Wall clock time and date at job start Mon Jan 13 2020 18:32:25 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21919 * 1 3 3 O 1.21925 * 119.99801 * 2 1 4 4 C 1.50700 * 120.00504 * 180.02562 * 2 1 3 5 5 C 1.52565 * 109.16366 * 139.99282 * 4 2 1 6 6 C 1.53352 * 109.81660 * 193.62281 * 5 4 2 7 7 S 1.82083 * 108.15725 * 299.35270 * 6 5 4 8 8 O 1.42093 * 113.83727 * 283.71279 * 7 6 5 9 9 N 1.49354 * 107.84621 * 164.48087 * 7 6 5 10 10 C 1.32415 * 120.00092 * 180.02562 * 9 7 6 11 11 O 1.21539 * 119.99900 * 0.02562 * 10 9 7 12 12 C 1.50708 * 119.99998 * 180.02562 * 10 9 7 13 13 O 1.42902 * 109.46884 * 185.00126 * 12 10 9 14 14 C 1.50693 * 109.46995 * 65.00122 * 12 10 9 15 15 C 1.38199 * 119.99550 * 95.25646 * 14 12 10 16 16 C 1.38240 * 120.03274 * 180.25698 * 15 14 12 17 17 C 1.38341 * 120.00626 * 359.76433 * 16 15 14 18 18 Cl 1.73606 * 120.00530 * 180.02562 * 17 16 15 19 19 C 1.38346 * 119.99101 * 359.97438 * 17 16 15 20 20 C 1.38316 * 119.97419 * 359.97438 * 19 17 16 21 21 Cl 1.73599 * 120.00703 * 180.02562 * 20 19 17 22 22 C 1.82084 * 105.62045 * 49.37586 * 7 6 5 23 23 C 1.52565 * 109.16044 * 261.56941 * 4 2 1 24 24 H 1.09011 * 109.10435 * 20.78217 * 4 2 1 25 25 H 1.09004 * 109.41158 * 73.51425 * 5 4 2 26 26 H 1.08999 * 109.35844 * 313.69506 * 5 4 2 27 27 H 1.09000 * 109.72529 * 179.69574 * 6 5 4 28 28 H 1.08994 * 109.76113 * 59.03960 * 6 5 4 29 29 H 1.09002 * 109.47183 * 305.00372 * 12 10 9 30 30 H 0.96693 * 114.00280 * 300.00146 * 13 12 10 31 31 H 1.08001 * 119.98465 * 359.97435 * 15 14 12 32 32 H 1.07993 * 120.00271 * 179.74481 * 16 15 14 33 33 H 1.08002 * 120.01528 * 180.02562 * 19 17 16 34 34 H 1.09005 * 109.72466 * 70.29376 * 22 7 6 35 35 H 1.09000 * 109.72264 * 190.95817 * 22 7 6 36 36 H 1.09005 * 109.41055 * 286.48457 * 23 4 2 37 37 H 1.09005 * 109.41431 * 46.26903 * 23 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 1.9728 -1.3050 -0.0006 5 6 3.1792 -1.1863 -0.9270 6 6 3.7581 -2.5783 -1.2077 7 16 4.2812 -3.3055 0.3775 8 8 5.5001 -2.7743 0.8786 9 7 4.4822 -4.7702 0.1651 10 6 4.8673 -5.5386 1.1724 11 8 5.0567 -5.0521 2.2699 12 6 5.0707 -7.0164 0.9578 13 8 5.3687 -7.6425 2.2073 14 6 6.2156 -7.2323 0.0021 15 6 7.4871 -7.4683 0.4892 16 6 8.5389 -7.6611 -0.3869 17 6 8.3182 -7.6229 -1.7520 18 17 9.6390 -7.8658 -2.8522 19 6 7.0445 -7.3920 -2.2404 20 6 5.9924 -7.2002 -1.3633 21 17 4.3937 -6.9111 -1.9751 22 6 2.8667 -3.0942 1.5045 23 6 2.4062 -1.6336 1.4248 24 1 1.3172 -2.0954 -0.3664 25 1 3.9402 -0.5662 -0.4532 26 1 2.8700 -0.7265 -1.8656 27 1 4.6164 -2.4923 -1.8739 28 1 2.9968 -3.2081 -1.6679 29 1 4.1624 -7.4514 0.5409 30 1 6.1663 -7.3040 2.6365 31 1 7.6601 -7.4975 1.5549 32 1 9.5331 -7.8414 -0.0057 33 1 6.8717 -7.3625 -3.3061 34 1 2.0532 -3.7535 1.2015 35 1 3.1708 -3.3289 2.5245 36 1 3.2279 -0.9783 1.7138 37 1 1.5666 -1.4809 2.1031 RHF calculation, no. of doubly occupied orbitals= 63 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) Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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=WATER REAL300005730207.mol2 37 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 18:32:25 Heat of formation + Delta-G solvation = -242.872589 kcal Electronic energy + Delta-G solvation = -30598.047612 eV Core-core