Wall clock time and date at job start Thu Jan 16 2020 19:12:00 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 C 2 2 N 1.46496 * 1 3 3 C 1.34773 * 120.00200 * 2 1 4 4 O 1.21589 * 120.00010 * 174.40417 * 3 2 1 5 5 C 1.47508 * 119.99870 * 354.68541 * 3 2 1 6 6 N 1.31174 * 122.58157 * 353.50855 * 5 3 2 7 7 S 1.56198 * 108.93936 * 179.89230 * 6 5 3 8 8 N 1.69341 * 97.39718 * 0.32257 * 7 6 5 9 9 C 1.30920 * 106.29879 * 359.81482 * 8 7 6 10 10 O 1.35798 * 123.73972 * 179.97438 * 9 8 7 11 11 C 1.46497 * 119.99717 * 179.97438 * 2 1 3 12 12 C 1.53948 * 113.74587 * 36.67959 * 11 2 1 13 13 N 1.47580 * 86.11877 * 222.04580 * 12 11 2 14 14 C 1.34777 * 134.49329 * 204.63704 * 13 12 11 15 15 O 1.21284 * 120.00095 * 179.97438 * 14 13 12 16 16 C 1.50700 * 119.99599 * 0.02562 * 14 13 12 17 17 C 1.53007 * 109.46853 * 179.97438 * 16 14 13 18 18 O 1.42664 * 109.50154 * 66.45161 * 17 16 14 19 Xx 1.42100 * 108.78394 * 119.98841 * 18 17 16 20 19 O 1.42000 * 126.47911 * 180.02562 * 19 18 17 21 20 C 1.57024 * 107.04360 * 359.97438 * 19 18 17 22 21 C 1.39092 * 132.97484 * 180.02562 * 21 19 18 23 22 C 1.38059 * 119.71357 * 179.97438 * 22 21 19 24 23 C 1.38397 * 120.05763 * 0.02562 * 23 22 21 25 24 C 1.38368 * 120.37895 * 359.97438 * 24 23 22 26 25 C 1.37973 * 120.07341 * 0.04675 * 25 24 23 27 26 C 1.47588 * 91.01569 * 24.63703 * 13 12 11 28 27 H 1.09000 * 109.47386 * 85.22714 * 1 2 3 29 28 H 1.08999 * 109.47546 * 205.22617 * 1 2 3 30 29 H 1.09004 * 109.47169 * 325.23093 * 1 2 3 31 30 H 1.09008 * 112.94386 * 168.41059 * 11 2 1 32 31 H 1.09007 * 113.76300 * 336.34690 * 12 11 2 33 32 H 1.08999 * 113.77189 * 107.73780 * 12 11 2 34 33 H 1.08997 * 109.47232 * 299.99396 * 16 14 13 35 34 H 1.08996 * 109.47047 * 60.00108 * 16 14 13 36 35 H 1.08999 * 109.49851 * 306.37827 * 17 16 14 37 36 H 0.96710 * 113.99926 * 359.97418 * 20 19 18 38 37 H 1.07999 * 120.14274 * 0.02562 * 22 21 19 39 38 H 1.08001 * 119.97371 * 179.97438 * 23 22 21 40 39 H 1.08002 * 119.81189 * 180.02562 * 24 23 22 41 40 H 1.07996 * 119.95972 * 180.02562 * 25 24 23 42 41 H 1.09003 * 113.76697 * 221.06165 * 27 13 12 43 42 H 1.09001 * 113.76866 * 89.66152 * 27 13 12 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 7 1.4650 0.0000 0.0000 3 6 2.1389 1.1671 0.0000 4 8 3.3504 1.1696 0.1027 5 6 1.4061 2.4419 -0.1183 6 7 0.1162 2.4962 -0.3503 7 16 -0.3254 3.9933 -0.4109 8 7 1.1976 4.6810 -0.1371 9 6 2.0323 3.6820 0.0019 10 8 3.3609 3.8363 0.2366 11 6 2.1974 -1.2687 0.0006 12 6 1.5286 -2.3710 -0.8407 13 7 1.8680 -3.2838 0.2682 14 6 2.0703 -4.6124 0.3697 15 8 2.3456 -5.1036 1.4440 16 6 1.9555 -5.4875 -0.8518 17 6 2.2307 -6.9420 -0.4647 18 8 1.1943 -7.4098 0.3969 19 8 -0.5252 -9.2730 0.3147 20 6 1.2714 -8.7603 -1.5939 21 6 1.0828 -9.6894 -2.6117 22 6 1.8878 -9.6493 -3.7326 23 6 2.8779 -8.6884 -3.8410 24 6 3.0683 -7.7627 -2.8304 25 6 2.2701 -7.7933 -1.7053 26 6 1.8971 -2.1573 1.2213 27 1 -0.3634 0.0855 -1.0241 28 1 -0.3634 -0.9296 0.4380 29 1 -0.3634 0.8442 0.5861 30 1 3.2615 -1.1452 -0.2012 31 1 0.4569 -2.2281 -0.9797 32 1 2.0533 -2.5940 -1.7697 33 1 0.9501 -5.4050 -1.2646 34 1 2.6822 -5.1667 -1.5981 35 1 3.1890 -7.0063 0.0505 36 1 -0.8282 -8.9679 1.1809 37 1 0.3095 -10.4383 -2.5258 38 1 1.7453 -10.3690 -4.5252 39 1 3.5051 -8.6605 -4.7198 40 1 3.8426 -7.0155 -2.9222 41 1 2.7162 -2.2098 1.9387 42 1 0.9337 -1.9517 1.6880 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 REAL300033151760.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 19:12:00 Heat of formation + Delta-G solvation = 77.705142 kcal Electronic energy + Delta-G solvation = -32791.408134 eV Core-core repulsion = 27907.413970 eV Total energy + Delta-G solvation = -4883.994164 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 = 8.41 seconds Orbital eigenvalues (eV) -42.00930 -41.21920 -40.82993 -39.64034 -38.71320 -36.74562 -36.05804 -34.51251 -32.82600 -32.66507 -32.28545 -31.80540 -31.67979 -29.69393 -28.10729 -27.34792 -27.08939 -25.35222 -23.72538 -23.31157 -21.97734 -21.24999 -20.26459 -19.99965 -19.64276 -18.55369 -18.03562 -17.67383 -17.43617 -17.28459 -17.07022 -16.78408 -16.27929 -15.94703 -15.68321 -15.49382 -15.34828 -15.26547 -14.94412 -14.83952 -14.58060 -14.22308 -14.14467 -13.97015 -13.83779 -13.76337 -13.71704 -13.61163 -13.12119 -13.04881 -12.83896 -12.54792 -12.44915 -12.29683 -12.08058 -11.18781 -11.15588 -11.08904 -11.01889 -10.91920 -10.66557 -10.52375 -10.32217 -9.89812 -9.85421 -9.82321 -9.73348 -8.54065 -6.85664 -2.84916 -0.56732 -0.40661 -0.30167 0.79328 1.31861 1.47916 1.53053 1.54351 2.08885 2.15307 2.47187 2.80076 2.83127 3.29731 3.35930 3.38732 3.67394 3.72992 3.74474 3.83260 3.87971 3.94310 4.03701 4.10996 4.19467 4.24121 4.28777 4.36533 4.44151 4.52054 4.55122 4.65192 4.66815 4.72132 4.76537 4.77526 4.89295 4.92867 5.02680 5.11805 5.30693 5.42053 5.57126 6.08383 6.39072 6.45099 6.56037 7.02646 7.11086 7.15969 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.017424 B = 0.001734 C = 0.001718 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1606.621911 B =16139.370423 C =16296.615524 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.086 3.914 2 N -0.589 5.589 3 C 0.602 3.398 4 O -0.553 6.553 5 C -0.084 4.084 6 N -0.452 5.452 7 S 0.500 5.500 8 N -0.644 5.644 9 C 0.356 3.644 10 O -0.734 6.734 11 C 0.111 3.889 12 C 0.111 3.889 13 N -0.642 5.642 14 C 0.535 