Wall clock time and date at job start Thu Jan 16 2020 23:31:03 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 1.22397 * 1 3 3 O 1.22398 * 119.99839 * 2 1 4 4 C 1.46870 * 119.99977 * 180.02562 * 2 1 3 5 5 C 1.36468 * 122.59983 * 359.97438 * 4 2 1 6 6 S 1.71003 * 108.99550 * 180.02562 * 5 4 2 7 7 C 1.75962 * 90.66143 * 359.97438 * 6 5 4 8 8 C 1.47932 * 125.19258 * 179.97438 * 7 6 5 9 9 C 1.39503 * 120.13659 * 180.02562 * 8 7 6 10 10 C 1.37987 * 119.85435 * 179.97438 * 9 8 7 11 11 C 1.38327 * 120.14418 * 359.71987 * 10 9 8 12 12 C 1.38368 * 120.27921 * 0.55786 * 11 10 9 13 13 C 1.50702 * 119.93143 * 179.71998 * 12 11 10 14 14 N 1.46890 * 109.46882 * 269.72367 * 13 12 11 15 15 H 1.00900 * 109.47480 * 60.00129 * 14 13 12 16 16 H 1.00903 * 109.47862 * 299.99879 * 14 13 12 17 17 C 1.46906 * 109.47112 * 179.97438 * 14 13 12 18 18 C 1.50697 * 109.47418 * 180.02562 * 17 14 13 19 19 C 1.37951 * 120.06162 * 259.99892 * 18 17 14 20 20 C 1.38392 * 120.12089 * 180.02562 * 19 18 17 21 21 C 1.38343 * 120.24534 * 359.97438 * 20 19 18 22 22 C 1.37999 * 120.12369 * 359.97438 * 21 20 19 23 23 C 1.39364 * 119.87237 * 0.30653 * 22 21 20 24 Xx 1.57007 * 120.11986 * 179.71825 * 23 22 21 25 24 O 1.42000 * 119.99633 * 359.97438 * 24 23 22 26 25 O 1.41998 * 119.99872 * 179.97438 * 24 23 22 27 26 C 1.37957 * 120.13655 * 359.44291 * 12 11 10 28 27 N 1.29689 * 109.61517 * 0.22860 * 7 6 5 29 28 H 1.08002 * 125.50591 * 0.02562 * 5 4 2 30 29 H 1.07999 * 120.07077 * 359.97438 * 9 8 7 31 30 H 1.08003 * 119.92973 * 180.02562 * 10 9 8 32 31 H 1.07996 * 119.86287 * 180.29539 * 11 10 9 33 32 H 1.09002 * 109.46956 * 149.72138 * 13 12 11 34 33 H 1.09003 * 109.46804 * 29.72616 * 13 12 11 35 34 H 1.09002 * 109.46804 * 59.99722 * 17 14 13 36 35 H 1.09003 * 109.46725 * 300.00342 * 17 14 13 37 36 H 1.08005 * 119.94143 * 0.04463 * 19 18 17 38 37 H 1.07998 * 119.87706 * 180.02562 * 20 19 18 39 38 H 1.07999 * 119.93927 * 180.02562 * 21 20 19 40 39 H 1.08002 * 120.06049 * 180.02562 * 22 21 20 41 40 H 0.96705 * 113.99766 * 180.02562 * 25 24 23 42 41 H 0.96703 * 113.99809 * 179.97438 * 26 24 23 43 42 H 1.07998 * 120.06589 * 180.29673 * 27 12 11 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 1.2240 0.0000 0.0000 3 8 1.8359 1.0600 0.0000 4 6 1.9583 -1.2719 -0.0006 5 6 1.3303 -2.4835 -0.0006 6 16 2.5096 -3.7218 -0.0006 7 6 3.7978 -2.5230 -0.0014 8 6 5.2455 -2.8272 -0.0012 9 6 6.1789 -1.7905 -0.0013 10 6 7.5279 -2.0808 -0.0006 11 6 7.9553 -3.3964 0.0061 12 6 7.0345 -4.4292 0.0004 13 6 7.5088 -5.8596 0.0014 14 7 7.6635 -6.3250 -1.3832 15 1 8.3398 -5.7467 -1.8589 16 1 6.7759 -6.2654 -1.8594 17 6 8.1265 -7.7192 -1.3824 18 6 8.2858 -8.1965 -2.8029 19 6 7.3046 -8.9715 -3.3856 20 6 7.4499 -9.4109 -4.6898 21 6 8.5784 -9.0758 -5.4165 22 6 9.5658 -8.3002 -4.8439 23 6 9.4274 -7.8598 -3.5289 24 8 11.7096 -6.6371 -3.6130 25 8 10.4063 -6.5348 -1.5296 26 6 5.6830 -4.1521 -0.0003 27 7 3.2842 -1.3321 0.0033 28 1 0.2610 -2.6358 -0.0006 29 1 5.8465 -0.7629 -0.0019 30 1 8.2517 -1.2792 -0.0003 31 1 9.0122 -3.6184 0.0114 32 1 6.7782 -6.4843 0.5153 33 1 8.4677 -5.9240 0.5157 34 1 7.3962 -8.3442 -0.8684 35 1 9.0855 -7.7832 -0.8682 36 1 6.4212 -9.2355 -2.8231 37 1 6.6790 -10.0171 -5.1423 38 1 8.6865 -9.4211 -6.4341 39 1 10.4462 -8.0388 -5.4122 40 1 12.3441 -6.0959 -3.1233 41 1 11.1478 -6.0020 -1.2112 42 1 4.9653 -4.9591 0.0002 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300018087210.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 23:31:03 Heat of formation + Delta-G solvation = 130.946958 kcal Electronic energy + Delta-G solvation = -29506.507519 eV Core-core repulsion = 25088.011846 eV Total energy + Delta-G solvation = -4418.495672 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 357.109 amu Computer time = 1.51 seconds Orbital eigenvalues (eV) -41.96767 -41.12674 -40.57715 -39.45876 -38.76333 -35.15410 -34.41507 -33.29402 -33.10349 -32.49792 -32.45522 -32.02149 -30.47422 -28.00397 -26.77918 -26.49658 -24.53476 -24.02009 -23.42855 -22.85219 -21.44612 -20.20024 -19.77885 -19.00374 -18.41338 -17.73597 -17.36822 -17.10332 -17.01405 -16.80275 -16.36082 -16.24683 -16.15373 -15.92551 -15.69699 -15.52639 -15.07293 -15.03216 -14.96721 -14.76038 -14.39002 -14.20538 -14.16107 -13.69847 -13.62603 -13.31366 -13.15189 -13.09527 -12.75292 -12.52435 -12.24919 -11.31419 -11.10485 -11.08647 -10.83207 -10.74917 -10.70674 -10.64454 -10.51596 -10.29722 -10.13411 -10.08772 -10.06986 -9.24317 -6.50563 -2.99907 -0.83665 -0.76660 -0.42100 -0.01145 0.22497 0.27353 0.47882 1.25715 1.52142 2.03520 2.46363 2.61325 2.77045 2.85445 3.04452 3.26367 3.30603 3.35865 3.44890 3.66191 3.71118 3.79569 3.82858 3.89616 3.99805 4.07626 4.10556 4.17035 4.21288 4.33062 4.34501 4.44515 4.47381 4.58192 4.58749 4.67194 4.77162 4.85644 4.88629 4.93274 5.02341 5.17197 5.21397 5.34711 5.45096 5.75780 6.43466 6.62350 6.67344 7.63343 8.05925 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.718 6.718 2 C 0.525 3.475 3 O -0.716 6.716 4 C -0.034 4.034 5 C -0.252 4.252 6 S 0.283 5.717 7 C 0.048 3.952 8 C -0.040 4.040 9 C -0.086 4.086 10 C -0.127 4.127 11 C -0.065 4.065 12 C -0.127 4.127 13 C 0.066 3.934 14 N -0.499 5.499 15 H 0.430 0.570 16 H 0.440 0.560 17 C 