Wall clock time and date at job start Mon Jan 13 2020 22:30:48 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 1.21923 * 1 3 3 O 1.21925 * 119.99536 * 2 1 4 4 C 1.50699 * 120.00629 * 180.02562 * 2 1 3 5 5 C 1.50700 * 109.21875 * 359.97438 * 4 2 1 6 6 O 1.21278 * 120.00200 * 245.48834 * 5 4 2 7 7 N 1.34779 * 120.00177 * 65.49007 * 5 4 2 8 8 C 1.46886 * 120.47986 * 173.37184 * 7 5 4 9 9 C 1.53325 * 108.76616 * 124.52982 * 8 7 5 10 10 C 1.52754 * 109.10565 * 52.53499 * 9 8 7 11 11 C 1.53418 * 113.47940 * 73.27813 * 10 9 8 12 12 C 1.53849 * 86.97500 * 139.82599 * 11 10 9 13 13 C 1.53000 * 113.60308 * 220.28076 * 12 11 10 14 Xx 1.57001 * 109.46939 * 184.99714 * 13 12 11 15 14 O 1.42004 * 119.99989 * 0.02562 * 14 13 12 16 15 O 1.42001 * 119.99825 * 179.97438 * 14 13 12 17 16 C 1.53401 * 113.51939 * 171.11092 * 10 9 8 18 17 C 1.52753 * 113.01319 * 302.23723 * 10 9 8 19 18 C 1.46887 * 120.47376 * 353.39036 * 7 5 4 20 19 C 1.52574 * 109.22784 * 119.39797 * 4 2 1 21 20 C 1.53028 * 109.99667 * 191.00477 * 20 4 2 22 21 S 1.81752 * 108.81165 * 296.94120 * 21 20 4 23 22 C 1.81749 * 102.22156 * 53.26565 * 22 21 20 24 23 C 1.52581 * 109.22410 * 240.59870 * 4 2 1 25 24 H 1.08998 * 109.58970 * 4.73965 * 8 7 5 26 25 H 1.09004 * 109.70359 * 244.38324 * 8 7 5 27 26 H 1.09000 * 109.52466 * 292.64758 * 9 8 7 28 27 H 1.08994 * 109.59066 * 172.46512 * 9 8 7 29 28 H 1.09003 * 113.62987 * 25.30401 * 11 10 9 30 29 H 1.08999 * 113.71143 * 254.35586 * 11 10 9 31 30 H 1.08994 * 113.60216 * 89.40367 * 12 11 10 32 31 H 1.08999 * 109.47224 * 304.99829 * 13 12 11 33 32 H 1.08998 * 109.47346 * 64.99827 * 13 12 11 34 33 H 0.96698 * 113.99924 * 179.97438 * 15 14 13 35 34 H 0.96701 * 113.99955 * 180.02562 * 16 14 13 36 35 H 1.08999 * 113.63268 * 105.69575 * 17 10 9 37 36 H 1.08999 * 113.63500 * 334.73818 * 17 10 9 38 37 H 1.09000 * 109.53646 * 177.64547 * 18 10 9 39 38 H 1.08998 * 109.53102 * 297.86944 * 18 10 9 40 39 H 1.08993 * 109.58924 * 355.25471 * 19 7 5 41 40 H 1.08996 * 109.58442 * 115.53624 * 19 7 5 42 41 H 1.09000 * 109.38980 * 311.10485 * 20 4 2 43 42 H 1.09004 * 109.38855 * 70.80688 * 20 4 2 44 43 H 1.08997 * 109.58883 * 177.14045 * 21 20 4 45 44 H 1.09005 * 109.69450 * 56.79864 * 21 20 4 46 45 H 1.08999 * 109.57499 * 186.92572 * 23 22 21 47 46 H 1.09002 * 109.68178 * 66.60709 * 23 22 21 48 47 H 1.09005 * 109.38635 * 289.19093 * 24 4 2 49 48 H 1.08997 * 109.39301 * 48.98636 * 24 4 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9729 -1.3050 -0.0006 5 6 0.9887 -2.4462 -0.0005 6 8 0.9230 -3.1903 0.9550 7 7 0.1814 -2.6401 -1.0622 8 6 -0.6776 -3.8292 -1.1378 9 6 -2.1294 -3.3772 -1.3343 10 6 -2.1992 -2.4230 -2.5251 11 6 -2.0413 -3.1243 -3.8804 12 6 -3.1419 -2.1848 -4.4029 13 6 -4.1410 -2.8712 -5.3365 14 8 -5.0152 -0.4406 -5.5332 15 8 -6.1657 -2.2020 -6.8073 16 6 -3.6322 -2.0761 -2.9485 17 6 -1.2983 -1.2000 -2.3638 18 6 0.1484 -1.6655 -2.1607 