Wall clock time and date at job start Wed Jan 15 2020 12:53:50 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 1.21285 * 1 3 3 C 1.50690 * 119.99802 * 2 1 4 4 C 1.52997 * 109.47490 * 0.02562 * 3 2 1 5 5 O 1.42662 * 109.46873 * 65.12444 * 4 3 2 6 Xx 1.42104 * 108.78427 * 119.96403 * 5 4 3 7 6 O 1.42005 * 126.48073 * 180.02562 * 6 5 4 8 7 C 1.57029 * 107.04392 * 0.02562 * 6 5 4 9 8 C 1.39094 * 132.97429 * 180.02562 * 8 6 5 10 9 C 1.38062 * 119.71201 * 180.25549 * 9 8 6 11 10 C 1.38405 * 120.05404 * 359.52830 * 10 9 8 12 11 C 1.38364 * 120.37999 * 0.45429 * 11 10 9 13 12 C 1.37975 * 120.07587 * 359.78214 * 12 11 10 14 13 N 1.34772 * 119.99659 * 180.02562 * 2 1 3 15 14 C 1.46500 * 120.00388 * 359.97438 * 14 2 1 16 15 C 1.55156 * 111.00612 * 158.18383 * 15 14 2 17 16 C 1.54328 * 102.94450 * 153.57605 * 16 15 14 18 17 N 1.47027 * 107.26781 * 337.80609 * 17 16 15 19 18 C 1.34779 * 125.64510 * 178.99740 * 18 17 16 20 19 O 1.21592 * 120.00026 * 179.97438 * 19 18 17 21 20 C 1.47512 * 120.00021 * 359.97376 * 19 18 17 22 21 N 1.31173 * 122.58030 * 359.71242 * 21 19 18 23 22 S 1.56192 * 108.93455 * 179.85172 * 22 21 19 24 23 N 1.69341 * 97.40149 * 0.35759 * 23 22 21 25 24 C 1.30926 * 106.29461 * 359.79051 * 24 23 22 26 25 O 1.35793 * 123.73234 * 180.02562 * 25 24 23 27 26 C 1.47466 * 108.72163 * 358.97240 * 18 17 16 28 27 H 1.09001 * 109.47122 * 239.99933 * 3 2 1 29 28 H 1.09002 * 109.46805 * 120.00896 * 3 2 1 30 29 H 1.08998 * 109.49569 * 305.07376 * 4 3 2 31 30 H 0.96698 * 113.99655 * 359.97438 * 7 6 5 32 31 H 1.08002 * 120.14129 * 359.97135 * 9 8 6 33 32 H 1.07996 * 119.97586 * 179.72293 * 10 9 8 34 33 H 1.08003 * 119.80641 * 180.21717 * 11 10 9 35 34 H 1.08001 * 119.96036 * 179.76500 * 12 11 10 36 35 H 0.96999 * 119.99996 * 179.97438 * 14 2 1 37 36 H 1.08994 * 110.88589 * 34.29623 * 15 14 2 38 37 H 1.09007 * 110.71765 * 271.93497 * 16 15 14 39 38 H 1.08999 * 110.72332 * 35.21049 * 16 15 14 40 39 H 1.08993 * 109.88326 * 97.21948 * 17 16 15 41 40 H 1.08997 * 109.87960 * 218.23239 * 17 16 15 42 41 H 1.08999 * 110.34895 * 265.25404 * 27 18 17 43 42 H 1.09007 * 110.39810 * 142.91731 * 27 18 17 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3050 0.0000 4 6 0.9721 2.4680 0.0006 5 8 0.2335 2.4615 1.2212 6 8 -0.0908 4.0774 3.1497 7 6 1.4358 4.5355 1.0065 8 6 2.0013 5.7978 1.1532 9 6 2.8392 6.2904 0.1727 10 6 3.1217 5.5259 -0.9459 11 6 2.5612 4.2697 -1.0948 12 6 1.7186 3.7690 -0.1237 13 7 1.8866 -1.1672 -0.0005 14 6 1.1541 -2.4359 -0.0005 15 6 2.0404 -3.5898 -0.5394 16 6 1.4367 -4.8363 0.1414 17 7 0.7184 -4.3749 1.3384 18 6 0.0364 -5.1595 2.1963 19 8 -0.5218 -4.6672 3.1578 20 6 -0.0329 -6.6153 1.9687 21 7 0.5453 -7.1986 