0.050 3.950 18 C -0.118 4.118 19 C -0.025 4.025 20 C -0.094 4.094 21 C -0.043 4.043 22 C -0.136 4.136 23 C 0.326 3.674 24 O -0.765 6.765 25 O -0.696 6.696 26 C -0.058 4.058 27 N -0.466 5.466 28 H 0.180 0.820 29 H 0.089 0.911 30 H 0.134 0.866 31 H 0.169 0.831 32 H 0.185 0.815 33 H 0.153 0.847 34 H 0.207 0.793 35 H 0.151 0.849 36 H 0.238 0.762 37 H 0.196 0.804 38 H 0.186 0.814 39 H 0.157 0.843 40 H 0.330 0.670 41 H 0.348 0.652 42 H 0.176 0.824 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 25.939 -46.845 -9.054 54.308 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 -0.636 6.636 2 C 0.361 3.639 3 O -0.633 6.633 4 C -0.169 4.169 5 C -0.393 4.393 6 S 0.542 5.458 7 C -0.227 4.227 8 C -0.044 4.044 9 C -0.108 4.108 10 C -0.145 4.145 11 C -0.084 4.084 12 C -0.128 4.128 13 C -0.055 4.055 14 N 0.007 4.993 15 H 0.264 0.736 16 H 0.275 0.725 17 C -0.071 4.071 18 C -0.119 4.119 19 C -0.042 4.042 20 C -0.111 4.111 21 C -0.061 4.061 22 C -0.154 4.154 23 C 0.318 3.682 24 O -0.595 6.595 25 O -0.531 6.531 26 C -0.079 4.079 27 N -0.182 5.182 28 H 0.197 0.803 29 H 0.107 0.893 30 H 0.152 0.848 31 H 0.187 0.813 32 H 0.203 0.797 33 H 0.170 0.830 34 H 0.224 0.776 35 H 0.168 0.832 36 H 0.254 0.746 37 H 0.213 0.787 38 H 0.203 0.797 39 H 0.174 0.826 40 H 0.165 0.835 41 H 0.187 0.813 42 H 0.193 0.807 Dipole moment (debyes) X Y Z Total from point charges 24.907 -48.116 -9.411 54.992 hybrid contribution 1.084 4.315 0.241 4.455 sum 25.990 -43.801 -9.171 51.751 Atomic orbital electron populations 1.90717 1.18264 1.91015 1.63578 1.16708 0.85382 0.85846 0.75935 1.90711 1.74382 1.36076 1.62091 1.22357 0.89242 0.98628 1.06661 1.27238 1.07749 0.96736 1.07596 1.81621 0.92421 1.06169 1.65625 1.26915 1.00008 0.90531 1.05285 1.18047 0.85038 0.96146 1.05144 1.21499 0.94530 0.98944 0.95816 1.21348 0.93640 0.99517 1.00033 1.21700 1.01805 0.90891 0.94016 1.19542 0.91383 0.95546 1.06283 1.22515 1.10664 0.91355 0.80924 1.44323 1.21497 1.15893 1.17592 0.73589 0.72507 1.22799 1.10488 0.80810 0.92991 1.20650 0.88870 1.03674 0.98679 1.22350 0.96252 0.90596 0.95004 1.22438 0.97516 0.96862 0.94311 1.21981 0.89520 0.91981 1.02571 1.22097 1.03127 0.97918 0.92218 1.29083 0.65019 0.87450 0.86599 1.93422 1.47133 1.75781 1.43164 1.92978 1.43472 1.76768 1.39887 1.21394 0.97102 0.93267 0.96149 1.66823 1.10829 1.25934 1.14599 0.80310 0.89305 0.84811 0.81325 0.79714 0.82953 0.77578 0.83177 0.74589 0.78664 0.79663 0.82595 0.83541 0.81322 0.80683 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -43.61 17.58 17.44 0.31 -43.30 16 2 C 0.52 29.71 8.03 70.08 0.56 30.27 16 3 O -0.72 -45.91 