Wall clock time and date at job start Wed Jan 15 2020 11:51:54 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 1.21593 * 1 3 3 N 1.34777 * 119.99923 * 2 1 4 4 C 1.46499 * 120.00065 * 359.97438 * 3 2 1 5 5 C 1.53004 * 109.47198 * 180.02562 * 4 3 2 6 6 N 1.46499 * 109.47198 * 179.97438 * 5 4 3 7 7 C 1.34777 * 119.99665 * 180.27868 * 6 5 4 8 8 O 1.21513 * 120.00315 * 359.72062 * 7 6 5 9 9 C 1.48102 * 119.99592 * 179.72360 * 7 6 5 10 10 C 1.39551 * 119.96458 * 359.72207 * 9 7 6 11 11 C 1.37946 * 119.90803 * 179.78368 * 10 9 7 12 12 C 1.39101 * 119.90526 * 0.47006 * 11 10 9 13 13 C 1.39433 * 120.34515 * 359.78570 * 12 11 10 14 14 C 1.37899 * 119.80076 * 359.97438 * 13 12 11 15 15 C 1.50550 * 107.92144 * 179.97438 * 13 12 11 16 16 O 1.42647 * 109.34835 * 359.97438 * 15 13 12 17 Xx 1.42087 * 108.79107 * 0.02562 * 16 15 13 18 17 O 1.41998 * 126.47458 * 179.97438 * 17 16 15 19 18 C 1.47512 * 120.00074 * 179.97438 * 2 1 3 20 19 N 1.31165 * 122.58041 * 179.70644 * 19 2 1 21 20 S 1.56195 * 108.93523 * 179.88977 * 20 19 2 22 21 N 1.69334 * 97.40010 * 0.33054 * 21 20 19 23 22 C 1.30928 * 106.29766 * 359.80868 * 22 21 20 24 23 O 1.35793 * 123.73717 * 179.97438 * 23 22 21 25 24 H 0.97000 * 119.99549 * 180.02562 * 3 2 1 26 25 H 1.08995 * 109.47424 * 60.00473 * 4 3 2 27 26 H 1.09006 * 109.46868 * 300.00024 * 4 3 2 28 27 H 1.09009 * 109.46730 * 59.99787 * 5 4 3 29 28 H 1.08998 * 109.46846 * 300.00332 * 5 4 3 30 29 H 0.97001 * 119.99790 * 359.97438 * 6 5 4 31 30 H 1.07995 * 120.04474 * 0.02562 * 10 9 7 32 31 H 1.08000 * 120.04919 * 180.22795 * 11 10 9 33 32 H 1.08001 * 120.01613 * 179.97438 * 14 13 12 34 33 H 1.09000 * 109.49954 * 119.98158 * 15 13 12 35 34 H 1.08994 * 109.50035 * 240.00952 * 15 13 12 36 35 H 0.96699 * 114.00487 * 359.97438 * 18 17 16 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 1.2159 0.0000 0.0000 3 7 1.8898 1.1672 0.0000 4 6 1.1573 2.4359 -0.0006 5 6 2.1516 3.5989 -0.0011 6 7 1.4191 4.8676 -0.0023 7 6 2.0930 6.0348 -0.0086 8 8 3.3081 6.0348 -0.0082 9 6 1.3525 7.3173 -0.0160 10 6 -0.0430 7.3164 -0.0223 11 6 -0.7316 8.5117 -0.0246 12 6 -0.0330 9.7145 -0.0306 13 6 1.3613 9.7193 -0.0298 14 6 2.0508 8.5251 -0.0224 15 6 1.8197 11.1533 -0.0378 16 8 0.6815 12.0132 -0.0441 17 8 -1.8340 11.6873 -0.0435 18 6 1.9535 -1.2775 0.0006 19 7 3.2638 -1.3365 -0.0051 20 16 3.7037 -2.8353 0.0003 21 7 2.1538 -3.5174 0.0010 22 6 1.3113 -2.5152 0.0011 23 8 -0.0384 -2.6646 0.0010 24 1 2.8598 1.1672 -0.0004 25 1 0.5304 2.4940 0.8891 26 1 0.5310 2.4934 -0.8909 27 1 2.7783 3.5407 -0.8911 28 1 2.7782 3.5415 0.8889 29 1 0.4491 4.8676 -0.0030 30 1 -0.5831 6.3812 -0.0213 31 1 -1.8116 8.5137 -0.0258 32 1 3.1308 8.5247 -0.0221 33 1 2.4190 11.3487 0.8515 34 1 2.4202 11.3384 -0.9284 35 1 -1.9118 12.6512 -0.0489 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300031629190.mol2 36 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 11:51:54 Heat of formation + Delta-G solvation = 11.021300 kcal Electronic energy + Delta-G solvation = -26106.423281 eV Core-core repulsion = 21658.838867 eV Total energy + Delta-G solvation = -4447.584414 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 