Wall clock time and date at job start Wed Jan 15 2020 12:01:19 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 1.21598 * 1 3 3 N 1.34775 * 120.00238 * 2 1 4 4 C 1.46506 * 119.99877 * 359.97438 * 3 2 1 5 5 C 1.52997 * 109.46748 * 180.02562 * 4 3 2 6 6 C 1.53004 * 109.47000 * 180.02562 * 5 4 3 7 7 N 1.46499 * 109.47198 * 179.97438 * 6 5 4 8 8 C 1.34777 * 119.99665 * 180.27868 * 7 6 5 9 9 O 1.21513 * 120.00315 * 359.72062 * 8 7 6 10 10 C 1.48102 * 119.99592 * 179.72360 * 8 7 6 11 11 C 1.39551 * 119.96458 * 359.72207 * 10 8 7 12 12 C 1.37946 * 119.90803 * 179.78368 * 11 10 8 13 13 C 1.39101 * 119.90526 * 0.47006 * 12 11 10 14 14 C 1.39433 * 120.34515 * 359.78570 * 13 12 11 15 15 C 1.37899 * 119.80076 * 359.97438 * 14 13 12 16 16 C 1.50550 * 107.92144 * 179.97438 * 14 13 12 17 17 O 1.42647 * 109.34835 * 359.97438 * 16 14 13 18 Xx 1.42087 * 108.79107 * 0.02562 * 17 16 14 19 18 O 1.41998 * 126.47458 * 179.97438 * 18 17 16 20 19 C 1.47515 * 119.99623 * 179.97438 * 2 1 3 21 20 N 1.31166 * 122.57769 * 179.71211 * 20 2 1 22 21 S 1.56192 * 108.93745 * 179.89000 * 21 20 2 23 22 N 1.69340 * 97.39733 * 0.32606 * 22 21 20 24 23 C 1.30921 * 106.29793 * 359.81205 * 23 22 21 25 24 O 1.35797 * 123.73537 * 179.97438 * 24 23 22 26 25 H 0.96992 * 120.00150 * 180.02562 * 3 2 1 27 26 H 1.08995 * 109.46761 * 60.00339 * 4 3 2 28 27 H 1.09007 * 109.46829 * 300.00357 * 4 3 2 29 28 H 1.08995 * 109.47672 * 60.00334 * 5 4 3 30 29 H 1.09006 * 109.46819 * 299.99764 * 5 4 3 31 30 H 1.09009 * 109.46730 * 59.99606 * 6 5 4 32 31 H 1.08998 * 109.46846 * 300.00150 * 6 5 4 33 32 H 0.97001 * 119.99790 * 359.97438 * 7 6 5 34 33 H 1.07995 * 120.04474 * 0.02562 * 11 10 8 35 34 H 1.08000 * 120.04919 * 180.22795 * 12 11 10 36 35 H 1.08001 * 120.01613 * 179.97438 * 15 14 13 37 36 H 1.09000 * 109.49954 * 119.98158 * 16 14 13 38 37 H 1.08994 * 109.50035 * 240.00952 * 16 14 13 39 38 H 0.96699 * 114.00487 * 359.97438 * 19 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 1.2160 0.0000 0.0000 3 7 1.8899 1.1672 0.0000 4 6 1.1574 2.4359 -0.0006 5 6 2.1517 3.5988 -0.0011 6 6 1.3868 4.9239 -0.0010 7 7 2.3388 6.0373 -0.0009 8 6 1.8896 7.3080 0.0048 9 8 0.6949 7.5301 0.0048 10 6 2.8521 8.4336 0.0111 11 6 4.2239 8.1776 0.0170 12 6 5.1194 9.2269 0.0184 13 6 4.6523 10.5372 0.0238 14 6 3.2824 10.7968 0.0233 15 6 2.3863 9.7486 0.0170 16 6 3.0939 12.2904 0.0306 17 8 4.3700 12.9278 0.0360 18 8 6.7836 12.1476 0.0348 19 6 1.9535 -1.2776 0.0006 20 7 3.2638 -1.3367 -0.0050 21 16 3.7036 -2.8353 0.0004 22 7 2.1537 -3.5175 0.0011 23 6 1.3113 -2.5153 0.0010 24 8 -0.0385 -2.6647 0.0010 25 1 2.8598 1.1671 -0.0004 26 1 0.5305 2.4939 0.8892 27 1 0.5310 2.4934 -0.8908 28 1 2.7784 3.5407 -0.8910 29 1 2.7784 3.5413 0.8890 30 1 0.7604 4.9817 0.8892 31 1 0.7598 4.9814 -0.8908 32 1 3.2925 5.8600 -0.0005 33 1 4.5840 7.1595 0.0165 34 1 6.1815 9.0315 0.0192 35 1 1.3244 9.9457 0.0170 36 1 2.5400 12.5915 -0.8586 37 1 2.5377 12.5826 0.9212 38 1 7.0362 13.0810 0.0395 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300031649033.mol2 39 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 12:01:19 Heat of formation + Delta-G solvation = 3.263038 kcal Electronic energy + Delta-G solvation = -27649.823697 eV Core-core repulsion = 23046.365241 eV Total energy + Delta-G solvation = -4603.458456 