0.9459 22 16 0.2734 -8.7349 1.0184 23 7 -0.6560 -8.7255 2.4339 24 6 -0.7228 -7.4766 2.8211 25 8 -1.3898 -7.0656 3.9303 26 6 0.8680 -2.9118 1.4456 27 1 2.5929 1.3628 -0.8900 28 1 2.5930 1.3627 0.8899 29 1 0.2866 2.3610 -0.8400 30 1 -0.6727 3.4144 3.5458 31 1 1.7822 6.3918 2.0282 32 1 3.2770 7.2718 0.2801 33 1 3.7805 5.9138 -1.7089 34 1 2.7834 3.6804 -1.9722 35 1 2.8566 -1.1673 -0.0009 36 1 0.2311 -2.3517 -0.5739 37 1 1.9583 -3.6650 -1.6238 38 1 3.0789 -3.4512 -0.2388 39 1 0.7438 -5.3313 -0.5389 40 1 2.2322 -5.5250 0.4260 41 1 1.7040 -2.6632 2.0993 42 1 -0.0526 -2.4620 1.8178 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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=WATER REAL300031996083.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 12:53:50 Heat of formation + Delta-G solvation = 23.885824 kcal Electronic energy + Delta-G solvation = -32683.099955 eV Core-core repulsion = 27796.772010 eV Total energy + Delta-G solvation = -4886.327945 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 14.70 seconds Orbital eigenvalues (eV) -41.70544 -41.21969 -40.66272 -39.68500 -38.41856 -36.80450 -35.51563 -34.70717 -32.80169 -32.59325 -32.44667 -31.94039 -31.79454 -30.84878 -29.58236 -27.39320 -25.65739 -24.46243 -23.58849 -22.55956 -22.16337 -21.64257 -21.27925 -20.32351 -19.65485 -18.62991 -18.10268 -17.79799 -17.37983 -17.15792 -16.79650 -16.69432 -16.29763 -16.02379 -15.95285 -15.43605 -15.28746 -15.23743 -15.13497 -14.92665 -14.58232 -14.52344 -14.27324 -14.01956 -13.98968 -13.76796 -13.66365 -13.56083 -12.87782 -12.86297 -12.63447 -12.62586 -12.43785 -12.23781 -11.86382 -11.30762 -11.12171 -11.08752 -11.03670 -11.00570 -10.66359 -10.60484 -10.33982 -10.28389 -9.93777 -9.80982 -9.78634 -8.60064 -6.84531 -2.82190 -0.57380 -0.48383 -0.29671 0.70293 1.27155 1.46727 1.56938 1.74869 2.09263 2.24976 2.41549 2.79656 2.88313 3.30608 3.38062 3.51189 3.64893 3.74127 3.80246 3.84215 3.93542 3.95473 3.98552 4.09368 4.17175 4.27469 4.31463 4.39411 4.54223 4.55853 4.58066 4.70619 4.75746 4.77794 4.82597 4.92358 4.93736 5.02912 5.10825 5.28439 5.32228 5.43415 5.46628 6.11509 6.37501 6.46886 6.53671 7.03900 7.08675 7.27752 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.020618 B = 0.001734 C = 0.001624 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1357.739746 B =16142.877821 C =17237.658116 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.583 6.583 2 C 0.507 3.493 3 C -0.146 4.146 4 C 0.107 3.893 5 O -0.458 6.458 6 O -0.803 6.803 7 C 0.259 3.741 8 C -0.123 4.123 9 C -0.046 4.046 10 C -0.067 4.067 11 C -0.055 4.055 12 C -0.074 4.074 13 N -0.700 5.700 14 C 0.146 3.854 15 C -0.109 4.109 16 C 0.109 