repulsion = 25858.928223 eV Total energy + Delta-G solvation = -4739.119389 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 378.020 amu Computer time = 2.55 seconds Orbital eigenvalues (eV) -41.61539 -40.34972 -40.18745 -37.98830 -37.63955 -37.48746 -37.24130 -37.02238 -34.96160 -34.62634 -33.15682 -32.50444 -31.98985 -29.11804 -28.28425 -24.88318 -24.00581 -23.91603 -22.93561 -21.87792 -20.14648 -19.60436 -19.15718 -18.56919 -18.10821 -17.54138 -17.29206 -17.00587 -16.87139 -16.56873 -16.15143 -15.90847 -15.77163 -15.63178 -15.05552 -14.94252 -14.84804 -14.82892 -14.73360 -14.15219 -14.03552 -13.81516 -13.65315 -13.31162 -13.19453 -13.11470 -13.00958 -12.79051 -12.54974 -12.35216 -12.06622 -11.99983 -11.96270 -11.70880 -11.57455 -11.08810 -10.96046 -10.70298 -10.42625 -10.31892 -10.00590 -9.65359 -9.58792 -1.68163 -0.19753 0.01994 0.83160 0.93619 1.29656 1.49028 1.82451 2.32486 2.80241 2.81419 3.14121 3.24113 3.36413 3.38893 3.45917 3.59778 3.67932 3.70088 3.89618 3.92869 4.02217 4.06389 4.08745 4.24873 4.29302 4.40665 4.47358 4.59465 4.63114 4.66079 4.73000 4.81337 5.00838 5.01729 5.10355 5.12570 5.28847 5.44062 6.35572 6.74993 7.97128 8.26415 Molecular weight = 378.02amu Principal moments of inertia in cm(-1) A = 0.014946 B = 0.003015 C = 0.002828 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1872.911781 B = 9285.713481 C = 9898.855987 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.738 6.738 2 C 0.481 3.519 3 O -0.729 6.729 4 C -0.171 4.171 5 C -0.103 4.103 6 C -0.441 4.441 7 S 2.265 3.735 8 O -0.977 6.977 9 N -1.097 6.097 10 C 0.519 3.481 11 O -0.600 6.600 12 C 0.164 3.836 13 O -0.539 6.539 14 C -0.112 4.112 15 C -0.092 4.092 16 C -0.105 4.105 17 C -0.028 4.028 18 Cl -0.053 7.053 19 C -0.109 4.109 20 C -0.005 4.005 21 Cl -0.031 7.031 22 C -0.549 4.549 23 C -0.097 4.097 24 H 0.110 0.890 25 H 0.074 0.926 26 H 0.108 0.892 27 H 0.184 0.816 28 H 0.193 0.807 29 H 0.153 0.847 30 H 0.390 0.610 31 H 0.158 0.842 32 H 0.163 0.837 33 H 0.160 0.840 34 H 0.169 0.831 35 H 0.138 0.862 36 H 0.066 0.934 37 H 0.080 0.920 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.027 -23.524 -6.389 28.636 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 -0.656 6.656 2 C 0.320 3.680 3 O -0.646 6.646 4 C -0.192 4.192 5 C -0.142 4.142 6 C -0.580 4.580 7 S 2.467 3.533 8 O -0.963 6.963 9 N -1.004 6.004 10 C 0.305 3.695 11 O -0.482 6.482 12 C 0.098 3.902 13 O -0.346 6.346 14 C -0.114 4.114 15 C -0.110 4.110 16 C -0.123 4.123 17 C -0.055 4.055 18 Cl -0.024 7.024 19 C -0.128 4.128 20 C -0.033 4.033 21 Cl -0.002 7.002 22 C -0.684 4.684 23 C -0.137 4.137 24 H 0.128 0.872 25 H 0.093 0.907 26 H 0.126 0.874 27 H 0.202 0.798 28 H 0.211 0.789 29 H 0.170 0.830 30 H 0.241 0.759 31 H 0.176 0.824 32 H 0.181 0.819 33 H 0.178 0.822 34 H 0.187 0.813 35 H 0.156 0.844 36 H 0.085 0.915 37 H 0.099 0.901 Dipole moment (debyes) X Y Z Total from point charges 15.129 -23.250 -6.259 28.436 hybrid contribution -0.088 0.873 0.689 1.116 sum 15.041 -22.377 -5.570 27.531 Atomic orbital electron populations 1.90620 1.20247 1.91433 1.63311 1.18905 0.85855 0.88147 0.75111 1.90616 1.74245 1.37014 1.62758 1.22264 0.99181 1.01961 0.95788 1.21376 0.96698 0.93580 1.02555 1.29121 1.14603 1.05041 1.09235 1.14150 