Wall clock time and date at job start Mon Jan 13 2020 22:07:34 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 1.21924 * 1 3 3 O 1.21919 * 120.00307 * 2 1 4 4 C 1.50699 * 119.99792 * 180.02562 * 2 1 3 5 5 C 1.50700 * 109.24346 * 359.97438 * 4 2 1 6 6 O 1.21285 * 119.99889 * 111.98415 * 5 4 2 7 7 N 1.34780 * 119.99844 * 291.99266 * 5 4 2 8 8 C 1.47019 * 125.64984 * 354.48139 * 7 5 4 9 9 C 1.54318 * 107.27081 * 178.96235 * 8 7 5 10 10 C 1.55158 * 102.94292 * 337.80950 * 9 8 7 11 11 C 1.52999 * 111.00234 * 153.57703 * 10 9 8 12 Xx 1.57005 * 109.47306 * 72.79992 * 11 10 9 13 12 O 1.42003 * 119.99828 * 149.99595 * 12 11 10 14 13 O 1.41993 * 120.00087 * 330.00247 * 12 11 10 15 14 C 1.47428 * 125.64672 * 174.50728 * 7 5 4 16 15 C 1.52588 * 109.24419 * 119.44013 * 4 2 1 17 16 C 1.52969 * 110.02738 * 190.29072 * 16 4 2 18 17 S 1.81669 * 108.97440 * 296.32028 * 17 16 4 19 18 O 1.42104 * 108.66103 * 299.97108 * 18 17 16 20 19 O 1.42095 * 108.74877 * 168.65948 * 18 17 16 21 20 C 1.81667 * 101.30797 * 54.29695 * 18 17 16 22 21 C 1.52588 * 109.24420 * 240.55621 * 4 2 1 23 22 H 1.08998 * 109.88298 * 298.38526 * 8 7 5 24 23 H 1.08997 * 109.87878 * 59.54582 * 8 7 5 25 24 H 1.09002 * 110.71819 * 96.17038 * 9 8 7 26 25 H 1.09000 * 110.72223 * 219.44266 * 9 8 7 27 26 H 1.08998 * 111.00011 * 277.42570 * 10 9 8 28 27 H 1.08999 * 109.47269 * 192.80170 * 11 10 9 29 28 H 1.09007 * 109.47224 * 312.80081 * 11 10 9 30 29 H 0.96696 * 113.99962 * 179.97438 * 13 12 11 31 30 H 0.96703 * 114.00039 * 180.02562 * 14 12 11 32 31 H 1.08997 * 110.36704 * 322.94789 * 15 7 5 33 32 H 1.09005 * 110.36256 * 85.26771 * 15 7 5 34 33 H 1.09003 * 109.38677 * 310.40709 * 16 4 2 35 34 H 1.09008 * 109.38665 * 70.08636 * 16 4 2 36 35 H 1.09000 * 109.55948 * 176.47064 * 17 16 4 37 36 H 1.09000 * 109.56275 * 56.16942 * 17 16 4 38 37 H 1.09001 * 109.54995 * 185.84602 * 21 18 17 39 38 H 1.08998 * 109.54930 * 65.55793 * 21 18 17 40 39 H 1.09004 * 109.38568 * 289.91343 * 22 4 2 41 40 H 1.09002 * 109.38667 * 49.59521 * 22 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 1.8289 1.0558 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 0.9888 -2.4466 -0.0005 6 8 0.8904 -3.1625 -0.9746 7 7 0.2182 -2.6719 1.0821 8 6 0.3129 -1.9594 2.3646 9 6 -0.7800 -2.5345 3.2900 10 6 -1.7971 -3.1443 2.2895 11 6 -2.5829 -4.2876 2.9346 12 8 -4.8329 -4.3793 4.2151 13 8 -3.3206 -2.4883 4.6461 14 6 -0.8590 -3.6741 1.1764 15 6 2.8374 -1.3861 -1.2552 16 6 3.4097 -2.7966 -1.4069 17 16 4.5091 -3.1421 -0.0025 18 8 5.5605 -2.1860 -0.0022 19 8 4.8282 -4.5267 -0.0022 20 6 