Wall clock time and date at job start Fri Jan 17 2020 01:25:55 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 C 1.53001 * 1 3 3 N 1.46901 * 109.46970 * 2 1 4 4 C 1.46908 * 110.99744 * 274.99790 * 3 2 1 5 5 C 1.50698 * 109.46870 * 180.02562 * 4 3 2 6 6 C 1.38347 * 119.93963 * 270.01950 * 5 4 3 7 7 C 1.38387 * 120.24346 * 179.97438 * 6 5 4 8 8 C 1.37954 * 120.12567 * 0.02562 * 7 6 5 9 9 C 1.39407 * 119.87658 * 359.97438 * 8 7 6 10 Xx 1.56999 * 120.12246 * 180.02562 * 9 8 7 11 10 O 1.42001 * 119.99672 * 179.97438 * 10 9 8 12 11 O 1.41993 * 119.99908 * 359.95061 * 10 9 8 13 12 C 1.37995 * 119.93976 * 90.00159 * 5 4 3 14 13 C 1.50701 * 109.46994 * 119.99795 * 2 1 3 15 14 N 1.28505 * 124.59616 * 104.72400 * 14 2 1 16 15 C 1.33692 * 115.87030 * 179.84822 * 15 14 2 17 16 C 1.46826 * 123.30326 * 180.22027 * 16 15 14 18 17 O 1.22398 * 120.00177 * 180.25104 * 17 16 15 19 18 O 1.22392 * 119.99877 * 0.25348 * 17 16 15 20 19 C 1.36468 * 113.39569 * 0.42938 * 16 15 14 21 20 S 1.70739 * 124.58906 * 285.02292 * 14 2 1 22 21 H 1.09000 * 109.47211 * 60.00262 * 1 2 3 23 22 H 1.08999 * 109.46838 * 180.02562 * 1 2 3 24 23 H 1.09003 * 109.46925 * 300.00443 * 1 2 3 25 24 H 1.08998 * 109.47599 * 239.99367 * 2 1 3 26 25 H 1.00900 * 111.00104 * 151.04439 * 3 2 1 27 26 H 1.08994 * 109.47075 * 60.00013 * 4 3 2 28 27 H 1.09008 * 109.46675 * 299.99947 * 4 3 2 29 28 H 1.07996 * 119.87483 * 0.02562 * 6 5 4 30 29 H 1.08005 * 119.93994 * 180.02562 * 7 6 5 31 30 H 1.07994 * 120.06260 * 179.97438 * 8 7 6 32 31 H 0.96700 * 113.99837 * 179.97438 * 11 10 9 33 32 H 0.96700 * 113.99982 * 180.02562 * 12 10 9 34 33 H 1.08005 * 120.06260 * 359.71888 * 13 5 4 35 34 H 1.08000 * 125.64574 * 179.77314 * 20 16 15 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 6 1.5300 0.0000 0.0000 3 7 2.0196 1.3850 0.0000 4 6 2.0824 1.9211 -1.3663 5 6 2.5885 3.3401 -1.3263 6 6 1.6945 4.3887 -1.2029 7 6 2.1523 5.6941 -1.1650 8 6 3.5040 5.9566 -1.2507 9 6 4.4093 4.9038 -1.3752 10 8 6.8686 4.1214 -1.5986 11 8 6.4212 6.5344 -1.4349 12 6 3.9427 3.5910 -1.4124 13 6 2.0323 -0.7104 1.2305 14 7 2.5290 -1.8955 1.2371 15 6 2.9238 -2.3559 2.4286 16 6 3.5175 -3.6846 2.6231 17 8 3.8537 -4.0468 3.7428 18 8 3.6764 -4.4300 1.6654 19 6 2.7165 -1.4715 3.4470 20 16 2.0119 -0.0523 2.8058 21 1 -0.3634 0.5138 -0.8900 22 1 -0.3633 -1.0277 0.0005 23 1 -0.3633 0.5139 0.8900 24 1 1.8934 -0.5139 -0.8899 25 1 2.9173 1.4512 0.4560 26 1 1.0871 1.9023 -1.8101 27 1 2.7589 1.3112 -1.9652 28 1 0.6356 4.1877 -1.1352 29 1 1.4501 6.5090 -1.0682 30 1 3.8601 6.9757 -1.2215 31 1 7.7933 4.3995 -1.6519 32 1 7.3826 6.6141 -1.5017 33 1 4.6401 2.7714 -1.5039 34 1 2.9578 -1.6404 4.4861 There are 53 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 53 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 REAL300018664046.