Wall clock time and date at job start Mon Jan 20 2020 12:31:01 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= 0 * 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 N 2 2 C 1.13603 * 1 3 3 C 1.47192 * 179.97438 * 2 1 4 4 C 1.53002 * 109.47473 * 251.60917 * 3 2 1 5 5 C 1.52990 * 109.47437 * 180.02562 * 4 3 2 6 6 S 1.81403 * 109.47099 * 180.02562 * 5 4 3 7 7 O 1.42100 * 110.53958 * 68.37799 * 6 5 4 8 8 O 1.42096 * 110.54615 * 291.62601 * 6 5 4 9 9 N 1.65604 * 104.44752 * 179.97438 * 6 5 4 10 10 C 1.34783 * 119.99842 * 179.97438 * 9 6 5 11 11 O 1.21616 * 119.99505 * 0.02562 * 10 9 6 12 12 C 1.43199 * 119.99753 * 180.02562 * 10 9 6 13 13 C 9.92683 * 156.97357 * 251.62367 * 2 1 3 14 14 C 9.87201 * 157.64757 * 71.61161 * 3 1 2 15 15 C 1.53141 * 109.53306 * 143.93381 * 14 13 12 16 16 C 1.53188 * 109.16279 * 176.81931 * 15 14 13 17 17 N 1.46782 * 109.66377 * 300.07740 * 16 15 14 18 18 H 1.00905 * 109.41140 * 303.03513 * 17 16 15 19 19 H 1.00899 * 109.35128 * 183.22202 * 17 16 15 20 20 C 1.46777 * 109.83260 * 63.14457 * 17 16 15 21 21 C 1.53023 * 109.62481 * 296.86101 * 20 17 16 22 22 H 1.09009 * 109.46994 * 131.61219 * 3 2 1 23 23 H 1.09000 * 109.47772 * 11.61282 * 3 2 1 24 24 H 1.09001 * 109.46918 * 59.99877 * 4 3 2 25 25 H 1.09000 * 109.46919 * 300.00887 * 4 3 2 26 26 H 1.09001 * 109.47395 * 59.99890 * 5 4 3 27 27 H 1.09000 * 109.47563 * 300.00214 * 5 4 3 28 28 H 1.09002 * 109.53616 * 23.77447 * 14 13 12 29 29 H 1.09004 * 109.50733 * 296.82581 * 15 14 13 30 30 H 1.08997 * 109.50734 * 56.95919 * 15 14 13 31 31 H 1.09004 * 109.42422 * 180.02562 * 16 15 14 32 32 H 1.08993 * 109.40871 * 60.12946 * 16 15 14 33 33 H 1.09000 * 109.44774 * 176.81367 * 20 17 16 34 34 H 1.09007 * 109.42288 * 56.89069 * 20 17 16 35 35 H 1.08999 * 109.50567 * 300.03075 * 21 20 17 36 36 H 1.08997 * 109.50594 * 179.90060 * 21 20 17 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 7 0.0000 0.0000 0.0000 2 6 1.1360 0.0000 0.0000 3 6 2.6079 0.0007 0.0000 4 6 3.1178 0.4560 1.3688 5 6 4.6477 0.4573 1.3686 6 16 5.2522 0.9964 2.9918 7 8 4.9570 0.0216 3.9826 8 8 4.9549 2.3697 3.2037 9 7 6.9019 0.9515 2.8541 10 6 7.6752 1.3001 3.9015 11 8 7.1614 1.6472 4.9478 12 6 9.1017 1.2617 3.7823 13 6 10.2719 1.2241 3.6849 14 6 11.7385 -1.1814 -3.5627 15 6 12.9845 -0.4687 -4.0964 16 6 13.3118 -1.0065 -5.4930 17 7 13.5643 -2.4506 -5.4195 18 1 14.3109 -2.6276 -4.7642 19 1 13.8310 -2.7901 -6.3314 20 6 12.3505 -3.1463 -4.9756 21 6 11.9865 -2.6925 -3.5603 22 1 2.9710 0.6833 -0.7684 23 1 2.9719 -1.0058 -0.2069 24 1 2.7548 -0.2266 2.1372 25 1 2.7539 1.4624 1.5757 26 1 5.0104 1.1401 0.6003 27 1 5.0120 -0.5490 1.1616 28 1 10.8858 -0.9529 -4.2021 29 1 12.7948 0.6032 -4.1523 30 1 13.8251 -0.6559 -3.4283 31 1 14.1987 -0.5022 -5.8769 32 1 12.4704 -0.8186 -6.1598 33 1 12.5275 -4.2219 -4.9776 34 1 11.5300 -2.9124 -5.6540 35 1 12.8064 -2.9258 -2.8811 36 1 11.0840 -3.2090 -3.2333 RHF calculation, no. of doubly occupied orbitals= 52 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL250004997637.