Wall clock time and date at job start Mon Jan 13 2020 21:54:15 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 1.21924 * 1 3 3 O 1.21920 * 120.00047 * 2 1 4 4 C 1.50708 * 120.00033 * 180.02562 * 2 1 3 5 5 C 1.50700 * 109.22042 * 359.97438 * 4 2 1 6 6 O 1.21281 * 119.99873 * 255.72385 * 5 4 2 7 7 N 1.34775 * 119.99890 * 75.72649 * 5 4 2 8 8 C 1.39677 * 119.99687 * 185.07515 * 7 5 4 9 9 C 1.37846 * 119.64496 * 213.86213 * 8 7 5 10 10 C 1.40289 * 119.56610 * 179.97438 * 9 8 7 11 11 C 1.40768 * 120.97020 * 180.02562 * 10 9 8 12 12 C 1.35725 * 119.99491 * 180.02562 * 11 10 9 13 13 C 1.40471 * 120.84252 * 0.02562 * 12 11 10 14 Xx 1.56996 * 119.72071 * 180.02562 * 13 12 11 15 14 O 1.42001 * 120.00479 * 179.97438 * 14 13 12 16 15 O 1.42010 * 119.99993 * 359.97278 * 14 13 12 17 16 C 1.38439 * 120.56118 * 359.97438 * 13 12 11 18 17 C 1.40171 * 119.49988 * 0.02562 * 17 13 12 19 18 C 1.40762 * 120.98599 * 179.72333 * 18 17 13 20 19 C 1.35869 * 119.90265 * 179.74896 * 19 18 17 21 20 C 1.52580 * 109.22602 * 119.40168 * 4 2 1 22 21 C 1.53016 * 109.99522 * 191.00637 * 21 4 2 23 22 S 1.81752 * 108.81430 * 296.93855 * 22 21 4 24 23 C 1.81743 * 102.22178 * 53.26824 * 23 22 21 25 24 C 1.52582 * 109.22467 * 240.59737 * 4 2 1 26 25 H 0.96992 * 120.00500 * 5.06665 * 7 5 4 27 26 H 1.07999 * 120.21890 * 359.97438 * 9 8 7 28 27 H 1.07996 * 120.00248 * 359.97438 * 11 10 9 29 28 H 1.07996 * 119.57911 * 179.97438 * 12 11 10 30 29 H 0.96695 * 114.00369 * 180.02562 * 15 14 13 31 30 H 0.96692 * 113.99845 * 180.02562 * 16 14 13 32 31 H 1.08000 * 120.24417 * 179.97438 * 17 13 12 33 32 H 1.08004 * 120.04961 * 0.02562 * 19 18 17 34 33 H 1.08000 * 119.55440 * 180.25412 * 20 19 18 35 34 H 1.09001 * 109.39146 * 311.10496 * 21 4 2 36 35 H 1.08997 * 109.38953 * 70.80723 * 21 4 2 37 36 H 1.09001 * 109.58871 * 177.14297 * 22 21 4 38 37 H 1.09004 * 109.70229 * 56.79769 * 22 21 4 39 38 H 1.09000 * 109.58057 * 186.93313 * 24 23 22 40 39 H 1.09004 * 109.68240 * 66.60485 * 24 23 22 41 40 H 1.08992 * 109.38930 * 289.19345 * 25 4 2 42 41 H 1.08996 * 109.39043 * 48.90198 * 25 4 2 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9728 -1.3052 -0.0006 5 6 0.9885 -2.4463 -0.0005 6 8 0.7890 -3.0749 1.0174 7 7 0.3300 -2.7684 -1.1314 8 6 -0.6585 -3.7548 -1.1071 9 6 -0.8358 -4.5696 -2.2048 10 6 -1.8289 -5.5602 -2.1784 11 6 -2.0351 -6.4088 -3.2825 12 6 -3.0019 -7.3602 -3.2358 13 6 -3.8071 -7.5133 -2.0950 14 8 -5.7345 -8.7833 -0.9189 15 8 -5.1046 -9.4664 -3.1962 16 6 -3.6293 -6.6946 -0.9929 17 6 -2.6364 -5.7056 -1.0207 18 6 -2.4324 -4.8523 0.0801 19 6 -1.4601 -3.9045 0.0314 20 6 