3.465 15 O -0.585 6.585 16 C -0.141 4.141 17 C 0.114 3.886 18 O -0.465 6.465 19 O -0.772 6.772 20 C 0.263 3.737 21 C -0.119 4.119 22 C -0.045 4.045 23 C -0.069 4.069 24 C -0.062 4.062 25 C -0.077 4.077 26 C 0.088 3.912 27 H 0.077 0.923 28 H 0.092 0.908 29 H 0.074 0.926 30 H 0.115 0.885 31 H 0.116 0.884 32 H 0.127 0.873 33 H 0.110 0.890 34 H 0.150 0.850 35 H 0.101 0.899 36 H 0.326 0.674 37 H 0.179 0.821 38 H 0.217 0.783 39 H 0.211 0.789 40 H 0.206 0.794 41 H 0.070 0.930 42 H 0.097 0.903 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.810 -30.139 -20.707 36.765 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 C -0.056 4.056 2 N -0.322 5.322 3 C 0.387 3.613 4 O -0.429 6.429 5 C -0.272 4.272 6 N -0.301 5.301 7 S 0.540 5.460 8 N -0.517 5.517 9 C 0.140 3.860 10 O -0.647 6.647 11 C 0.006 3.994 12 C -0.012 4.012 13 N -0.378 5.378 14 C 0.327 3.673 15 O -0.464 6.464 16 C -0.180 4.180 17 C 0.050 3.950 18 O -0.412 6.412 19 O -0.601 6.601 20 C 0.255 3.745 21 C -0.136 4.136 22 C -0.062 4.062 23 C -0.086 4.086 24 C -0.079 4.079 25 C -0.078 4.078 26 C -0.036 4.036 27 H 0.095 0.905 28 H 0.111 0.889 29 H 0.092 0.908 30 H 0.132 0.868 31 H 0.134 0.866 32 H 0.145 0.855 33 H 0.128 0.872 34 H 0.167 0.833 35 H 0.117 0.883 36 H 0.159 0.841 37 H 0.196 0.804 38 H 0.233 0.767 39 H 0.228 0.772 40 H 0.223 0.777 41 H 0.088 0.912 42 H 0.115 0.885 Dipole moment (debyes) X Y Z Total from point charges -4.113 -29.963 -20.806 36.710 hybrid contribution 0.531 -0.001 2.871 2.920 sum -3.581 -29.964 -17.934 35.105 Atomic orbital electron populations 1.22148 0.76465 1.03232 1.03793 1.47546 1.08456 1.03416 1.72802 1.17099 0.85652 0.82419 0.76167 1.90771 1.15152 1.86620 1.50401 1.22456 0.89588 0.97657 1.17483 1.72531 1.15053 1.26553 1.15986 1.81091 1.17208 0.89366 1.58301 1.77084 1.02945 1.28678 1.42993 1.21163 0.92365 0.86699 0.85803 1.93849 1.08244 1.91802 1.70768 1.23113 0.98520 0.81081 0.96637 1.23850 1.02778 0.82340 0.92192 1.49784 1.69696 1.04747 1.13602 1.20847 0.75159 0.80197 0.91139 1.90733 1.50360 1.73257 1.32084 1.22275 1.06964 0.93004 0.95772 1.20405 0.94898 0.90863 0.88806 1.95144 1.43208 1.68881 1.33974 1.93380 1.66637 1.62654 1.37461 1.30138 0.83332 1.02884 0.58181 1.22309 1.03475 0.99131 0.88681 1.22063 0.91069 1.00100 0.92926 1.22337 0.96200 0.90522 0.99524 1.21723 0.97392 1.01256 0.87548 1.22357 0.93495 0.94610 0.97350 1.23675 1.02660 0.82402 0.94831 0.90475 0.88943 0.90809 0.86752 0.86631 0.85481 0.87222 0.83257 0.88262 0.84082 0.80387 0.76674 0.77175 0.77746 0.91155 0.88536 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 95. 