3.4105 -2.7984 1.4029 21 6 2.8374 -1.3872 1.2539 22 1 1.2959 -2.1211 2.8068 23 1 0.1445 -0.8937 2.2098 24 1 -0.3680 -3.3067 3.9398 25 1 -1.2443 -1.7422 3.8772 26 1 -2.4702 -2.3796 1.9019 27 1 -3.1176 -4.8417 2.1632 28 1 -1.8938 -4.9563 3.4506 29 1 -5.4007 -3.9418 4.8641 30 1 -4.0127 -2.2061 5.2597 31 1 -1.3953 -3.7448 0.2302 32 1 -0.4501 -4.6453 1.4553 33 1 2.2308 -1.1470 -2.1287 34 1 3.6554 -0.6698 -1.1777 35 1 3.9741 -2.8633 -2.3370 36 1 2.5956 -3.5213 -1.4198 37 1 3.9754 -2.8664 2.3326 38 1 2.5964 -3.5231 1.4153 39 1 3.6554 -0.6708 1.1770 40 1 2.2309 -1.1489 2.1277 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) 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 REAL300009850742.mol2 41 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 22:07:34 Heat of formation + Delta-G solvation = -123.867781 kcal Electronic energy + Delta-G solvation = -29880.616748 eV Core-core repulsion = 25444.378059 eV Total energy + Delta-G solvation = -4436.238690 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 321.120 amu Computer time = 3.46 seconds Orbital eigenvalues (eV) -40.91717 -38.52720 -37.23837 -36.83692 -35.85820 -35.18130 -33.43888 -32.58314 -31.67283 -31.38153 -31.08796 -29.88679 -28.35356 -26.30629 -23.90464 -23.18217 -21.64518 -20.83639 -19.98197 -18.64790 -18.52135 -16.88647 -16.55682 -16.28545 -16.11962 -15.70492 -15.32666 -14.84596 -14.55561 -14.49387 -14.18792 -14.00675 -13.75791 -13.66777 -13.39401 -13.31692 -13.13944 -12.96013 -12.72586 -12.56118 -12.29222 -11.99121 -11.97246 -11.86765 -11.75606 -11.66954 -11.48201 -11.18652 -11.01088 -10.89038 -10.52501 -9.84560 -9.72178 -9.70587 -9.33423 -8.69278 -8.54282 -8.03864 -7.90430 -7.52179 -5.07344 -1.50495 0.22463 2.73170 2.83034 3.02652 3.53440 3.70076 3.78066 3.83737 4.09543 4.13848 4.38201 4.53514 4.71693 4.75586 4.80575 4.96216 4.98249 5.03775 5.09112 5.18391 5.31524 5.41205 5.53001 5.56472 5.68382 5.73335 5.80090 5.92308 6.05361 6.15147 6.20097 6.24683 6.36257 6.46493 6.55978 7.56117 7.74300 7.93116 8.35667 10.07332 10.44909 Molecular weight = 321.12amu Principal moments of inertia in cm(-1) A = 0.017656 B = 0.004799 C = 0.004323 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1585.480683 B = 5833.732967 C = 6474.782176 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.673 6.673 2 C 0.519 3.481 3 O -0.669 6.669 4 C -0.165 4.165 5 C 0.574 3.426 6 O -0.546 6.546 7 N -0.599 5.599 8 C 0.081 3.919 9 C -0.116 4.116 10 C -0.167 4.167 11 C 0.394 3.606 12 O -0.746 6.746 13 O -0.694 6.694 14 C 0.137 3.863 15 C -0.066 4.066 16 C -0.614 