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 20 2020 12:31:01 Heat of formation + Delta-G solvation = 110.205661 kcal Electronic energy + Delta-G solvation = -19263.040334 eV Core-core repulsion = 15724.376495 eV Total energy + Delta-G solvation = -3538.663838 eV No. of doubly occupied orbitals = 52 Molecular weight (most abundant/longest-lived isotopes) = 283.113 amu Computer time = 0.55 seconds Orbital eigenvalues (eV) -42.19420 -39.13110 -38.13277 -37.47746 -36.35426 -35.62127 -35.15593 -32.98195 -32.31214 -31.08736 -29.55725 -25.84887 -25.10298 -24.02393 -22.94954 -22.37410 -19.67897 -19.51998 -18.53275 -18.30235 -17.81296 -17.14949 -17.13119 -17.07650 -16.40805 -16.19836 -15.81347 -15.65845 -15.07683 -14.85577 -14.77908 -14.55859 -14.25761 -14.06825 -13.79920 -13.79864 -13.17922 -12.97957 -12.93906 -12.77694 -12.71660 -12.59453 -12.56607 -12.55054 -11.82960 -11.47215 -11.20757 -10.29350 -10.12413 -9.71990 -9.46615 -9.40316 -2.91405 -0.13084 0.96977 1.68557 1.78401 1.91557 2.06452 2.15013 2.46565 2.68880 2.75008 3.04595 3.09958 3.22446 3.42955 3.54306 3.61763 3.75129 3.77326 3.85461 3.94779 3.99276 4.02770 4.19450 4.19623 4.34437 4.39511 4.47108 4.55353 4.60936 4.62813 4.71095 4.78023 4.79662 4.94107 5.01210 5.35470 6.55574 6.58180 7.87158 8.14417 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 N -0.504 5.504 2 C 0.234 3.766 3 C 0.002 3.998 4 C -0.125 4.125 5 C -0.525 4.525 6 S 2.487 3.513 7 O -1.078 7.078 8 O -1.079 7.079 9 N -1.119 6.119 10 C 0.591 3.409 11 O -0.715 6.715 12 C -0.634 4.634 13 C -0.341 4.341 14 C 0.385 3.615 15 C -0.231 4.231 16 C 0.040 3.960 17 N -0.510 5.510 18 H 0.451 0.549 19 H 0.472 0.528 20 C 0.040 3.960 21 C -0.232 4.232 22 H 0.159 0.841 23 H 0.160 0.840 24 H 0.072 0.928 25 H 0.072 0.928 26 H 0.172 0.828 27 H 0.173 0.827 28 H 0.247 0.753 29 H 0.154 0.846 30 H 0.147 0.853 31 H 0.188 0.812 32 H 0.182 0.818 33 H 0.186 0.814 34 H 0.182 0.818 35 H 0.147 0.853 36 H 0.152 0.848 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 51.626 -32.707 -89.035 107.992 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 N -0.182 5.182 2 C -0.083 4.083 3 C -0.038 4.038 4 C -0.166 4.166 5 C -0.661 4.661 6 S 2.591 3.409 7 O -1.068 7.068 8 O -1.068 7.068 9 N -1.028 6.028 10 C 0.381 3.619 11 O -0.610 6.610 12 C -0.639 4.639 13 C -0.345 4.345 14 C 0.369 3.631 15 C -0.267 4.267 16 C -0.082 4.082 17 N -0.012 5.012 18 H 0.288 0.712 19 H 0.314 0.686 20 C -0.082 4.082 21 C -0.269 4.269 22 H 0.177 0.823 23 H 0.177 0.823 24 H 0.091 0.909 25 H 0.090 0.910 26 H 0.190 0.810 27 H 0.191 0.809 28 H 0.263 0.737 29 H 0.172 0.828 30 H 0.165 0.835 31 H 0.205 0.795 32 H 0.199 0.801 33 H 0.203 0.797 34 H 0.200 0.800 35 H 0.164 0.836 36 H 0.170 0.830 Dipole moment (debyes) X Y Z Total from point charges 49.030 -32.359 -88.311 106.065 hybrid contribution -1.219 0.542 2.174 2.550 sum 47.811 -31.817 -86.137 103.527 Atomic orbital electron populations 1.81262 1.15255 1.11376 1.10305 1.29855 0.95886 0.91103 0.91442 1.19491 0.78553 1.08989 0.96805 1.21444 0.90676 1.03746 1.00701 1.29459 1.04036 1.15417 1.17225 1.07957 0.79777 0.73547 0.79644 1.93282 1.88150 1.64065 1.61278 1.93283 1.88122 1.38284 