17.89 17.44 0.31 -45.59 16 4 C -0.03 -1.31 6.67 40.86 0.27 -1.04 16 5 C -0.25 -6.16 10.63 67.41 0.72 -5.44 16 6 S 0.28 1.12 22.11 -56.49 -1.25 -0.12 16 7 C 0.05 0.60 7.31 87.58 0.64 1.24 16 8 C -0.04 0.03 5.87 -20.09 -0.12 -0.09 16 9 C -0.09 -0.29 9.67 22.52 0.22 -0.07 16 10 C -0.13 0.98 10.03 22.23 0.22 1.20 16 11 C -0.06 1.35 9.69 22.32 0.22 1.57 16 12 C -0.13 3.62 5.35 -19.90 -0.11 3.52 16 13 C 0.07 -2.92 5.50 85.56 0.47 -2.45 16 14 N -0.50 23.83 1.59 -521.98 -0.83 23.00 16 15 H 0.43 -18.17 7.07 -89.69 -0.63 -18.81 16 16 H 0.44 -23.82 8.66 -89.69 -0.78 -24.60 16 17 C 0.05 -2.35 4.65 85.55 0.40 -1.96 16 18 C -0.12 4.78 5.38 -19.65 -0.11 4.67 16 19 C -0.03 1.13 9.66 22.24 0.21 1.34 16 20 C -0.09 3.74 10.04 22.33 0.22 3.96 16 21 C -0.04 1.42 10.03 22.24 0.22 1.64 16 22 C -0.14 3.46 9.75 22.48 0.22 3.68 16 23 C 0.33 -8.78 9.76 22.82 0.22 -8.56 16 24 O -0.76 -0.22 17.25 -127.47 -2.20 -2.42 16 25 O -0.70 15.03 12.38 -127.47 -1.58 13.45 16 26 C -0.06 1.14 9.25 22.52 0.21 1.35 16 27 N -0.47 -14.42 10.06 -179.05 -1.80 -16.22 16 28 H 0.18 4.33 8.01 -2.91 -0.02 4.30 16 29 H 0.09 1.30 7.81 -2.91 -0.02 1.28 16 30 H 0.13 -1.03 8.06 -2.91 -0.02 -1.06 16 31 H 0.17 -4.59 8.06 -2.91 -0.02 -4.61 16 32 H 0.19 -9.55 8.08 -2.39 -0.02 -9.57 16 33 H 0.15 -6.71 8.08 -2.39 -0.02 -6.73 16 34 H 0.21 -12.01 8.00 -2.39 -0.02 -12.03 16 35 H 0.15 -6.11 5.75 -2.39 -0.01 -6.13 16 36 H 0.24 -13.02 8.04 -2.91 -0.02 -13.04 16 37 H 0.20 -8.48 8.06 -2.91 -0.02 -8.50 16 38 H 0.19 -6.47 8.06 -2.91 -0.02 -6.49 16 39 H 0.16 -2.95 7.77 -2.91 -0.02 -2.97 16 40 H 0.33 -0.57 8.90 -74.05 -0.66 -1.23 16 41 H 0.35 -6.57 8.90 -74.06 -0.66 -7.22 16 42 H 0.18 -5.00 7.28 -2.91 -0.02 -5.03 16 Total: 0.00 -153.48 380.73 -5.35 -158.83 By element: Atomic # 1 Polarization: -119.44 SS G_CDS: -3.01 Total: -122.45 kcal Atomic # 6 Polarization: 30.14 SS G_CDS: 4.70 Total: 34.84 kcal Atomic # 7 Polarization: 9.40 SS G_CDS: -2.63 Total: 6.77 kcal Atomic # 8 Polarization: -74.71 SS G_CDS: -3.16 Total: -77.87 kcal Atomic # 16 Polarization: 1.12 SS G_CDS: -1.25 Total: -0.12 kcal Total: -153.48 -5.35 -158.83 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. REAL300018087210.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 289.773 kcal (2) G-P(sol) polarization free energy of solvation -153.479 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 136.294 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.347 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -158.826 kcal (6) G-S(sol) free energy of system = (1) + (5) 130.947 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.51 seconds