19 6 2.8365 -1.3859 -1.2557 20 6 3.3946 -2.8017 -1.4166 21 16 4.4753 -3.1699 -0.0024 22 6 3.3954 -2.8034 1.4128 23 6 2.8366 -1.3869 1.2545 24 1 -0.5944 -4.3995 -0.2126 25 1 -0.3713 -4.4510 -1.9791 26 1 -2.4764 -2.8657 -0.4365 27 1 -2.7598 -4.2455 -1.5256 28 1 -2.3337 -4.1742 -3.8658 29 1 -1.0700 -2.9616 -4.3476 30 1 -2.7601 -1.2469 -4.8059 31 1 -3.6040 -3.3452 -6.1581 32 1 -4.6966 -3.6271 -4.7816 33 1 -5.6738 0.1408 -5.9374 34 1 -6.7298 -1.4758 -7.1067 35 1 -3.9400 -1.0696 -2.6653 36 1 -4.3644 -2.8363 -2.6763 37 1 -1.3597 -0.5814 -3.2592 38 1 -1.6201 -0.6220 -1.4976 39 1 0.7756 -0.8103 -1.9094 40 1 0.5160 -2.1323 -3.0744 41 1 2.2323 -1.1350 -2.1276 42 1 3.6617 -0.6785 -1.1734 43 1 3.9684 -2.8655 -2.3411 44 1 2.5742 -3.5188 -1.4456 45 1 3.9698 -2.8684 2.3369 46 1 2.5737 -3.5190 1.4425 47 1 3.6618 -0.6794 1.1727 48 1 2.2321 -1.1384 2.1268 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300009850811.mol2 49 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 22:30:48 Heat of formation + Delta-G solvation = -44.315525 kcal Electronic energy + Delta-G solvation = -33099.797223 eV Core-core repulsion = 28709.533565 eV Total energy + Delta-G solvation = -4390.263658 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 343.168 amu Computer time = 1.43 seconds Orbital eigenvalues (eV) -41.22283 -40.05374 -37.26999 -36.09996 -34.79459 -32.63901 -32.04903 -31.61968 -31.06386 -31.00828 -30.71645 -28.17494 -27.25660 -26.37573 -23.93476 -23.61664 -22.40960 -21.63983 -20.64344 -19.65311 -18.64927 -17.71592 -16.52517 -16.19433 -16.02388 -15.45795 -15.10584 -15.06501 -14.78397 -14.39549 -14.23330 -14.03699 -13.91762 -13.68274 -13.60396 -13.58229 -13.26367 -13.04128 -12.83920 -12.72425 -12.45011 -12.42265 -12.16296 -11.98205 -11.75497 -11.71361 -11.63763 -11.48963 -11.38114 -10.95933 -10.79398 -10.54277 -10.30393 -10.17412 -9.81764 -9.73834 -9.69237 -9.56397 -8.76819 -8.68959 -8.17392 -7.88400 -7.75058 -7.48246 -7.12871 -5.07217 -1.42781 2.19921 2.91835 3.22304 3.46677 3.51086 3.60886 3.80014 3.94077 4.18455 4.37954 4.52461 4.84530 4.89997 5.01274 5.04365 5.15206 5.18016 5.19090 5.25042 5.31525 5.40593 5.44356 5.48904 5.59084 5.62064 5.67905 5.71654 5.75815 5.83461 5.86757 5.92008 5.96353 6.03175 6.11720 6.17743 6.28052 6.31664 6.40591 6.48053 6.52999 6.73025 6.79276 6.82645 7.06231 7.74818 7.89587 7.93540 8.77344 10.20985 10.59980 Molecular weight = 343.17amu Principal moments of inertia in cm(-1) A = 0.019162 B = 0.003391 C = 0.003227 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1460.880676 B = 8256.363025 C = 8675.173987 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.674 6.674 2 C 0.512 3.488 3 O -0.677 6.677 4 C -0.159 4.159 5 C 0.561 3.439 6 O -0.557 6.557 7 N -0.596 5.596 8 C 0.113 3.887 9 C -0.115 4.115 10 C -0.068 4.068 11 C -0.099 4.099 12 C -0.169 4.169 13 C 0.388 3.612 14 O -0.701 6.701 15 O -0.753 6.753 16 