1 2.2304 -1.3837 2.1390 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300009850695.mol2 42 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 21:51:05 Heat of formation + Delta-G solvation = -52.294658 kcal Electronic energy + Delta-G solvation = -30486.172298 eV Core-core repulsion = 25952.511733 eV Total energy + Delta-G solvation = -4533.660565 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 331.133 amu Computer time = 4.47 seconds Orbital eigenvalues (eV) -41.29251 -40.47011 -38.41045 -37.17681 -36.69833 -34.47840 -33.12824 -32.94584 -32.53212 -31.96135 -31.40320 -30.74303 -30.36229 -28.82379 -25.74270 -23.98382 -23.41160 -23.15127 -22.58557 -21.47506 -19.96324 -18.74602 -18.11543 -17.23991 -16.79214 -16.21667 -15.86689 -15.69656 -15.50545 -15.14767 -14.91664 -14.55203 -14.39966 -14.32882 -14.19350 -14.05791 -13.83192 -13.73918 -13.61658 -13.06460 -12.92406 -12.67601 -12.64503 -12.55951 -12.11242 -11.91343 -11.77560 -11.44562 -10.91567 -10.77528 -10.54433 -10.27652 -10.16663 -10.04995 -10.03179 -9.53593 -9.20859 -8.92476 -8.77361 -8.12210 -8.00576 -7.92395 -7.41827 -5.28458 -1.97696 -0.19837 0.26351 1.41120 2.20660 2.91090 3.20382 3.57774 3.81774 3.97657 4.16386 4.16844 4.24824 4.53845 4.65317 4.72801 4.88896 4.98059 5.11209 5.20823 5.21849 5.23155 5.35464 5.41721 5.45364 5.53316 5.54376 5.68597 5.71790 5.81906 5.83860 5.90082 6.00805 6.01958 6.08689 6.22517 6.25382 6.34005 6.41002 6.58439 6.70396 6.78095 7.48162 7.50476 7.50670 7.68316 8.34384 10.08887 10.45976 Molecular weight = 331.13amu Principal moments of inertia in cm(-1) A = 0.020990 B = 0.002937 C = 0.002897 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1333.671817 B = 9529.724656 C = 9662.203079 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.683 6.683 2 C 0.511 3.489 3 O -0.672 6.672 4 C -0.153 4.153 5 C 0.560 3.440 6 O -0.534 6.534 7 N -0.657 5.657 8 C 0.211 3.789 9 C -0.161 4.161 10 C -0.025 4.025 11 C -0.058 4.058 12 C -0.114 4.114 13 C 0.315 3.685 14 O -0.687 6.687 15 O -0.687 6.687 16 C -0.075 4.075 17 C -0.044 4.044 18 C -0.078 4.078 19 C -0.090 4.090 20 C -0.128 4.128 21 C 0.061 3.939 22 O -0.385 6.385 23 C 0.051 3.949 24 C -0.113 4.113 25 H 0.418 0.582 26 H 0.143 0.857 27 H 0.169 0.831 28 H 0.170 0.830 29 H 0.329 0.671 30 H 0.329 0.671 31 H 0.175 0.825 32 H 0.144 0.856 33 H 0.152 0.848 34 H 0.067 0.933 35 H 0.092 0.908 36 H 0.092 0.908 37 H 0.041 0.959 38 H 0.088 0.912 39 H 0.070 0.930 40 H 0.082 0.918 41 H 0.072 0.928 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.424 -10.296 -5.737 11.794 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 -0.598 6.598 2 C 0.343 3.657 3 O -0.585 6.585 4 C -0.158 4.158 5 C 0.351 3.649 6 O -0.411 6.411 7 N -0.299 5.299 8 C 0.113 3.887 9 C -0.182 4.182 10 C -0.025 4.025 11 C -0.076 4.076 12 C -0.132 4.132 13 C 0.306 3.694 14 O -0.516 6.516 15 O -0.516 6.516 16 C -0.093 4.093 17 C -0.044 4.044 18 C -0.096 4.096 19 C -0.110 4.110 20 C -0.166 4.166 21 C -0.016 4.016 22 O -0.304 6.304 23 C -0.025 4.025 24 C -0.151 4.151 25 H 0.256 0.744 26 H 0.161 0.839 27 H 0.186 0.814 28 H 0.187 0.813 29 H 0.164 0.836 30 H 0.163 0.837 31 H 0.193 0.807 32 H 0.162 0.838 33 H 0.170 0.830 34 H 0.085 0.915 35 H 0.110 0.890 36 H 0.110 0.890 37 H 0.059 0.941 38 H 0.106 0.894 39 H 0.088 0.912 40 H 0.101 0.899 41 H 0.091 0.909 Dipole moment (debyes) X Y Z Total from point charges 0.725 -9.316 -5.101 10.645 hybrid contribution -1.926 -1.558 -0.245 2.489 sum -1.201 -10.874 -5.345 12.176 Atomic orbital electron populations 1.90713 1.17007 1.89795 1.62300 1.17696 0.86061 0.84855 0.77038 1.90690 1.73792 1.32507 1.61557 1.22466 0.96373 