3.891 17 N -0.607 5.607 18 C 0.607 3.393 19 O -0.566 6.566 20 C -0.084 4.084 21 N -0.455 5.455 22 S 0.523 5.477 23 N -0.642 5.642 24 C 0.356 3.644 25 O -0.735 6.735 26 C 0.094 3.906 27 H 0.166 0.834 28 H 0.108 0.892 29 H 0.113 0.887 30 H 0.320 0.680 31 H 0.173 0.827 32 H 0.215 0.785 33 H 0.216 0.784 34 H 0.216 0.784 35 H 0.425 0.575 36 H 0.085 0.915 37 H 0.125 0.875 38 H 0.118 0.882 39 H 0.071 0.929 40 H 0.081 0.919 41 H 0.078 0.922 42 H 0.034 0.966 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 27.626 31.975 -28.098 50.745 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 -0.462 6.462 2 C 0.296 3.704 3 C -0.186 4.186 4 C 0.043 3.957 5 O -0.405 6.405 6 O -0.631 6.631 7 C 0.252 3.748 8 C -0.141 4.141 9 C -0.062 4.062 10 C -0.084 4.084 11 C -0.072 4.072 12 C -0.075 4.075 13 N -0.354 5.354 14 C 0.039 3.961 15 C -0.147 4.147 16 C -0.013 4.013 17 N -0.342 5.342 18 C 0.392 3.608 19 O -0.444 6.444 20 C -0.272 4.272 21 N -0.305 5.305 22 S 0.563 5.437 23 N -0.515 5.515 24 C 0.140 3.860 25 O -0.648 6.648 26 C -0.030 4.030 27 H 0.184 0.816 28 H 0.126 0.874 29 H 0.129 0.871 30 H 0.152 0.848 31 H 0.191 0.809 32 H 0.232 0.768 33 H 0.233 0.767 34 H 0.233 0.767 35 H 0.265 0.735 36 H 0.103 0.897 37 H 0.144 0.856 38 H 0.136 0.864 39 H 0.089 0.911 40 H 0.099 0.901 41 H 0.096 0.904 42 H 0.053 0.947 Dipole moment (debyes) X Y Z Total from point charges 27.015 31.359 -28.320 50.152 hybrid contribution -2.417 -0.163 3.337 4.124 sum 24.598 31.196 -24.982 46.929 Atomic orbital electron populations 1.90789 1.16956 1.88184 1.50237 1.21313 0.87896 0.86878 0.74361 1.22334 0.98857 0.89210 1.08167 1.20587 0.93103 0.89527 0.92479 1.95209 1.56217 1.60535 1.28506 1.93349 1.69875 1.43722 1.56199 1.30131 0.82655 0.92142 0.69901 1.22309 0.96560 0.91103 1.04082 1.22072 0.92821 1.02508 0.88844 1.22387 0.96649 0.91341 0.97993 1.21790 0.91551 0.97272 0.96590 1.22376 0.99371 0.95235 0.90481 1.45626 1.11033 1.03494 1.75228 1.21781 0.97285 0.84512 0.92536 1.22989 0.99999 0.89049 1.02641 1.22295 0.96279 0.97884 0.84876 1.48142 1.51681 1.07473 1.26889 1.16827 0.78285 0.83977 0.81715 1.90783 1.47451 1.74603 1.31514 1.22286 1.10031 0.97384 0.97475 1.72139 1.21475 1.14053 1.22881 1.80876 1.39785 1.01349 1.21715 1.77056 1.34389 1.22395 1.17667 1.21102 0.87749 0.86271 0.90898 1.93848 1.58320 1.83429 1.29188 1.22685 1.00909 0.79343 1.00112 0.81635 0.87356 0.87064 0.84832 0.80948 0.76841 0.76741 0.76744 0.73548 0.89671 0.85642 0.86419 0.91078 0.90085 0.90393 0.94692 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 158. 