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:25:55 Heat of formation + Delta-G solvation = 4.608077 kcal Electronic energy + Delta-G solvation = -21892.065462 eV Core-core repulsion = 18150.189245 eV Total energy + Delta-G solvation = -3741.876217 eV No. of doubly occupied orbitals = 53 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 294.086 amu Computer time = 0.71 seconds Orbital eigenvalues (eV) -41.13293 -40.89773 -39.16828 -37.77521 -35.08675 -34.09481 -33.18772 -32.60167 -32.14879 -31.34829 -30.09051 -27.12194 -26.25402 -24.02319 -23.71059 -22.21588 -21.62583 -20.30651 -18.67926 -17.98570 -17.31369 -17.03195 -16.59388 -16.41012 -16.22459 -15.75357 -15.72836 -15.57448 -15.39762 -15.11055 -14.76938 -14.67376 -14.19486 -14.06531 -13.57525 -13.39952 -13.30550 -13.00682 -12.80296 -12.42187 -12.22343 -11.33513 -11.22762 -10.69006 -10.63705 -10.59659 -10.58543 -10.54963 -10.46753 -10.23470 -10.05671 -9.69877 -9.66638 -6.62937 -2.81569 -0.52712 -0.39431 -0.33074 0.41056 0.71947 1.38220 2.03470 2.72390 2.89320 3.13786 3.29884 3.36517 3.52484 3.62352 3.79984 3.93623 4.03603 4.17324 4.27594 4.33525 4.42613 4.47130 4.49848 4.69179 4.75204 4.89913 4.91460 4.96327 5.05611 5.09294 5.28340 5.39164 5.69585 6.00897 6.36184 6.54441 6.73154 7.65454 8.11731 Molecular weight = 294.09amu Principal moments of inertia in cm(-1) A = 0.017389 B = 0.003733 C = 0.003375 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1609.872977 B = 7498.807425 C = 8294.557423 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.130 4.130 2 C 0.169 3.831 3 N -0.668 5.668 4 C 0.093 3.907 5 C -0.026 4.026 6 C -0.054 4.054 7 C -0.039 4.039 8 C -0.103 4.103 9 C 0.312 3.688 10 O -0.762 6.762 11 O -0.739 6.739 12 C -0.118 4.118 13 C -0.013 4.013 14 N -0.466 5.466 15 C -0.037 4.037 16 C 0.531 3.469 17 O -0.717 6.717 18 O -0.714 6.714 19 C -0.267 4.267 20 S 0.308 5.692 21 H 0.106 0.894 22 H 0.044 0.956 23 H 0.077 0.923 24 H 0.069 0.931 25 H 0.341 0.659 26 H 0.145 0.855 27 H 0.050 0.950 28 H 0.212 0.788 29 H 0.225 0.775 30 H 0.178 0.822 31 H 0.329 0.671 32 H 0.333 0.667 33 H 0.152 0.848 34 H 0.179 0.821 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -17.905 28.834 -9.720 35.305 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 -0.189 4.189 2 C 0.057 3.943 3 N -0.300 5.300 4 C -0.035 4.035 5 C -0.026 4.026 6 C -0.071 4.071 7 C -0.055 4.055 8 C -0.121 4.121 9 C 0.307 3.693 10 O -0.594 6.594 11 O -0.571 6.571 12 C -0.136 4.136 13 C -0.292 4.292 14 N -0.182 5.182 15 C -0.172 4.172 16 C 0.368 3.632 17 O -0.635 6.635 18 O -0.630 6.630 19 C -0.408 4.408 20 S 0.565 5.435 21 H 0.124 0.876 22 H 0.063 0.937 23 H 0.096 0.904 24 H 0.087 0.913 25 H 0.159 0.841 26 H 0.163 0.837 27 H 0.068 0.932 28 H 0.229 0.771 29 H 0.242 0.758 30 H 0.195 0.805 31 H 0.163 0.837 32 H 0.167 0.833 33 H 0.169 0.831 34 H 0.196 0.804 Dipole moment (debyes) X Y Z Total from point charges -20.162 29.026 -9.524 36.602 hybrid contribution 4.917 -1.808 -0.094 5.240 sum -15.245 27.217 -9.619 32.645 Atomic orbital electron populations 1.21837 0.89699 1.02071 1.05244 1.20110 0.97911 0.86637 0.89686 1.60919 1.33737 1.17264 1.18087 1.21291 1.04440 0.88279 0.89459 1.19925 0.85223 0.98378 0.99115 1.22305 1.03563 0.90088 0.91149 