0.99238 0.97732 1.20748 0.80037 0.84374 0.79785 1.90557 1.71640 1.43544 1.35341 1.43634 1.29555 1.32129 1.24551 1.18021 0.88288 0.88496 0.93858 1.20796 1.01063 0.97962 0.98407 1.18017 0.96159 0.96211 0.92141 1.20956 0.94251 0.93130 0.99229 1.21023 0.96337 0.98169 0.97636 1.28220 0.74520 0.73315 0.93360 1.93508 1.62017 1.59640 1.36443 1.93513 1.61691 1.60171 1.36268 1.21732 0.94971 0.92870 0.99703 1.17589 0.96246 0.96047 0.94565 1.20883 0.96456 0.95325 0.96966 1.21203 0.94164 0.97056 0.98559 1.22050 0.98742 0.99767 0.96076 1.22621 0.94917 0.96041 0.88068 1.87846 1.33824 1.94873 1.13887 1.22864 0.94822 0.98120 0.86735 1.21753 0.98004 0.98790 0.96545 0.74441 0.83901 0.81360 0.81277 0.83636 0.83715 0.80746 0.83785 0.83013 0.91464 0.88963 0.88960 0.94114 0.89424 0.91185 0.89903 0.90902 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 60. 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 -20.51 16.40 -20.24 -0.33 -20.84 16 2 C 0.51 14.23 6.66 36.01 0.24 14.47 16 3 O -0.67 -21.03 17.58 -20.23 -0.36 -21.39 16 4 C -0.15 -3.26 0.55 -156.63 -0.09 -3.34 16 5 C 0.56 10.90 4.37 -10.99 -0.05 10.85 16 6 O -0.53 -10.62 11.51 5.55 0.06 -10.56 16 7 N -0.66 -10.82 4.55 -9.88 -0.04 -10.87 16 8 C 0.21 2.96 6.26 -83.75 -0.52 2.44 16 9 C -0.16 -1.66 9.69 -38.95 -0.38 -2.04 16 10 C -0.02 -0.23 5.74 -106.77 -0.61 -0.85 16 11 C -0.06 -0.41 9.73 -39.52 -0.38 -0.80 16 12 C -0.11 -1.02 9.65 -39.64 -0.38 -1.40 16 13 C 0.32 3.78 9.78 -38.67 -0.38 3.40 16 14 O -0.69 -12.34 17.19 -57.73 -0.99 -13.34 16 15 O -0.69 -12.13 17.20 -57.73 -0.99 -13.13 16 16 C -0.08 -0.79 9.49 -38.78 -0.37 -1.16 16 17 C -0.04 -0.45 5.74 -106.82 -0.61 -1.06 16 18 C -0.08 -0.86 9.74 -39.48 -0.38 -1.24 16 19 C -0.09 -1.27 8.54 -39.76 -0.34 -1.61 16 20 C -0.13 -2.28 4.80 -26.49 -0.13 -2.41 16 21 C 0.06 0.93 6.62 37.30 0.25 1.17 16 22 O -0.39 -6.68 10.77 -35.23 -0.38 -7.06 16 23 C 0.05 0.88 6.55 37.21 0.24 1.12 16 24 C -0.11 -2.28 4.49 -26.59 -0.12 -2.40 16 25 H 0.42 6.48 7.97 -40.82 -0.33 6.15 16 26 H 0.14 1.08 8.06 -52.49 -0.42 0.65 16 27 H 0.17 0.61 8.06 -52.49 -0.42 0.19 16 28 H 0.17 1.41 7.73 -52.48 -0.41 1.00 16 29 H 0.33 4.96 8.90 45.56 0.41 5.36 16 30 H 0.33 4.88 8.90 45.56 0.41 5.28 16 31 H 0.18 1.75 7.73 -52.49 -0.41 1.35 16 32 H 0.14 1.23 8.06 -52.49 -0.42 0.81 16 33 H 0.15 2.48 6.39 -52.49 -0.34 2.15 16 34 H 0.07 1.05 7.40 -51.93 -0.38 0.66 16 35 H 0.09 1.78 8.03 -51.93 -0.42 1.36 16 36 H 0.09 1.15 8.14 -51.93 -0.42 0.73 16 37 H 0.04 0.61 7.38 -51.93 -0.38 0.23 16 38 H 0.09 1.31 8.14 -51.93 -0.42 0.88 16 39 H 0.07 1.25 5.81 -51.93 -0.30 0.95 16 40 H 0.08 1.75 8.03 -51.93 -0.42 1.33 16 41 H 0.07 1.51 8.02 -51.93 -0.42 1.09 16 LS Contribution 346.35 15.07 5.22 5.22 Total: -1.00 -39.72 346.35 -6.92 -46.65 By element: Atomic # 1 Polarization: 35.27 SS G_CDS: -5.09 Total: 30.17 kcal Atomic # 6 Polarization: 19.15 SS G_CDS: -4.02 Total: 15.13 kcal Atomic # 7 Polarization: -10.82 SS G_CDS: -0.04 Total: -10.87 kcal Atomic # 8 Polarization: -83.32 SS G_CDS: -2.99 Total: -86.30 kcal Total LS contribution 5.22 Total: 5.22 kcal Total: -39.72 -6.92 -46.65 kcal The number of atoms in the molecule is 41 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. REAL300009850695.mol2 42 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 -5.649 kcal (2) G-P(sol) polarization free energy of solvation -39.721 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -45.370 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.925 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.645 kcal (6) G-S(sol) free energy of system = (1) + (5) -52.295 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.47 seconds