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 C 0.09 2.18 7.90 127.77 1.01 3.19 16 2 N -0.59 -19.53 3.09 -832.10 -2.57 -22.10 16 3 C 0.60 28.75 7.65 86.69 0.66 29.41 16 4 O -0.55 -31.53 15.26 13.33 0.20 -31.33 16 5 C -0.08 -4.32 6.44 41.98 0.27 -4.05 16 6 N -0.45 -18.51 7.65 -77.88 -0.60 -19.11 16 7 S 0.50 20.05 24.20 -56.49 -1.37 18.69 16 8 N -0.64 -36.45 12.18 -177.22 -2.16 -38.61 16 9 C 0.36 22.45 8.18 85.12 0.70 23.15 16 10 O -0.73 -55.76 17.66 -73.96 -1.31 -57.06 16 11 C 0.11 3.01 4.37 46.75 0.20 3.21 16 12 C 0.11 1.86 8.00 86.48 0.69 2.55 16 13 N -0.64 -15.31 3.61 -837.07 -3.02 -18.33 16 14 C 0.53 14.76 7.95 87.66 0.70 15.46 16 15 O -0.58 -22.89 16.18 9.23 0.15 -22.74 16 16 C -0.14 -2.36 5.14 29.85 0.15 -2.20 16 17 C 0.11 2.46 3.11 29.79 0.09 2.56 16 18 O -0.47 -17.19 14.02 -122.39 -1.72 -18.90 16 19 O -0.77 -32.63 18.54 -128.58 -2.38 -35.02 16 20 C 0.26 4.05 10.28 22.77 0.23 4.28 16 21 C -0.12 -0.46 10.09 22.43 0.23 -0.24 16 22 C -0.04 0.32 10.04 22.27 0.22 0.54 16 23 C -0.07 0.63 10.04 22.34 0.22 0.86 16 24 C -0.06 0.20 10.04 22.24 0.22 0.42 16 25 C -0.08 -0.75 5.56 -19.69 -0.11 -0.86 16 26 C 0.09 2.41 8.34 86.48 0.72 3.13 16 27 H 0.08 1.72 8.09 -2.39 -0.02 1.70 16 28 H 0.09 1.73 6.18 -2.39 -0.01 1.72 16 29 H 0.07 2.22 5.80 -2.38 -0.01 2.20 16 30 H 0.11 3.55 7.29 -2.38 -0.02 3.53 16 31 H 0.12 1.53 6.60 -2.38 -0.02 1.51 16 32 H 0.13 1.27 8.14 -2.39 -0.02 1.25 16 33 H 0.11 1.68 8.14 -2.39 -0.02 1.66 16 34 H 0.15 0.86 8.14 -2.39 -0.02 0.84 16 35 H 0.10 2.30 7.91 -2.39 -0.02 2.28 16 36 H 0.33 13.35 9.30 -74.05 -0.69 12.66 16 37 H 0.18 0.60 8.06 -2.91 -0.02 0.58 16 38 H 0.22 -3.31 8.06 -2.91 -0.02 -3.34 16 39 H 0.21 -3.67 8.06 -2.91 -0.02 -3.70 16 40 H 0.21 -1.96 8.06 -2.91 -0.02 -1.98 16 41 H 0.07 2.15 8.14 -2.39 -0.02 2.14 16 42 H 0.10 2.45 7.05 -2.39 -0.02 2.44 16 Total: -1.00 -128.08 378.53 -9.52 -137.60 By element: Atomic # 1 Polarization: 26.47 SS G_CDS: -0.98 Total: 25.50 kcal Atomic # 6 Polarization: 75.19 SS G_CDS: 6.22 Total: 81.41 kcal Atomic # 7 Polarization: -89.80 SS G_CDS: -8.35 Total: -98.15 kcal Atomic # 8 Polarization: -160.00 SS G_CDS: -5.05 Total: -165.05 kcal Atomic # 16 Polarization: 20.05 SS G_CDS: -1.37 Total: 18.69 kcal Total: -128.08 -9.52 -137.60 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. REAL300033151760.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 215.308 kcal (2) G-P(sol) polarization free energy of solvation -128.082 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 87.226 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.520 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -137.603 kcal (6) G-S(sol) free energy of system = (1) + (5) 77.705 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.41 seconds