0.79381 0.77768 0.81989 1.93470 1.40082 1.83351 1.79400 1.70754 1.63329 1.20862 1.45448 1.20846 0.73433 0.92572 0.82656 1.90884 1.52882 1.75703 1.28773 1.20416 0.98141 0.87728 0.83872 1.86611 1.51066 1.62714 1.34196 1.20165 0.96052 1.02103 0.93083 1.21128 0.90421 0.97763 1.01732 1.21339 1.01086 0.99276 0.90632 1.20937 0.89304 1.03743 0.91526 1.98393 1.46210 1.95041 1.62787 1.21080 0.89690 1.00694 1.01381 1.20579 0.88416 1.01992 0.92269 1.98392 1.20850 1.93988 1.86942 1.30050 1.17878 1.04344 1.16117 1.21171 1.02701 0.92403 0.97376 0.87180 0.90748 0.87360 0.79827 0.78906 0.82979 0.75925 0.82421 0.81931 0.82220 0.81335 0.84426 0.91482 0.90087 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.74 -49.93 18.00 19.06 0.34 -49.59 16 2 C 0.48 28.72 6.85 71.24 0.49 29.20 16 3 O -0.73 -48.46 17.44 19.04 0.33 -48.12 16 4 C -0.17 -6.92 2.27 -11.83 -0.03 -6.95 16 5 C -0.10 -3.29 4.68 30.57 0.14 -3.14 16 6 C -0.44 -8.95 6.53 72.10 0.47 -8.48 16 7 S 2.27 63.45 3.79 -56.49 -0.21 63.23 16 8 O -0.98 -37.62 17.27 -132.91 -2.29 -39.91 16 9 N -1.10 -28.87 8.75 -176.98 -1.55 -30.42 16 10 C 0.52 15.29 6.73 88.02 0.59 15.88 16 11 O -0.60 -21.62 14.74 23.29 0.34 -21.28 16 12 C 0.16 3.81 3.23 29.10 0.09 3.90 16 13 O -0.54 -12.18 12.64 -130.02 -1.64 -13.82 16 14 C -0.11 -2.33 5.01 -19.84 -0.10 -2.43 16 15 C -0.09 -1.59 9.30 22.26 0.21 -1.38 16 16 C -0.10 -1.59 9.83 22.29 0.22 -1.37 16 17 C -0.03 -0.46 6.32 22.32 0.14 -0.32 16 18 Cl -0.05 -0.78 28.96 -2.72 -0.08 -0.86 16 19 C -0.11 -1.85 9.62 22.31 0.21 -1.63 16 20 C -0.01 -0.10 6.29 22.32 0.14 0.04 16 21 Cl -0.03 -0.57 26.03 -2.72 -0.07 -0.64 16 22 C -0.55 -15.51 6.07 72.10 0.44 -15.07 16 23 C -0.10 -3.59 5.09 30.57 0.16 -3.43 16 24 H 0.11 3.78 8.01 -2.38 -0.02 3.76 16 25 H 0.07 2.57 8.00 -2.38 -0.02 2.55 16 26 H 0.11 3.42 8.05 -2.39 -0.02 3.40 16 27 H 0.18 2.58 8.14 -2.39 -0.02 2.56 16 28 H 0.19 2.42 8.14 -2.39 -0.02 2.40 16 29 H 0.15 3.20 7.12 -2.39 -0.02 3.18 16 30 H 0.39 7.06 7.07 -74.06 -0.52 6.54 16 31 H 0.16 2.04 6.40 -2.91 -0.02 2.02 16 32 H 0.16 1.68 8.06 -2.91 -0.02 1.65 16 33 H 0.16 2.14 8.06 -2.91 -0.02 2.12 16 34 H 0.17 3.63 8.14 -2.38 -0.02 3.61 16 35 H 0.14 4.04 7.65 -2.39 -0.02 4.02 16 36 H 0.07 2.58 8.00 -2.38 -0.02 2.56 16 37 H 0.08 3.15 8.05 -2.38 -0.02 3.13 16 Total: -1.00 -90.65 344.33 -2.43 -93.09 By element: Atomic # 1 Polarization: 44.28 SS G_CDS: -0.78 Total: 43.50 kcal Atomic # 6 Polarization: 1.64 SS G_CDS: 3.18 Total: 4.82 kcal Atomic # 7 Polarization: -28.87 SS G_CDS: -1.55 Total: -30.42 kcal Atomic # 8 Polarization: -169.81 SS G_CDS: -2.92 Total: -172.73 kcal Atomic # 16 Polarization: 63.45 SS G_CDS: -0.21 Total: 63.23 kcal Atomic # 17 Polarization: -1.35 SS G_CDS: -0.15 Total: -1.50 kcal Total: -90.65 -2.43 -93.09 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. REAL300005730207.mol2 37 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 -149.785 kcal (2) G-P(sol) polarization free energy of solvation -90.653 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -240.438 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.434 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -93.088 kcal (6) G-S(sol) free energy of system = (1) + (5) -242.873 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.55 seconds