336.076 amu Computer time = 2.28 seconds Orbital eigenvalues (eV) -41.85634 -41.28133 -40.14889 -39.40967 -37.02404 -36.77409 -35.33971 -34.54784 -32.93975 -32.63541 -32.21827 -31.66873 -30.15765 -27.34473 -26.95748 -25.17986 -23.59888 -23.44443 -22.38743 -21.33848 -20.87913 -19.55127 -19.32608 -18.33447 -17.64733 -17.12453 -17.02409 -16.56350 -16.52168 -16.30941 -16.14087 -15.91576 -15.62753 -15.41002 -15.32927 -14.92332 -14.78602 -14.71855 -14.69303 -14.35431 -13.98658 -13.45748 -12.95769 -12.91572 -12.79743 -12.56709 -12.35917 -11.65788 -11.39329 -11.30948 -11.00520 -10.94871 -10.77281 -10.56629 -10.31119 -10.12768 -10.03521 -9.86587 -9.39333 -8.55568 -6.72422 -2.94937 -1.09923 -0.51964 -0.40766 0.77924 1.21978 1.31933 1.54674 1.58155 2.16547 2.32940 2.51125 2.66470 2.70556 3.13715 3.18438 3.42431 3.57803 3.80207 3.90360 4.05589 4.10257 4.11519 4.14864 4.18356 4.34151 4.38743 4.43309 4.60763 4.66263 4.81458 4.84418 4.87560 4.90795 5.12286 5.38823 6.19694 6.27020 6.55183 6.92987 7.11475 7.18706 7.23078 Molecular weight = 336.08amu Principal moments of inertia in cm(-1) A = 0.030812 B = 0.001780 C = 0.001684 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 908.529150 B =15730.771894 C =16623.347097 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.550 6.550 2 C 0.606 3.394 3 N -0.702 5.702 4 C 0.108 3.892 5 C 0.122 3.878 6 N -0.705 5.705 7 C 0.571 3.429 8 O -0.549 6.549 9 C -0.117 4.117 10 C -0.001 4.001 11 C -0.121 4.121 12 C 0.300 3.700 13 C -0.116 4.116 14 C 0.024 3.976 15 C 0.079 3.921 16 O -0.405 6.405 17 O -1.002 7.002 18 C -0.085 4.085 19 N -0.469 5.469 20 S 0.514 5.486 21 N -0.645 5.645 22 C 0.355 3.645 23 O -0.731 6.731 24 H 0.417 0.583 25 H 0.079 0.921 26 H 0.078 0.922 27 H 0.086 0.914 28 H 0.086 0.914 29 H 0.419 0.581 30 H 0.208 0.792 31 H 0.182 0.818 32 H 0.214 0.786 33 H 0.236 0.764 34 H 0.238 0.762 35 H 0.278 0.722 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.331 21.775 -0.007 26.631 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 -0.426 6.426 2 C 0.387 3.613 3 N -0.357 5.357 4 C -0.015 4.015 5 C -0.002 4.002 6 N -0.359 5.359 7 C 0.357 3.643 8 O -0.428 6.428 9 C -0.120 4.120 10 C -0.019 4.019 11 C -0.139 4.139 12 C 0.288 3.712 13 C -0.118 4.118 14 C 0.006 3.994 15 C -0.003 4.003 16 O -0.347 6.347 17 O -0.818 6.818 18 C -0.274 4.274 19 N -0.319 5.319 20 S 0.553 5.447 21 N -0.518 5.518 22 C 0.139 3.861 23 O -0.644 6.644 24 H 0.255 0.745 25 H 0.097 0.903 26 H 0.097 0.903 27 H 0.104 0.896 28 H 0.104 0.896 29 H 0.258 0.742 30 H 0.225 0.775 31 H 0.199 0.801 32 H 0.230 0.770 33 H 0.249 0.751 34 H 0.251 0.749 35 H 0.106 0.894 Dipole moment (debyes) X Y Z Total from point charges 16.230 20.256 -0.005 25.956 hybrid contribution -2.720 1.880 -0.013 3.306 sum 13.510 22.136 -0.017 25.934 Atomic orbital electron populations 1.90788 1.14510 1.86951 1.50336 1.16827 0.85732 0.82390 0.76316 1.45348 1.11096 1.03830 1.75445 1.21535 0.94947 0.81216 1.03827 1.21330 0.93840 0.80635 1.04436 1.45553 1.11631 1.04628 1.74046 1.17847 0.86667 0.83254 0.76555 1.90867 1.14168 1.87449 1.50289 1.20255 0.93774 0.94231 