4.614 17 S 2.408 3.592 18 O -0.940 6.940 19 O -0.955 6.955 20 C -0.611 4.611 21 C -0.100 4.100 22 H 0.082 0.918 23 H 0.097 0.903 24 H 0.079 0.921 25 H 0.107 0.893 26 H 0.137 0.863 27 H 0.143 0.857 28 H 0.141 0.859 29 H 0.324 0.676 30 H 0.327 0.673 31 H 0.099 0.901 32 H 0.076 0.924 33 H 0.087 0.913 34 H 0.093 0.907 35 H 0.130 0.870 36 H 0.165 0.835 37 H 0.136 0.864 38 H 0.124 0.876 39 H 0.101 0.899 40 H 0.100 0.900 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.590 -11.131 4.155 11.987 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 -0.587 6.587 2 C 0.350 3.650 3 O -0.582 6.582 4 C -0.171 4.171 5 C 0.366 3.634 6 O -0.426 6.426 7 N -0.333 5.333 8 C -0.041 4.041 9 C -0.153 4.153 10 C -0.186 4.186 11 C 0.351 3.649 12 O -0.576 6.576 13 O -0.524 6.524 14 C 0.013 3.987 15 C -0.104 4.104 16 C -0.745 4.745 17 S 2.591 3.409 18 O -0.937 6.937 19 O -0.952 6.952 20 C -0.740 4.740 21 C -0.138 4.138 22 H 0.100 0.900 23 H 0.115 0.885 24 H 0.098 0.902 25 H 0.125 0.875 26 H 0.155 0.845 27 H 0.160 0.840 28 H 0.159 0.841 29 H 0.158 0.842 30 H 0.162 0.838 31 H 0.117 0.883 32 H 0.094 0.906 33 H 0.106 0.894 34 H 0.112 0.888 35 H 0.148 0.852 36 H 0.182 0.818 37 H 0.155 0.845 38 H 0.142 0.858 39 H 0.119 0.881 40 H 0.118 0.882 Dipole moment (debyes) X Y Z Total from point charges 3.318 -11.967 2.568 12.681 hybrid contribution -1.973 0.573 1.239 2.399 sum 1.345 -11.394 3.806 12.088 Atomic orbital electron populations 1.90726 1.16770 1.89457 1.61792 1.17459 0.86063 0.84222 0.77224 1.90721 1.73742 1.32097 1.61679 1.22539 0.97085 1.01340 0.96148 1.20125 0.80234 0.83248 0.79830 1.90449 1.69482 1.49504 1.33131 1.48054 1.34177 1.37074 1.13971 1.22688 0.99011 0.99850 0.82594 1.22822 0.93707 1.02506 0.96290 1.23627 0.97699 1.00139 0.97106 1.31576 0.72445 0.87656 0.73267 1.93430 1.47345 1.52736 1.64056 1.93444 1.40888 1.52404 1.65679 1.21873 0.87820 0.92391 0.96599 1.20806 0.99556 0.92046 0.98030 1.30587 1.16865 1.09151 1.17859 1.08206 0.77843 0.74985 0.79859 1.93567 1.51163 1.63064 1.85922 1.93544 1.83121 1.32244 1.86325 1.30346 1.16247 1.07023 1.20409 1.21464 1.01002 0.92235 0.99122 0.89972 0.88528 0.90204 0.87471 0.84515 0.83956 0.84147 0.84197 0.83832 0.88262 0.90570 0.89409 0.88845 0.85172 0.81755 0.84532 0.85761 0.88061 0.88229 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 46. 