1.22052 0.87501 1.00086 0.95888 1.22293 0.88790 1.01162 0.99823 1.28865 0.34224 0.93982 1.12226 1.93462 1.25261 1.41171 1.99475 1.93422 1.23187 1.41095 1.99409 1.21800 0.95649 0.94561 1.01565 1.27977 1.04021 0.94652 1.02571 1.66855 1.11880 1.12720 1.26784 1.22701 1.05202 1.01122 0.88144 1.16536 0.77471 0.84022 0.85209 1.90697 1.62524 1.79603 1.30668 1.90690 1.65689 1.58865 1.47782 1.27357 1.07564 1.00317 1.05610 1.81575 1.52042 1.11520 0.98397 0.87572 0.93655 0.90441 0.91340 0.84053 0.83724 0.93220 0.77126 0.75815 0.80458 0.83700 0.83278 0.83102 0.80384 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 C -0.13 -1.86 9.40 71.98 0.68 -1.18 16 2 C 0.17 3.49 3.12 44.17 0.14 3.63 16 3 N -0.67 -8.62 6.09 -499.44 -3.04 -11.66 16 4 C 0.09 0.60 5.61 85.55 0.48 1.07 16 5 C -0.03 -0.14 5.39 -19.90 -0.11 -0.25 16 6 C -0.05 0.15 9.70 22.33 0.22 0.37 16 7 C -0.04 0.11 10.03 22.24 0.22 0.34 16 8 C -0.10 -0.82 9.75 22.48 0.22 -0.60 16 9 C 0.31 5.91 9.80 22.83 0.22 6.14 16 10 O -0.76 -31.38 17.25 -127.47 -2.20 -33.58 16 11 O -0.74 -27.10 17.25 -127.47 -2.20 -29.29 16 12 C -0.12 -1.73 9.40 22.49 0.21 -1.51 16 13 C -0.01 -0.43 5.93 88.60 0.53 0.09 16 14 N -0.47 -22.88 10.56 -180.35 -1.90 -24.78 16 15 C -0.04 -2.11 6.74 40.69 0.27 -1.83 16 16 C 0.53 38.41 8.03 70.07 0.56 38.98 16 17 O -0.72 -54.32 17.63 17.44 0.31 -54.01 16 18 O -0.71 -56.25 17.92 17.46 0.31 -55.94 16 19 C -0.27 -11.77 10.69 67.41 0.72 -11.05 16 20 S 0.31 8.70 22.57 -56.49 -1.27 7.42 16 21 H 0.11 0.65 7.45 -2.39 -0.02 0.64 16 22 H 0.04 0.87 8.14 -2.39 -0.02 0.85 16 23 H 0.08 0.97 8.14 -2.39 -0.02 0.95 16 24 H 0.07 1.58 7.80 -2.39 -0.02 1.56 16 25 H 0.34 5.73 8.24 -89.69 -0.74 4.99 16 26 H 0.15 -0.11 7.38 -2.39 -0.02 -0.13 16 27 H 0.05 0.48 8.00 -2.38 -0.02 0.46 16 28 H 0.21 -2.27 8.06 -2.91 -0.02 -2.30 16 29 H 0.23 -2.74 8.06 -2.91 -0.02 -2.76 16 30 H 0.18 1.52 7.77 -2.91 -0.02 1.50 16 31 H 0.33 12.15 8.90 -74.06 -0.66 11.49 16 32 H 0.33 11.01 8.90 -74.06 -0.66 10.35 16 33 H 0.15 3.06 7.77 -2.91 -0.02 3.04 16 34 H 0.18 7.64 8.05 -2.91 -0.02 7.62 16 Total: -1.00 -121.47 325.50 -7.92 -129.39 By element: Atomic # 1 Polarization: 40.55 SS G_CDS: -2.29 Total: 38.26 kcal Atomic # 6 Polarization: 29.83 SS G_CDS: 4.36 Total: 34.19 kcal Atomic # 7 Polarization: -31.50 SS G_CDS: -4.95 Total: -36.44 kcal Atomic # 8 Polarization: -169.05 SS G_CDS: -3.78 Total: -172.82 kcal Atomic # 16 Polarization: 8.70 SS G_CDS: -1.27 Total: 7.42 kcal Total: -121.47 -7.92 -129.39 kcal The number of atoms in the molecule is 34 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. REAL300018664046.mol2 35 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 133.996 kcal (2) G-P(sol) polarization free energy of solvation -121.466 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 12.530 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.922 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -129.388 kcal (6) G-S(sol) free energy of system = (1) + (5) 4.608 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.71 seconds