1.03763 1.21846 0.92073 0.95671 0.92342 1.21907 1.05918 0.85821 1.00224 1.29810 0.82272 0.53264 1.05815 1.22304 0.86079 1.00404 1.02982 1.21173 1.02956 0.84641 0.90624 1.22999 0.93705 0.83196 1.00366 1.95380 1.45550 1.65090 1.28634 1.93415 1.71433 1.17120 1.99860 1.22573 0.88594 0.98064 1.18159 1.71949 1.15549 1.28217 1.16176 1.81022 1.15677 0.88328 1.59661 1.77090 1.01776 1.28647 1.44297 1.21183 0.92651 0.86714 0.85586 1.93851 1.06009 1.91854 1.72684 0.74547 0.90322 0.90336 0.89614 0.89598 0.74191 0.77527 0.80092 0.76951 0.75067 0.74900 0.89358 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 39. 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 -0.55 -28.95 15.72 13.48 0.21 -28.73 16 2 C 0.61 26.55 7.81 86.69 0.68 27.23 16 3 N -0.70 -19.54 5.55 -466.28 -2.59 -22.13 16 4 C 0.11 1.91 5.79 86.38 0.50 2.41 16 5 C 0.12 1.25 5.79 86.38 0.50 1.75 16 6 N -0.71 -3.39 5.51 -465.72 -2.56 -5.95 16 7 C 0.57 3.47 7.78 86.86 0.68 4.15 16 8 O -0.55 -7.29 16.33 -3.76 -0.06 -7.35 16 9 C -0.12 -0.09 5.88 -20.04 -0.12 -0.21 16 10 C 0.00 0.00 9.53 22.52 0.21 0.22 16 11 C -0.12 -0.81 10.08 22.41 0.23 -0.59 16 12 C 0.30 4.08 10.27 22.77 0.23 4.31 16 13 C -0.12 -0.30 6.30 -19.70 -0.12 -0.42 16 14 C 0.02 -0.04 9.58 22.50 0.22 0.17 16 15 C 0.08 0.14 7.74 71.19 0.55 0.69 16 16 O -0.40 -9.48 15.05 -128.57 -1.94 -11.42 16 17 O -1.00 -50.83 18.54 -128.57 -2.38 -53.21 16 18 C -0.09 -4.19 6.69 41.98 0.28 -3.91 16 19 N -0.47 -18.83 10.83 -77.94 -0.84 -19.67 16 20 S 0.51 20.07 24.20 -56.49 -1.37 18.70 16 21 N -0.64 -35.57 12.18 -177.23 -2.16 -37.72 16 22 C 0.35 21.72 8.19 85.12 0.70 22.41 16 23 O -0.73 -53.87 17.64 -73.74 -1.30 -55.18 16 24 H 0.42 9.80 7.96 -92.71 -0.74 9.06 16 25 H 0.08 1.40 8.14 -2.39 -0.02 1.38 16 26 H 0.08 1.39 8.14 -2.38 -0.02 1.37 16 27 H 0.09 0.92 8.14 -2.38 -0.02 0.90 16 28 H 0.09 0.92 8.14 -2.39 -0.02 0.90 16 29 H 0.42 -0.39 6.50 -92.71 -0.60 -0.99 16 30 H 0.21 -1.62 6.39 -2.91 -0.02 -1.64 16 31 H 0.18 1.40 8.06 -2.91 -0.02 1.38 16 32 H 0.21 -1.37 7.64 -2.91 -0.02 -1.39 16 33 H 0.24 -1.74 8.14 -2.39 -0.02 -1.76 16 34 H 0.24 -1.76 8.14 -2.39 -0.02 -1.78 16 35 H 0.28 13.96 9.30 -74.06 -0.69 13.27 16 Total: -1.00 -131.06 337.66 -12.67 -143.74 By element: Atomic # 1 Polarization: 22.91 SS G_CDS: -2.21 Total: 20.70 kcal Atomic # 6 Polarization: 53.69 SS G_CDS: 4.53 Total: 58.22 kcal Atomic # 7 Polarization: -77.32 SS G_CDS: -8.15 Total: -85.47 kcal Atomic # 8 Polarization: -150.42 SS G_CDS: -5.47 Total: -155.89 kcal Atomic # 16 Polarization: 20.07 SS G_CDS: -1.37 Total: 18.70 kcal Total: -131.06 -12.67 -143.74 kcal The number of atoms in the molecule is 35 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. REAL300031629190.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 154.756 kcal (2) G-P(sol) polarization free energy of solvation -131.063 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 23.693 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -12.672 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -143.735 kcal (6) G-S(sol) free energy of system = (1) + (5) 11.021 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.28 seconds