Wall clock time and date at job start Fri Jan 17 2020 00:07:00 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= 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 O 2 2 C 1.22469 * 1 3 3 O 1.22478 * 120.00166 * 2 1 4 4 C 1.46160 * 119.99969 * 180.02562 * 2 1 3 5 5 C 1.36965 * 126.19182 * 359.97438 * 4 2 1 6 6 N 1.30809 * 113.90727 * 179.73192 * 5 4 2 7 7 C 1.29451 * 117.49207 * 0.51515 * 6 5 4 8 8 C 1.50700 * 124.70212 * 179.76537 * 7 6 5 9 9 C 1.53001 * 109.47117 * 89.69717 * 8 7 6 10 10 N 1.46902 * 109.46901 * 180.02562 * 9 8 7 11 11 H 1.00901 * 109.47186 * 300.00654 * 10 9 8 12 12 H 1.00902 * 109.46701 * 60.00665 * 10 9 8 13 13 C 1.46901 * 109.46784 * 180.02562 * 10 9 8 14 14 C 1.50701 * 109.46921 * 180.02562 * 13 10 9 15 15 C 1.38351 * 119.93630 * 269.72691 * 14 13 10 16 16 C 1.38389 * 120.23999 * 179.76622 * 15 14 13 17 17 C 1.37951 * 120.12631 * 0.50935 * 16 15 14 18 18 C 1.39413 * 119.87178 * 359.74656 * 17 16 15 19 Xx 1.57006 * 120.11727 * 179.97438 * 18 17 16 20 19 O 1.41999 * 119.99982 * 180.02562 * 19 18 17 21 20 O 1.42000 * 120.00212 * 0.02562 * 19 18 17 22 21 C 1.37990 * 119.94108 * 90.00324 * 14 13 10 23 22 S 1.70932 * 110.60531 * 359.50418 * 7 6 5 24 23 H 1.08006 * 123.04255 * 0.02750 * 5 4 2 25 24 H 1.09001 * 109.46429 * 329.70161 * 8 7 6 26 25 H 1.08992 * 109.47479 * 209.70413 * 8 7 6 27 26 H 1.09001 * 109.46652 * 60.00585 * 9 8 7 28 27 H 1.08992 * 109.47514 * 300.00674 * 9 8 7 29 28 H 1.09002 * 109.47401 * 300.00318 * 13 10 9 30 29 H 1.09001 * 109.46874 * 60.00306 * 13 10 9 31 30 H 1.07999 * 119.88230 * 359.97438 * 15 14 13 32 31 H 1.08006 * 119.93845 * 180.23335 * 16 15 14 33 32 H 1.07993 * 120.06522 * 179.76697 * 17 16 15 34 33 H 0.96699 * 114.00363 * 179.97438 * 20 19 18 35 34 H 0.96693 * 113.99917 * 180.02562 * 21 19 18 36 35 H 1.08000 * 120.06170 * 359.95328 * 22 14 13 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 1.2247 0.0000 0.0000 3 8 1.8371 1.0607 0.0000 4 6 1.9555 -1.2658 -0.0006 5 6 1.4026 -2.5189 -0.0006 6 7 2.2827 -3.4866 -0.0068 7 6 3.5343 -3.1562 -0.0016 8 6 4.6801 -4.1350 -0.0022 9 6 5.0673 -4.4660 -1.4450 10 7 6.1838 -5.4207 -1.4455 11 1 6.9749 -5.0133 -0.9699 12 1 5.9040 -6.2656 -0.9701 13 6 6.5559 -5.7380 -2.8308 14 6 7.7009 -6.7179 -2.8314 15 6 9.0050 -6.2559 -2.8366 16 6 10.0612 -7.1500 -2.8324 17 6 9.8187 -8.5081 -2.8334 18 6 8.5066 -8.9791 -2.8335 19 8 6.8865 -11.0006 -2.8359 20 8 9.3058 -11.4433 -2.8364 21 6 7.4467 -8.0741 -2.8325 22 16 3.7075 -1.4556 -0.0012 23 1 0.3365 -2.6922 -0.0007 24 1 4.3783 -5.0478 0.5115 25 1 5.5345 -3.6946 0.5114 26 1 5.3690 -3.5532 -1.9587 27 1 4.2128 -4.9065 -1.9586 28 1 5.7014 -6.1780 -3.3449 29 1 6.8582 -4.8251 -3.3440 30 1 9.1995 -5.1935 -2.8407 31 1 11.0773 -6.7840 -2.8327 32 1 10.6437 -9.2050 -2.8339 33 1 6.8128 -11.9647 -2.8374 34 1 9.0332 -12.3710 -2.8379 35 1 6.4283 -8.4337 -2.8321 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018422149.mol2 36 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 00:07:00 Heat of formation + Delta-G