1.87111 1.75382 1.20954 1.64837 1.41610 1.16951 0.88864 0.73409 0.82681 1.90404 1.77762 1.56793 1.36081 1.26232 0.94966 1.22468 1.20208 1.67198 1.14594 0.73525 0.79149 1.34989 1.06185 0.92965 0.28998 1.23961 0.97829 1.08082 0.96847 1.24064 1.13401 0.78285 0.92453 1.44265 1.18293 1.14302 1.24338 0.71228 0.68619 1.24022 0.89351 1.03911 0.90891 1.23921 1.12450 0.90151 1.00380 0.82331 0.82289 0.90912 0.90951 0.80978 0.80942 0.73671 0.82819 0.83510 0.79529 0.80065 0.79650 0.80037 0.83561 0.82978 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 N -0.50 -10.29 18.54 20.00 0.37 -9.92 16 2 C 0.23 2.92 15.43 89.44 1.38 4.30 16 3 C 0.00 0.01 5.70 28.79 0.16 0.17 16 4 C -0.13 -2.31 5.18 30.59 0.16 -2.15 16 5 C -0.53 -12.94 6.18 71.98 0.44 -12.50 16 6 S 2.49 140.84 4.78 -56.49 -0.27 140.57 16 7 O -1.08 -70.67 17.78 -124.95 -2.22 -72.89 16 8 O -1.08 -70.83 17.78 -124.94 -2.22 -73.05 16 9 N -1.12 -76.44 10.95 -179.05 -1.96 -78.40 16 10 C 0.59 49.66 7.51 85.49 0.64 50.31 16 11 O -0.72 -65.25 16.56 4.71 0.08 -65.17 16 12 C -0.63 -52.39 13.72 30.01 0.41 -51.98 16 13 C -0.34 -25.18 24.43 74.31 1.82 -23.36 16 14 C 0.39 -29.68 11.25 30.69 0.35 -29.34 16 15 C -0.23 18.21 6.04 30.70 0.19 18.40 16 16 C 0.04 -3.54 6.28 86.39 0.54 -3.00 16 17 N -0.51 47.37 2.15 -514.08 -1.10 46.27 16 18 H 0.45 -42.22 8.60 -89.69 -0.77 -43.00 16 19 H 0.47 -45.17 8.79 -89.70 -0.79 -45.96 16 20 C 0.04 -3.56 6.28 86.33 0.54 -3.01 16 21 C -0.23 18.23 6.02 30.65 0.18 18.42 16 22 H 0.16 -0.76 8.14 -2.38 -0.02 -0.77 16 23 H 0.16 -0.78 8.14 -2.39 -0.02 -0.80 16 24 H 0.07 1.55 8.14 -2.39 -0.02 1.54 16 25 H 0.07 1.55 8.14 -2.39 -0.02 1.53 16 26 H 0.17 2.80 8.14 -2.39 -0.02 2.79 16 27 H 0.17 2.78 8.14 -2.39 -0.02 2.76 16 28 H 0.25 -20.95 8.14 -2.39 -0.02 -20.97 16 29 H 0.15 -11.23 8.14 -2.38 -0.02 -11.25 16 30 H 0.15 -11.30 8.14 -2.39 -0.02 -11.32 16 31 H 0.19 -16.28 8.14 -2.38 -0.02 -16.30 16 32 H 0.18 -16.65 8.09 -2.39 -0.02 -16.66 16 33 H 0.19 -16.06 8.14 -2.39 -0.02 -16.08 16 34 H 0.18 -16.61 8.09 -2.38 -0.02 -16.63 16 35 H 0.15 -11.17 8.14 -2.39 -0.02 -11.19 16 36 H 0.15 -10.97 8.14 -2.39 -0.02 -10.99 16 Total: 0.00 -357.26 341.97 -2.36 -359.63 By element: Atomic # 1 Polarization: -211.44 SS G_CDS: -1.85 Total: -213.29 kcal Atomic # 6 Polarization: -40.56 SS G_CDS: 6.82 Total: -33.75 kcal Atomic # 7 Polarization: -39.35 SS G_CDS: -2.69 Total: -42.05 kcal Atomic # 8 Polarization: -206.75 SS G_CDS: -4.37 Total: -211.11 kcal Atomic # 16 Polarization: 140.84 SS G_CDS: -0.27 Total: 140.57 kcal Total: -357.26 -2.36 -359.63 kcal The number of atoms in the molecule is 36 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. REAL250004997637.mol2 36 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 469.833 kcal (2) G-P(sol) polarization free energy of solvation -357.263 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 112.569 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.364 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -359.627 kcal (6) G-S(sol) free energy of system = (1) + (5) 110.206 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.55 seconds