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 350.091 amu Computer time = 1.38 seconds Orbital eigenvalues (eV) -41.82266 -41.26421 -40.11784 -39.42550 -37.23674 -36.77673 -35.69939 -34.69636 -33.11865 -32.83379 -32.27923 -31.66758 -31.59229 -28.04215 -27.07169 -26.24765 -24.48082 -23.43224 -22.85898 -22.25885 -21.33888 -20.79181 -19.53944 -19.14874 -18.27052 -17.74557 -17.13692 -16.89713 -16.69462 -16.62196 -16.32295 -16.19526 -15.96681 -15.80543 -15.40482 -15.31211 -14.96406 -14.92332 -14.86927 -14.54181 -14.34384 -14.07642 -13.61586 -13.50864 -13.12982 -12.88356 -12.58109 -12.57215 -12.34581 -12.05241 -11.63398 -11.34339 -11.29143 -10.98090 -10.94013 -10.76552 -10.56517 -10.19599 -10.08567 -10.02476 -9.86787 -9.38642 -8.55441 -6.73362 -2.93930 -1.08693 -0.51328 -0.40653 0.78053 1.24230 1.33279 1.59369 1.71920 2.18978 2.26423 2.51894 2.64647 2.70956 3.14978 3.18040 3.43198 3.75171 3.85592 3.97941 4.00832 4.03434 4.09019 4.10703 4.17710 4.24263 4.34437 4.39679 4.56722 4.61808 4.63307 4.66123 4.80849 4.85212 4.90180 5.11216 5.14394 5.29349 5.46141 6.21874 6.35070 6.61761 7.01119 7.11430 7.18835 7.28391 Molecular weight = 350.09amu Principal moments of inertia in cm(-1) A = 0.023488 B = 0.001507 C = 0.001417 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1191.835719 B =18579.384174 C =19749.973357 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.556 6.556 2 C 0.599 3.401 3 N -0.700 5.700 4 C 0.117 3.883 5 C -0.126 4.126 6 C 0.125 3.875 7 N -0.704 5.704 8 C 0.565 3.435 9 O -0.556 6.556 10 C -0.117 4.117 11 C 0.002 3.998 12 C -0.120 4.120 13 C 0.299 3.701 14 C -0.118 4.118 15 C 0.020 3.980 16 C 0.078 3.922 17 O -0.404 6.404 18 O -1.003 7.003 19 C -0.085 4.085 20 N -0.467 5.467 21 S 0.513 5.487 22 N -0.645 5.645 23 C 0.354 3.646 24 O -0.733 6.733 25 H 0.417 0.583 26 H 0.062 0.938 27 H 0.062 0.938 28 H 0.100 0.900 29 H 0.100 0.900 30 H 0.072 0.928 31 H 0.072 0.928 32 H 0.420 0.580 33 H 0.213 0.787 34 H 0.185 0.815 35 H 0.209 0.791 36 H 0.235 0.765 37 H 0.237 0.763 38 H 0.278 0.722 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.125 25.701 0.009 26.207 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 -0.433 6.433 2 C 0.381 3.619 3 N -0.355 5.355 4 C -0.006 4.006 5 C -0.164 4.164 6 C 0.001 3.999 7 N -0.357 5.357 8 C 0.351 3.649 9 O -0.435 6.435 10 C -0.121 4.121 11 C -0.016 4.016 12 C -0.137 4.137 13 C 0.287 3.713 14 C -0.119 4.119 15 C 0.002 3.998 16 C -0.004 4.004 17 O -0.346 6.346 18 O -0.819 6.819 19 C -0.274 4.274 20 N -0.317 5.317 21 S 0.553 5.447 22 N -0.519 5.519 23 C 0.137 3.863 24 O -0.645 6.645 25 H 0.255 0.745 26 H 0.080 0.920 27 H 0.080 0.920 28 H 0.119 0.881 29 H 0.119 0.881 30 H 0.090 0.910 31 H 0.090 0.910 32 H 0.259 0.741 33 H 0.230 0.770 34 H 0.202 0.798 35 H 0.226 0.774 36 H 0.248 0.752 37 H 0.250 0.750 38 H 0.106 0.894 Dipole moment (debyes) X Y Z Total from point charges 4.756 24.299 0.001 24.760 hybrid contribution 0.282 1.616 0.007 1.641 sum 5.038 25.915 0.008 26.401 Atomic orbital electron populations 1.90788 1.14830 1.87081 1.50561 1.16958 0.85785 0.82700 0.76448 1.45541 1.10997 1.03953 1.75006 1.21358 0.95381 0.81552 1.02342 1.21835 0.97964 0.90587 1.05965 1.21197 0.91632 0.83844 1.03246 1.45710 1.11788 1.04559 1.73604 1.17938 0.87333 0.82954 0.76699 1.90873 1.17235 1.84900 