2.8365 -1.3861 -1.2558 21 6 3.3944 -2.8018 -1.4166 22 16 4.4751 -3.1702 -0.0025 23 6 3.3952 -2.8038 1.4127 24 6 2.8366 -1.3872 1.2545 25 1 0.5425 -2.3151 -1.9622 26 1 -0.2144 -4.4462 -3.0794 27 1 -1.4246 -6.3022 -4.1669 28 1 -3.1546 -8.0073 -4.0868 29 1 -6.3884 -9.4914 -0.9965 30 1 -5.8108 -10.1178 -3.0869 31 1 -4.2516 -6.8165 -0.1186 32 1 -3.0449 -4.9537 0.9638 33 1 -1.3058 -3.2555 0.8807 34 1 2.2324 -1.1351 -2.1276 35 1 3.6617 -0.6788 -1.1734 36 1 3.9683 -2.8656 -2.3412 37 1 2.5740 -3.5190 -1.4458 38 1 3.9695 -2.8688 2.3368 39 1 2.5734 -3.5193 1.4423 40 1 3.6617 -0.6798 1.1728 41 1 2.2324 -1.1371 2.1266 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 REAL300009850703.mol2 42 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 21:54:15 Heat of formation + Delta-G solvation = -40.537667 kcal Electronic energy + Delta-G solvation = -30267.042228 eV Core-core repulsion = 25857.962163 eV Total energy + Delta-G solvation = -4409.080065 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 347.106 amu Computer time = 1.34 seconds Orbital eigenvalues (eV) -42.53794 -41.59686 -39.65441 -38.13041 -36.69251 -35.72051 -34.98537 -34.01920 -33.14480 -32.57377 -32.50623 -31.31254 -30.08696 -28.92292 -24.90691 -24.84765 -24.20053 -23.45283 -23.06268 -21.96886 -20.37003 -19.28214 -18.55107 -18.06987 -17.61995 -17.34499 -17.17013 -16.65689 -16.02224 -15.93886 -15.82900 -15.70928 -15.45703 -15.39702 -15.15459 -15.08028 -14.87016 -14.74448 -14.56806 -14.13211 -13.92157 -13.84689 -13.77538 -13.57514 -13.45470 -13.21079 -13.05664 -12.46826 -12.31725 -11.68320 -11.48544 -11.33776 -11.22421 -11.18328 -11.09860 -10.63888 -10.44273 -10.34817 -10.19389 -9.78128 -9.67746 -9.08786 -8.66203 -6.57809 -2.87634 -1.10971 -0.65767 0.49675 0.79124 1.15495 1.48998 1.61511 1.90772 2.62044 2.80950 2.87522 3.09733 3.26960 3.35161 3.40960 3.58102 3.64413 3.72947 3.81969 3.89709 3.98757 4.01059 4.16343 4.21693 4.23470 4.32984 4.42567 4.46209 4.54964 4.57765 4.66583 4.72077 4.73377 4.82036 4.89732 4.95920 4.99321 5.09947 5.12372 5.14197 5.24760 5.63820 6.17711 6.42347 6.60767 6.92981 7.86601 8.17393 Molecular weight = 347.11amu Principal moments of inertia in cm(-1) A = 0.017589 B = 0.002881 C = 0.002749 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1591.530764 B = 9717.884140 C =10184.458332 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.717 6.717 2 C 0.500 3.500 3 O -0.714 6.714 4 C -0.147 4.147 5 C 0.558 3.442 6 O -0.542 6.542 7 N -0.657 5.657 8 C 0.171 3.829 9 C -0.119 4.119 10 C -0.029 4.029 11 C -0.010 4.010 12 C -0.115 4.115 13 C 0.321 3.679 