solvation = 91.852083 kcal Electronic energy + Delta-G solvation = -21425.195742 eV Core-core repulsion = 17673.446970 eV Total energy + Delta-G solvation = -3751.748772 eV No. of doubly occupied orbitals = 53 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.094 amu Computer time = 0.70 seconds Orbital eigenvalues (eV) -41.90872 -40.81116 -40.01263 -39.33423 -35.12418 -34.77331 -33.19878 -32.95959 -32.59110 -32.21909 -30.20444 -27.67532 -26.22724 -24.26857 -24.00032 -22.86663 -22.50140 -20.10015 -19.82074 -18.84250 -18.29429 -17.55214 -17.40402 -17.01994 -16.88023 -16.12819 -15.90902 -15.77099 -15.69173 -15.29367 -15.18873 -15.00385 -14.88258 -14.46929 -14.43172 -14.32585 -13.70547 -13.36159 -13.28450 -12.74009 -12.52520 -12.32097 -11.38076 -11.27066 -10.93109 -10.83527 -10.76574 -10.61217 -10.51791 -10.35776 -10.28038 -10.10190 -9.83788 -6.66532 -2.84267 -0.75905 -0.59730 -0.55471 0.34894 0.79904 1.05456 1.62060 1.92725 2.53034 2.83547 2.90046 3.08830 3.17479 3.21353 3.40294 3.42826 3.54103 3.66732 3.79955 3.86225 4.07114 4.13060 4.20049 4.36148 4.39252 4.46015 4.55391 4.61129 4.65763 4.75533 4.82771 4.88235 4.94298 5.15344 5.18452 6.26506 6.45302 6.59157 7.68174 7.99089 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.720 6.720 2 C 0.526 3.474 3 O -0.721 6.721 4 C -0.326 4.326 5 C 0.070 3.930 6 N -0.477 5.477 7 C 0.031 3.969 8 C -0.067 4.067 9 C 0.011 3.989 10 N -0.490 5.490 11 H 0.451 0.549 12 H 0.443 0.557 13 C 0.056 3.944 14 C -0.075 4.075 15 C -0.042 4.042 16 C -0.054 4.054 17 C -0.103 4.103 18 C 0.300 3.700 19 O -0.740 6.740 20 O -0.760 6.760 21 C -0.084 4.084 22 S 0.224 5.776 23 H 0.159 0.841 24 H 0.134 0.866 25 H 0.148 0.852 26 H 0.159 0.841 27 H 0.139 0.861 28 H 0.160 0.840 29 H 0.199 0.801 30 H 0.232 0.768 31 H 0.205 0.795 32 H 0.157 0.843 33 H 0.335 0.665 34 H 0.332 0.668 35 H 0.187 0.813 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 31.025 -16.799 -7.963 36.169 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 -0.639 6.639 2 C 0.364 3.636 3 O -0.639 6.639 4 C -0.450 4.450 5 C -0.085 4.085 6 N -0.192 5.192 7 C -0.245 4.245 8 C -0.108 4.108 9 C -0.114 4.114 10 N 0.016 4.984 11 H 0.288 0.712 12 H 0.278 0.722 13 C -0.066 4.066 14 C -0.076 4.076 15 C -0.059 4.059 16 C -0.071 4.071 17 C -0.121 4.121 18 C 0.295 3.705 19 O -0.572 6.572 20 O -0.592 6.592 21 C -0.102 4.102 22 S 0.481 5.519 23 H 0.176 0.824 24 H 0.152 0.848 25 H 0.166 0.834 26 H 0.177 0.823 27 H 0.157 0.843 28 H 0.178 0.822 29 H 0.216 0.784 30 H 0.248 0.752 31 H 0.222 0.778 32 H 0.174 0.826 33 H 0.170 0.830 34 H 0.166 0.834 35 H 0.204 0.796 Dipole moment (debyes) X Y Z Total from point charges 31.696 -14.656 -8.215 35.874 hybrid contribution -2.062 -3.259 0.453 3.883 sum 29.634 -17.915 -7.761 35.488 Atomic orbital electron populations 1.90780 1.19037 1.91085 1.62982 1.16371 0.85658 0.85712 0.75833 1.90767 1.74025 1.35926 1.63186 1.28066 1.00312 1.02041 1.14547 1.22249 1.00840 0.85764 0.99635 1.66031 1.01133 1.34936 1.17115 1.27989 0.96308 