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 -20.02 15.60 -20.23 -0.32 -20.34 16 2 C 0.52 14.13 5.70 36.01 0.21 14.34 16 3 O -0.67 -20.46 17.76 -20.22 -0.36 -20.82 16 4 C -0.17 -3.40 0.42 -157.24 -0.07 -3.47 16 5 C 0.57 10.85 3.92 -10.98 -0.04 10.81 16 6 O -0.55 -10.76 13.60 5.55 0.08 -10.68 16 7 N -0.60 -9.12 2.75 -170.53 -0.47 -9.59 16 8 C 0.08 1.13 4.82 -3.07 -0.01 1.12 16 9 C -0.12 -1.23 5.66 -24.90 -0.14 -1.37 16 10 C -0.17 -1.53 3.05 -88.48 -0.27 -1.80 16 11 C 0.39 2.50 9.02 37.16 0.34 2.84 16 12 O -0.75 -13.07 17.78 -57.73 -1.03 -14.10 16 13 O -0.69 -11.36 15.26 -57.73 -0.88 -12.24 16 14 C 0.14 1.37 6.36 -2.53 -0.02 1.35 16 15 C -0.07 -1.25 4.23 -26.96 -0.11 -1.37 16 16 C -0.61 -9.57 5.98 37.14 0.22 -9.35 16 17 S 2.41 36.27 5.30 -107.50 -0.57 35.70 16 18 O -0.94 -16.67 17.94 -57.82 -1.04 -17.71 16 19 O -0.96 -16.20 18.10 -57.82 -1.05 -17.25 16 20 C -0.61 -8.02 5.55 37.18 0.21 -7.81 16 21 C -0.10 -1.68 3.85 -26.92 -0.10 -1.78 16 22 H 0.08 0.98 5.31 -51.93 -0.28 0.70 16 23 H 0.10 1.77 6.28 -51.93 -0.33 1.45 16 24 H 0.08 0.61 7.91 -51.93 -0.41 0.20 16 25 H 0.11 1.39 6.96 -51.93 -0.36 1.03 16 26 H 0.14 1.60 8.14 -51.93 -0.42 1.18 16 27 H 0.14 0.40 8.14 -51.93 -0.42 -0.02 16 28 H 0.14 0.29 7.97 -51.93 -0.41 -0.12 16 29 H 0.32 5.10 8.90 45.56 0.41 5.51 16 30 H 0.33 4.91 8.90 45.56 0.41 5.31 16 31 H 0.10 1.03 8.09 -51.93 -0.42 0.61 16 32 H 0.08 0.47 8.04 -51.93 -0.42 0.05 16 33 H 0.09 1.78 8.09 -51.93 -0.42 1.36 16 34 H 0.09 1.76 8.01 -51.92 -0.42 1.34 16 35 H 0.13 1.69 8.14 -51.93 -0.42 1.27 16 36 H 0.17 2.65 4.91 -51.97 -0.26 2.39 16 37 H 0.14 1.35 8.14 -51.93 -0.42 0.93 16 38 H 0.12 1.48 6.54 -51.93 -0.34 1.14 16 39 H 0.10 1.75 8.01 -51.93 -0.42 1.33 16 40 H 0.10 1.56 4.44 -51.93 -0.23 1.33 16 LS Contribution 323.60 15.07 4.88 4.88 Total: -1.00 -45.51 323.60 -6.14 -51.65 By element: Atomic # 1 Polarization: 32.59 SS G_CDS: -5.58 Total: 27.01 kcal Atomic # 6 Polarization: 3.29 SS G_CDS: 0.20 Total: 3.49 kcal Atomic # 7 Polarization: -9.12 SS G_CDS: -0.47 Total: -9.59 kcal Atomic # 8 Polarization: -108.54 SS G_CDS: -4.59 Total: -113.13 kcal Atomic # 16 Polarization: 36.27 SS G_CDS: -0.57 Total: 35.70 kcal Total LS contribution 4.88 Total: 4.88 kcal Total: -45.51 -6.14 -51.65 kcal The number of atoms in the molecule is 40 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. REAL300009850742.mol2 41 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 -72.219 kcal (2) G-P(sol) polarization free energy of solvation -45.511 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -117.730 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.138 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.649 kcal (6) G-S(sol) free energy of system = (1) + (5) -123.868 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.47 seconds