14 O -0.755 6.755 15 O -0.730 6.730 16 C -0.075 4.075 17 C -0.036 4.036 18 C -0.070 4.070 19 C -0.114 4.114 20 C -0.096 4.096 21 C -0.076 4.076 22 S -0.276 6.276 23 C -0.085 4.085 24 C -0.079 4.079 25 H 0.423 0.577 26 H 0.190 0.810 27 H 0.229 0.771 28 H 0.187 0.813 29 H 0.331 0.669 30 H 0.334 0.666 31 H 0.177 0.823 32 H 0.159 0.841 33 H 0.116 0.884 34 H 0.087 0.913 35 H 0.082 0.918 36 H 0.144 0.856 37 H 0.090 0.910 38 H 0.114 0.886 39 H 0.102 0.898 40 H 0.077 0.923 41 H 0.049 0.951 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.252 -12.131 -9.538 15.771 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 -0.634 6.634 2 C 0.337 3.663 3 O -0.630 6.630 4 C -0.153 4.153 5 C 0.348 3.652 6 O -0.420 6.420 7 N -0.301 5.301 8 C 0.075 3.925 9 C -0.139 4.139 10 C -0.030 4.030 11 C -0.026 4.026 12 C -0.132 4.132 13 C 0.315 3.685 14 O -0.586 6.586 15 O -0.562 6.562 16 C -0.092 4.092 17 C -0.036 4.036 18 C -0.089 4.089 19 C -0.134 4.134 20 C -0.135 4.135 21 C -0.224 4.224 22 S -0.050 6.050 23 C -0.233 4.233 24 C -0.118 4.118 25 H 0.262 0.738 26 H 0.207 0.793 27 H 0.245 0.755 28 H 0.204 0.796 29 H 0.166 0.834 30 H 0.169 0.831 31 H 0.194 0.806 32 H 0.177 0.823 33 H 0.134 0.866 34 H 0.105 0.895 35 H 0.101 0.899 36 H 0.162 0.838 37 H 0.109 0.891 38 H 0.133 0.867 39 H 0.120 0.880 40 H 0.096 0.904 41 H 0.067 0.933 Dipole moment (debyes) X Y Z Total from point charges 5.125 -11.404 -8.811 15.295 hybrid contribution -3.254 -0.608 0.675 3.378 sum 1.871 -12.012 -8.136 14.628 Atomic orbital electron populations 1.90673 1.19038 1.90879 1.62837 1.18305 0.85780 0.86657 0.75594 1.90649 1.74241 1.35383 1.62766 1.21952 0.97041 0.96468 0.99838 1.20281 0.80225 0.82120 0.82562 1.90515 1.65667 1.53031 1.32743 1.43460 1.35939 1.37806 1.12872 1.18189 0.88659 0.89735 0.95878 1.21163 0.99794 0.93248 0.99737 1.18286 0.95082 0.96422 0.93217 1.21528 0.93247 0.88545 0.99315 1.21397 0.92863 1.01141 0.97786 1.28613 0.70857 0.71173 0.97841 1.93464 1.58944 1.55792 1.50439 1.93450 1.56618 1.58218 1.47901 1.21746 0.97550 0.90705 0.99197 1.17570 0.94736 0.94939 0.96394 1.20968 0.97065 0.92885 0.97964 1.21031 0.94386 0.99187 0.98765 1.21533 0.99564 0.97421 0.95013 1.23638 1.01745 0.97562 0.99435 1.86491 1.26456 1.88700 1.03334 1.23768 1.01663 0.99003 0.98832 1.21215 0.98323 0.96978 0.95318 0.73799 0.79294 0.75509 0.79627 0.83447 0.83131 0.80621 0.82342 0.86595 0.89488 0.89919 0.83814 0.89106 0.86724 0.87970 0.90397 0.93276 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 -44.87 16.91 19.04 0.32 -44.55 16 2 C 0.50 28.33 6.60 71.24 0.47 28.80 16 3 O -0.71 -45.52 17.76 