C -0.122 4.122 17 C -0.111 4.111 18 C 0.114 3.886 19 C -0.105 4.105 20 C -0.076 4.076 21 S -0.296 6.296 22 C -0.098 4.098 23 C -0.075 4.075 24 H 0.089 0.911 25 H 0.058 0.942 26 H 0.077 0.923 27 H 0.070 0.930 28 H 0.094 0.906 29 H 0.095 0.905 30 H 0.145 0.855 31 H 0.134 0.866 32 H 0.135 0.865 33 H 0.326 0.674 34 H 0.323 0.677 35 H 0.089 0.911 36 H 0.089 0.911 37 H 0.068 0.932 38 H 0.104 0.896 39 H 0.110 0.890 40 H 0.048 0.952 41 H 0.081 0.919 42 H 0.087 0.913 43 H 0.099 0.901 44 H 0.076 0.924 45 H 0.091 0.909 46 H 0.129 0.871 47 H 0.078 0.922 48 H 0.070 0.930 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.559 -12.477 -7.462 14.622 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 0.345 3.655 3 O -0.591 6.591 4 C -0.165 4.165 5 C 0.352 3.648 6 O -0.437 6.437 7 N -0.328 5.328 8 C -0.010 4.010 9 C -0.153 4.153 10 C -0.068 4.068 11 C -0.136 4.136 12 C -0.187 4.187 13 C 0.346 3.654 14 O -0.531 6.531 15 O -0.583 6.583 16 C -0.160 4.160 17 C -0.148 4.148 18 C -0.009 4.009 19 C -0.144 4.144 20 C -0.225 4.225 21 S -0.071 6.071 22 C -0.246 4.246 23 C -0.115 4.115 24 H 0.107 0.893 25 H 0.076 0.924 26 H 0.096 0.904 27 H 0.088 0.912 28 H 0.112 0.888 29 H 0.114 0.886 30 H 0.163 0.837 31 H 0.152 0.848 32 H 0.153 0.847 33 H 0.160 0.840 34 H 0.157 0.843 35 H 0.107 0.893 36 H 0.107 0.893 37 H 0.086 0.914 38 H 0.122 0.878 39 H 0.128 0.872 40 H 0.066 0.934 41 H 0.099 0.901 42 H 0.105 0.895 43 H 0.117 0.883 44 H 0.095 0.905 45 H 0.109 0.891 46 H 0.147 0.853 47 H 0.096 0.904 48 H 0.088 0.912 Dipole moment (debyes) X Y Z Total from point charges 0.250 -13.926 -6.395 15.326 hybrid contribution -2.264 1.383 -0.790 2.768 sum -2.014 -12.543 -7.185 14.595 Atomic orbital electron populations 1.90677 1.16800 1.89702 1.61774 1.17603 0.86157 0.84700 0.77010 1.90696 1.73890 1.32706 1.61813 1.22294 0.96727 1.00852 0.96597 1.20359 0.80107 0.83731 0.80595 1.90351 1.70390 1.49090 1.33886 1.47699 1.41369 1.22610 1.21149 1.21442 0.89339 0.87892 1.02362 1.21824 0.96888 0.98202 0.98386 1.21530 0.95809 0.96787 0.92696 1.23386 0.95931 0.97816 0.96482 1.24085 0.95174 1.03850 0.95582 1.32060 0.72838 0.67270 0.93239 1.93482 1.52805 1.34622 1.72175 1.93423 1.58106 1.31345 1.75412 1.23203 0.96501 1.04461 0.91798 1.21749 0.93960 0.95088 1.04044 1.21959 0.97930 0.93168 0.87834 1.21809 1.00233 0.94982 0.97353 1.23449 1.00783 1.00257 0.97982 1.86332 1.27219 1.89261 1.04294 1.24237 1.01750 1.02719 0.95857 1.21188 0.98790 0.94739 0.96761 0.89272 0.92366 0.90381 0.91187 0.88782 0.88619 0.83713 0.84767 0.84676 0.84046 0.84304 0.89252 0.89293 0.91364 0.87772 0.87225 0.93373 0.90118 0.89487 0.88297 0.90512 0.89085 0.85316 0.90351 0.91183 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -19.94 13.64 -20.23 -0.28 -20.22 16 2 C 0.51 14.38 4.99 36.01 0.18 14.56 16 3 O -0.68 -21.41 17.76 -20.23 -0.36 -21.77 16 4 C -0.16 -3.54 0.42 -157.25 -0.07 -3.61 16 5 C 0.56 11.73 3.86 -10.98 -0.04 11.69 16 6 O -0.56 -12.41 12.52 5.56 0.07 -12.34 16 7 N -0.60 -10.17 2.57 -172.67 -0.44 -10.61 16 8 C 0.11 1.48 6.30 -3.66 -0.02 1.45 16 9 C -0.11 -1.26 5.25 -26.69 -0.14 -1.40 16 10 C -0.07 -0.68 0.75 -154.34 -0.12 -0.80 16 11 C -0.10 -0.56 6.41 -26.07 -0.17 -0.72 16 12 C -0.17 -1.18 2.96 -89.73 -0.27 -1.45 16 13 C 0.39 2.23 9.53 37.16 0.35 2.58 16 14 O -0.70 -11.94 16.53 -57.73 -0.95 -12.89 16 15 O -0.75 -13.23 17.78 -57.73 -1.03 -14.26 16 16 C -0.12 -1.10 6.78 -26.08 -0.18 -1.28 16 17 C -0.11 -1.62 5.02 -26.69 -0.13 -1.76 16 18 C 0.11 1.82 3.68 -3.66 -0.01 1.80 16 19 C -0.11 -1.98 4.11 -26.94 -0.11 -2.09 16 20 C -0.08 -1.22 6.15 37.17 0.23 -0.99 16 21 S -0.30 -5.12 22.33 -107.50 -2.40 -7.53 16 22 C -0.10 -1.83 6.06 37.21 0.23 -1.61 16 23 C -0.08 -1.63 4.30 -26.90 -0.12 -1.74 16 24 H 0.09 1.32 6.98 -51.93 -0.36 0.95 16 25 H 0.06 0.59 8.06 -51.93 -0.42 0.18 16 26 H 0.08 1.10 8.14 -51.93 -0.42 0.67 16 27 H 0.07 0.53 8.12 -51.93 -0.42 0.11 16 28 H 0.09 0.25 8.03 -51.93 -0.42 -0.17 16 29 H 0.10 0.52 7.34 -51.93 -0.38 0.14 16 30 H 0.15 1.35 7.19 -51.93 -0.37 0.98 16 31 H 0.13 0.25 8.14 -51.93 -0.42 -0.18 16 32 H 0.14 0.31 7.84 -51.93 -0.41 -0.09 16 33 H 0.33 5.07 8.90 45.56 0.41 5.48 16 34 H 0.32 5.13 8.90 45.56 0.41 5.54 16 35 H 0.09 1.07 8.09 -51.93 -0.42 0.65 16 36 H 0.09 0.61 7.85 -51.93 -0.41 0.20 16 37 H 0.07 0.91 7.30 -51.93 -0.38 0.53 16 38 H 0.10 2.05 6.61 -51.93 -0.34 1.70 16 39 H 0.11 2.21 2.91 -51.93 -0.15 2.06 16 40 H 0.05 0.60 7.42 -51.93 -0.39 0.21 16 41 H 0.08 1.43 4.85 -51.93 -0.25 1.18 16 42 H 0.09 1.73 8.06 -51.93 -0.42 1.31 16 43 H 0.10 1.33 8.14 -51.93 -0.42 0.90 16 44 H 0.08 1.23 6.65 -51.93 -0.35 0.88 16 45 H 0.09 1.52 8.14 -51.93 -0.42 1.10 16 46 H 0.13 2.59 4.77 -52.64 -0.25 2.34 16 47 H 0.08 1.70 8.06 -51.93 -0.42 1.29 16 48 H 0.07 1.61 8.09 -51.93 -0.42 1.19 16 LS Contribution 364.32 15.07 5.49 5.49 Total: -1.00 -42.19 364.32 -8.14 -50.33 By element: Atomic # 1 Polarization: 37.01 SS G_CDS: -7.85 Total: 29.16 kcal Atomic # 6 Polarization: 15.03 SS G_CDS: -0.38 Total: 14.64 kcal Atomic # 7 Polarization: -10.17 SS G_CDS: -0.44 Total: -10.61 kcal Atomic # 8 Polarization: -78.93 SS G_CDS: -2.55 Total: -81.48 kcal Atomic # 16 Polarization: -5.12 SS G_CDS: -2.40 Total: -7.53 kcal Total LS contribution 5.49 Total: 5.49 kcal Total: -42.19 -8.14 -50.33 kcal The number of atoms in the molecule is 48 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. REAL300009850811.mol2 49 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 6.011 kcal (2) G-P(sol) polarization free energy of solvation -42.189 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -36.178 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.137 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.326 kcal (6) G-S(sol) free energy of system = (1) + (5) -44.316 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.43 seconds