0.97149 1.03079 1.20902 0.93247 0.98507 0.98125 1.23625 0.91733 0.97550 0.98478 1.43891 1.18258 1.19505 1.16781 0.71194 0.72234 1.22776 0.98612 1.03190 0.82004 1.19739 0.96796 0.86002 1.05079 1.22585 0.89139 1.04874 0.89270 1.21980 1.04799 0.84002 0.96297 1.22333 0.94536 0.97208 0.98000 1.28690 0.94466 0.34520 1.12803 1.93292 1.40711 1.23195 1.99988 1.93365 1.40630 1.25168 1.99987 1.22047 1.01711 0.88656 0.97796 1.83211 1.00781 1.03164 1.64743 0.82389 0.84770 0.83369 0.82302 0.84298 0.82216 0.78382 0.75183 0.77848 0.82580 0.82968 0.83381 0.79583 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 O -0.72 -39.06 17.77 17.20 0.31 -38.76 16 2 C 0.53 24.23 8.02 69.88 0.56 24.79 16 3 O -0.72 -37.11 17.87 17.17 0.31 -36.80 16 4 C -0.33 -8.47 6.51 24.03 0.16 -8.31 16 5 C 0.07 1.28 11.17 84.55 0.94 2.23 16 6 N -0.48 -1.50 10.50 -189.40 -1.99 -3.48 16 7 C 0.03 -0.30 6.63 88.46 0.59 0.29 16 8 C -0.07 2.31 6.02 29.85 0.18 2.48 16 9 C 0.01 -0.53 5.35 86.30 0.46 -0.07 16 10 N -0.49 29.58 1.74 -517.93 -0.90 28.67 16 11 H 0.45 -30.31 8.66 -89.69 -0.78 -31.09 16 12 H 0.44 -27.37 8.67 -89.69 -0.78 -28.15 16 13 C 0.06 -3.20 5.50 85.56 0.47 -2.73 16 14 C -0.08 3.58 5.35 -19.90 -0.11 3.47 16 15 C -0.04 1.99 9.70 22.33 0.22 2.20 16 16 C -0.05 2.02 10.03 22.24 0.22 2.24 16 17 C -0.10 2.45 9.75 22.48 0.22 2.67 16 18 C 0.30 -5.36 9.80 22.82 0.22 -5.13 16 19 O -0.74 -5.79 17.25 -127.47 -2.20 -7.99 16 20 O -0.76 -9.03 17.25 -127.47 -2.20 -11.23 16 21 C -0.08 2.76 9.40 22.48 0.21 2.97 16 22 S 0.22 0.93 23.00 -56.49 -1.30 -0.37 16 23 H 0.16 3.46 8.06 -2.91 -0.02 3.44 16 24 H 0.13 -4.91 8.14 -2.39 -0.02 -4.93 16 25 H 0.15 -6.16 8.14 -2.39 -0.02 -6.18 16 26 H 0.16 -7.95 8.14 -2.39 -0.02 -7.97 16 27 H 0.14 -6.27 8.14 -2.39 -0.02 -6.29 16 28 H 0.16 -9.04 8.08 -2.39 -0.02 -9.06 16 29 H 0.20 -12.58 8.08 -2.39 -0.02 -12.60 16 30 H 0.23 -13.37 8.06 -2.91 -0.02 -13.39 16 31 H 0.20 -8.41 8.06 -2.91 -0.02 -8.44 16 32 H 0.16 -2.69 7.77 -2.91 -0.02 -2.71 16 33 H 0.34 2.44 8.90 -74.06 -0.66 1.78 16 34 H 0.33 3.34 8.90 -74.06 -0.66 2.68 16 35 H 0.19 -5.95 7.77 -2.91 -0.02 -5.97 16 Total: 0.00 -165.01 332.17 -6.73 -171.75 By element: Atomic # 1 Polarization: -125.79 SS G_CDS: -3.11 Total: -128.89 kcal Atomic # 6 Polarization: 22.76 SS G_CDS: 4.35 Total: 27.10 kcal Atomic # 7 Polarization: 28.08 SS G_CDS: -2.89 Total: 25.19 kcal Atomic # 8 Polarization: -90.99 SS G_CDS: -3.78 Total: -94.77 kcal Atomic # 16 Polarization: 0.93 SS G_CDS: -1.30 Total: -0.37 kcal Total: -165.01 -6.73 -171.75 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. REAL300018422149.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 263.598 kcal (2) G-P(sol) polarization free energy of solvation -165.012 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 98.586 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.734 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -171.746 kcal (6) G-S(sol) free energy of system = (1) + (5) 91.852 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.70 seconds