19.06 0.34 -45.18 16 4 C -0.15 -6.06 0.60 -53.95 -0.03 -6.09 16 5 C 0.56 20.74 3.55 87.66 0.31 21.05 16 6 O -0.54 -21.74 11.36 -3.03 -0.03 -21.77 16 7 N -0.66 -18.70 4.32 -303.58 -1.31 -20.01 16 8 C 0.17 4.06 6.25 38.24 0.24 4.30 16 9 C -0.12 -1.57 9.69 22.68 0.22 -1.35 16 10 C -0.03 -0.36 5.74 -21.26 -0.12 -0.48 16 11 C -0.01 -0.06 9.73 22.31 0.22 0.16 16 12 C -0.11 -1.39 9.65 22.23 0.21 -1.17 16 13 C 0.32 6.80 9.78 22.86 0.22 7.02 16 14 O -0.76 -28.69 17.19 -127.47 -2.19 -30.89 16 15 O -0.73 -25.88 17.20 -127.47 -2.19 -28.08 16 16 C -0.07 -1.38 9.49 22.79 0.22 -1.17 16 17 C -0.04 -0.60 5.74 -21.29 -0.12 -0.72 16 18 C -0.07 -1.43 9.74 22.34 0.22 -1.21 16 19 C -0.11 -3.09 8.55 22.16 0.19 -2.90 16 20 C -0.10 -3.02 4.08 30.46 0.12 -2.90 16 21 C -0.08 -1.77 6.13 71.99 0.44 -1.32 16 22 S -0.28 -7.64 22.33 -56.49 -1.26 -8.91 16 23 C -0.09 -2.72 6.07 72.02 0.44 -2.28 16 24 C -0.08 -3.12 4.23 30.49 0.13 -2.99 16 25 H 0.42 10.11 7.48 -92.71 -0.69 9.42 16 26 H 0.19 0.82 8.06 -2.91 -0.02 0.80 16 27 H 0.23 -0.98 8.06 -2.91 -0.02 -1.01 16 28 H 0.19 2.02 7.73 -2.91 -0.02 1.99 16 29 H 0.33 11.01 8.90 -74.06 -0.66 10.35 16 30 H 0.33 10.40 8.90 -74.06 -0.66 9.74 16 31 H 0.18 3.41 7.73 -2.91 -0.02 3.38 16 32 H 0.16 2.62 8.06 -2.91 -0.02 2.60 16 33 H 0.12 4.06 6.40 -2.91 -0.02 4.04 16 34 H 0.09 2.45 7.23 -2.39 -0.02 2.43 16 35 H 0.08 2.83 8.06 -2.39 -0.02 2.81 16 36 H 0.14 2.35 8.14 -2.39 -0.02 2.33 16 37 H 0.09 1.96 6.22 -2.39 -0.01 1.94 16 38 H 0.11 3.24 8.14 -2.39 -0.02 3.22 16 39 H 0.10 3.52 5.17 -2.39 -0.01 3.50 16 40 H 0.08 3.13 8.06 -2.39 -0.02 3.11 16 41 H 0.05 2.15 8.08 -2.39 -0.02 2.13 16 Total: -1.00 -94.61 353.12 -5.24 -99.85 By element: Atomic # 1 Polarization: 65.07 SS G_CDS: -2.29 Total: 62.78 kcal Atomic # 6 Polarization: 33.37 SS G_CDS: 3.37 Total: 36.74 kcal Atomic # 7 Polarization: -18.70 SS G_CDS: -1.31 Total: -20.01 kcal Atomic # 8 Polarization: -166.71 SS G_CDS: -3.76 Total: -170.47 kcal Atomic # 16 Polarization: -7.64 SS G_CDS: -1.26 Total: -8.91 kcal Total: -94.61 -5.24 -99.85 kcal The number of atoms in the molecule is 41 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. REAL300009850703.mol2 42 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 59.315 kcal (2) G-P(sol) polarization free energy of solvation -94.608 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -35.293 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.245 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -99.852 kcal (6) G-S(sol) free energy of system = (1) + (5) -40.538 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.35 seconds