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 -0.58 -21.88 15.12 10.65 0.16 -21.72 16 2 C 0.51 11.96 7.71 87.65 0.68 12.63 16 3 C -0.15 -1.87 5.39 29.84 0.16 -1.71 16 4 C 0.11 2.14 3.12 29.79 0.09 2.23 16 5 O -0.46 -17.72 13.93 -121.96 -1.70 -19.41 16 6 O -0.80 -38.32 18.54 -128.58 -2.38 -40.70 16 7 C 0.26 4.21 10.28 22.77 0.23 4.44 16 8 C -0.12 -0.59 10.09 22.43 0.23 -0.37 16 9 C -0.05 0.35 10.04 22.27 0.22 0.57 16 10 C -0.07 0.76 10.04 22.34 0.22 0.98 16 11 C -0.06 0.34 10.04 22.24 0.22 0.57 16 12 C -0.07 -0.60 5.57 -19.69 -0.11 -0.71 16 13 N -0.70 -12.03 5.21 -435.98 -2.27 -14.31 16 14 C 0.15 3.56 3.37 46.38 0.16 3.72 16 15 C -0.11 -1.75 6.59 31.78 0.21 -1.54 16 16 C 0.11 3.13 5.46 86.73 0.47 3.60 16 17 N -0.61 -25.41 3.33 -815.44 -2.71 -28.12 16 18 C 0.61 34.49 7.84 86.69 0.68 35.17 16 19 O -0.57 -38.50 15.98 13.48 0.22 -38.29 16 20 C -0.08 -4.84 6.62 41.98 0.28 -4.56 16 21 N -0.46 -20.58 8.35 -77.92 -0.65 -21.23 16 22 S 0.52 22.32 24.20 -56.49 -1.37 20.95 16 23 N -0.64 -38.49 12.18 -177.23 -2.16 -40.64 16 24 C 0.36 24.24 8.19 85.12 0.70 24.93 16 25 O -0.74 -60.04 17.64 -73.74 -1.30 -61.34 16 26 C 0.09 3.43 6.60 86.85 0.57 4.01 16 27 H 0.17 -0.20 8.14 -2.39 -0.02 -0.22 16 28 H 0.11 1.33 8.14 -2.39 -0.02 1.32 16 29 H 0.11 2.27 7.95 -2.39 -0.02 2.25 16 30 H 0.32 15.30 9.30 -74.06 -0.69 14.61 16 31 H 0.17 0.95 8.06 -2.91 -0.02 0.92 16 32 H 0.21 -3.34 8.06 -2.91 -0.02 -3.37 16 33 H 0.22 -4.37 8.06 -2.91 -0.02 -4.39 16 34 H 0.22 -3.13 8.06 -2.91 -0.02 -3.15 16 35 H 0.43 3.04 8.54 -92.71 -0.79 2.25 16 36 H 0.09 2.51 7.63 -2.39 -0.02 2.49 16 37 H 0.13 1.25 8.14 -2.38 -0.02 1.23 16 38 H 0.12 1.12 8.00 -2.39 -0.02 1.10 16 39 H 0.07 2.14 7.51 -2.39 -0.02 2.12 16 40 H 0.08 2.28 7.64 -2.39 -0.02 2.26 16 41 H 0.08 2.63 8.14 -2.39 -0.02 2.61 16 42 H 0.03 1.61 8.04 -2.38 -0.02 1.59 16 Total: -1.00 -146.32 380.83 -10.92 -157.24 By element: Atomic # 1 Polarization: 25.37 SS G_CDS: -1.76 Total: 23.60 kcal Atomic # 6 Polarization: 78.95 SS G_CDS: 5.02 Total: 83.97 kcal Atomic # 7 Polarization: -96.51 SS G_CDS: -7.80 Total: -104.30 kcal Atomic # 8 Polarization: -176.45 SS G_CDS: -5.01 Total: -181.46 kcal Atomic # 16 Polarization: 22.32 SS G_CDS: -1.37 Total: 20.95 kcal Total: -146.32 -10.92 -157.24 kcal The number of atoms in the molecule is 42 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. REAL300031996083.mol2 43 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 181.125 kcal (2) G-P(sol) polarization free energy of solvation -146.324 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 34.801 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -10.915 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -157.239 kcal (6) G-S(sol) free energy of system = (1) + (5) 23.886 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.70 seconds