1.50530 1.20308 0.93882 0.94315 1.03565 1.21868 0.88728 0.98814 0.92210 1.21946 1.05987 0.85681 1.00092 1.29802 0.72441 0.63083 1.05937 1.22264 0.85048 1.01518 1.03056 1.21162 1.01051 0.86719 0.90867 1.22985 0.92250 0.84832 1.00318 1.95378 1.32879 1.77734 1.28634 1.93407 1.67553 1.21101 1.99856 1.22589 0.88642 0.98080 1.18082 1.71928 1.15412 1.28142 1.16171 1.80991 1.15614 0.88359 1.59743 1.77079 1.01803 1.28664 1.44305 1.21197 0.92638 0.86785 0.85630 1.93851 1.06122 1.91867 1.72695 0.74517 0.91992 0.92007 0.88119 0.88120 0.91002 0.90993 0.74070 0.77000 0.79840 0.77384 0.75184 0.75046 0.89394 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 20. 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 -0.56 -30.87 15.72 13.46 0.21 -30.66 16 2 C 0.60 27.35 7.81 86.69 0.68 28.03 16 3 N -0.70 -20.23 5.55 -466.28 -2.59 -22.82 16 4 C 0.12 2.38 5.67 86.38 0.49 2.87 16 5 C -0.13 -0.89 5.44 30.59 0.17 -0.72 16 6 C 0.12 0.85 5.67 86.38 0.49 1.34 16 7 N -0.70 -0.95 5.51 -465.72 -2.56 -3.51 16 8 C 0.56 2.58 7.78 86.86 0.68 3.26 16 9 O -0.56 -7.36 16.33 -3.76 -0.06 -7.42 16 10 C -0.12 0.11 5.88 -20.04 -0.12 -0.01 16 11 C 0.00 -0.01 9.53 22.52 0.21 0.21 16 12 C -0.12 -0.50 10.08 22.41 0.23 -0.28 16 13 C 0.30 3.60 10.27 22.77 0.23 3.83 16 14 C -0.12 -0.19 6.30 -19.70 -0.12 -0.32 16 15 C 0.02 -0.05 9.58 22.50 0.22 0.17 16 16 C 0.08 0.10 7.74 71.19 0.55 0.65 16 17 O -0.40 -9.18 15.05 -128.57 -1.94 -11.11 16 18 O -1.00 -49.49 18.54 -128.57 -2.38 -51.87 16 19 C -0.09 -4.27 6.69 41.98 0.28 -3.99 16 20 N -0.47 -18.78 10.83 -77.93 -0.84 -19.63 16 21 S 0.51 20.13 24.20 -56.49 -1.37 18.76 16 22 N -0.65 -35.96 12.18 -177.23 -2.16 -38.12 16 23 C 0.35 21.99 8.19 85.12 0.70 22.69 16 24 O -0.73 -54.94 17.64 -73.79 -1.30 -56.24 16 25 H 0.42 9.57 7.96 -92.71 -0.74 8.83 16 26 H 0.06 1.40 8.14 -2.39 -0.02 1.38 16 27 H 0.06 1.40 8.14 -2.38 -0.02 1.38 16 28 H 0.10 0.39 8.14 -2.39 -0.02 0.37 16 29 H 0.10 0.38 8.14 -2.38 -0.02 0.36 16 30 H 0.07 0.67 8.14 -2.38 -0.02 0.65 16 31 H 0.07 0.68 8.14 -2.39 -0.02 0.66 16 32 H 0.42 -2.58 6.50 -92.71 -0.60 -3.18 16 33 H 0.21 -2.57 6.39 -2.91 -0.02 -2.59 16 34 H 0.18 0.88 8.06 -2.91 -0.02 0.85 16 35 H 0.21 -1.33 7.64 -2.91 -0.02 -1.36 16 36 H 0.24 -1.80 8.14 -2.39 -0.02 -1.82 16 37 H 0.24 -1.82 8.14 -2.39 -0.02 -1.84 16 38 H 0.28 13.62 9.30 -74.06 -0.69 12.94 16 Total: -1.00 -135.68 359.16 -12.57 -148.24 By element: Atomic # 1 Polarization: 18.89 SS G_CDS: -2.25 Total: 16.64 kcal Atomic # 6 Polarization: 53.05 SS G_CDS: 4.68 Total: 57.73 kcal Atomic # 7 Polarization: -75.92 SS G_CDS: -8.15 Total: -84.08 kcal Atomic # 8 Polarization: -151.83 SS G_CDS: -5.47 Total: -157.30 kcal Atomic # 16 Polarization: 20.13 SS G_CDS: -1.37 Total: 18.76 kcal Total: -135.68 -12.57 -148.24 kcal The number of atoms in the molecule is 38 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. REAL300031649033.mol2 39 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 151.507 kcal (2) G-P(sol) polarization free energy of solvation -135.679 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 15.828 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -12.565 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -148.244 kcal (6) G-S(sol) free energy of system = (1) + (5) 3.263 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.39 seconds