Wall clock time and date at job start Mon Jan 13 2020 21:41:00 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= -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 1.21921 * 1 3 3 O 1.21918 * 119.99968 * 2 1 4 4 C 1.50705 * 119.99961 * 179.97438 * 2 1 3 5 5 C 1.50700 * 109.23882 * 0.02562 * 4 2 1 6 6 O 1.21279 * 119.99915 * 245.89346 * 5 4 2 7 7 N 1.34776 * 120.00332 * 65.88976 * 5 4 2 8 8 C 1.46921 * 120.63339 * 173.52634 * 7 5 4 9 9 C 1.53190 * 108.77596 * 126.37367 * 8 7 5 10 10 C 1.53044 * 109.31277 * 54.63544 * 9 8 7 11 Xx 1.56995 * 109.46124 * 178.61664 * 10 9 8 12 11 O 1.42004 * 119.99774 * 150.00261 * 11 10 9 13 12 O 1.42006 * 120.00086 * 330.00102 * 11 10 9 14 13 C 1.53037 * 109.53769 * 298.64036 * 10 9 8 15 14 C 1.46928 * 120.62695 * 353.51493 * 7 5 4 16 15 C 1.52586 * 109.20814 * 119.42286 * 4 2 1 17 16 C 1.53032 * 109.98488 * 190.26544 * 16 4 2 18 17 S 1.81672 * 109.00043 * 296.35425 * 17 16 4 19 18 O 1.42109 * 108.66224 * 299.96908 * 18 17 16 20 19 O 1.42098 * 108.74890 * 168.66093 * 18 17 16 21 20 C 1.81668 * 101.30658 * 54.29693 * 18 17 16 22 21 C 1.52583 * 109.24003 * 240.55899 * 4 2 1 23 22 H 1.08997 * 109.58620 * 6.59025 * 8 7 5 24 23 H 1.08998 * 109.70910 * 246.23207 * 8 7 5 25 24 H 1.09006 * 109.49968 * 294.68935 * 9 8 7 26 25 H 1.08991 * 109.50213 * 174.59064 * 9 8 7 27 26 H 1.09005 * 109.45784 * 58.65469 * 10 9 8 28 27 H 0.96704 * 113.99511 * 179.97438 * 12 11 10 29 28 H 0.96696 * 113.99728 * 179.97438 * 13 11 10 30 29 H 1.09008 * 109.50024 * 181.31660 * 14 10 9 31 30 H 1.09010 * 109.49873 * 301.40764 * 14 10 9 32 31 H 1.09003 * 109.58720 * 353.40931 * 15 7 5 33 32 H 1.08995 * 109.59158 * 113.84027 * 15 7 5 34 33 H 1.08997 * 109.38419 * 310.42511 * 16 4 2 35 34 H 1.09005 * 109.38372 * 70.10886 * 16 4 2 36 35 H 1.09002 * 109.55073 * 176.49743 * 17 16 4 37 36 H 1.09003 * 109.55209 * 56.20883 * 17 16 4 38 37 H 1.09005 * 109.54932 * 185.84922 * 21 18 17 39 38 H 1.09000 * 109.55224 * 65.56026 * 21 18 17 40 39 H 1.08998 * 109.38343 * 289.91062 * 22 4 2 41 40 H 1.08995 * 109.39034 * 49.70464 * 22 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 1.8288 1.0558 0.0000 4 6 1.9727 -1.3052 0.0006 5 6 0.9888 -2.4466 0.0005 6 8 0.9174 -3.1858 0.9593 7 7 0.1880 -2.6460 -1.0651 8 6 -0.6743 -3.8331 -1.1419 9 6 -2.1151 -3.3801 -1.3978 10 6 -2.1532 -2.4939 -2.6449 11 8 -3.8970 -0.8113 -3.5606 12 8 -4.7093 -2.9061 -2.5598 13 6 -1.2895 -1.2514 -2.4165 14 6 0.1607 -1.6802 -2.1721 15 6 2.8367 -1.3865 -1.2544 16 6 3.4097 -2.7976 -1.4044 17 16 4.5091 -3.1420 0.0003 18 8 5.5605 -2.1859 -0.0001 19 8 4.8283 -4.5266 0.0018 20 6 3.4104 -2.7971 1.4054 21 6 2.8374 -1.3860 1.2552 22 1 -0.6254 -4.3816 -0.2013 23 1 -0.3431 -4.4759 -1.9574 24 1 -2.4769 -2.8149 -0.5387 25 1 -2.7490 -4.2532 -1.5523 26 1 -1.7682 -3.0518 -3.4986 27 1 -4.8373 -0.6297 -3.6950 28 1 -5.5827 -2.5519 -2.7757 29 1 -1.3357 -0.6093 -3.2962 30 1 -1.6590 -0.7062 -1.5478 31 1 0.7606 -0.8083 -1.9112 32 1 0.5609 -2.1454 -3.0729 33 1 2.2297 -1.1478 -2.1277 34 1 3.6548 -0.6702 -1.1776 35 1 3.9741 -2.8652 -2.3344 36 1 2.5957 -3.5225 -1.4166 37 1 3.9753 -2.8643 2.3352 38 1 2.5964 -3.5218 1.4184 39 1 3.6553 -0.6697 1.1776 40 1 2.2304 -1.1488 2.1289 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 REAL300009850666.mol2 41 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 21:41:00 Heat of formation + Delta-G solvation = -178.323323 kcal Electronic energy + Delta-G solvation = -30383.833492 eV Core-core repulsion = 25945.233433 eV Total energy + Delta-G solvation = -4438.600059 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 321.120 amu Computer time = 0.88 seconds Orbital eigenvalues (eV) -42.60798 -39.74959 -39.00172 -38.13459 -37.11636 -36.74382 -35.05820 -34.29530 -32.86693 -32.71884 -32.45298 -32.16421 -29.60091 -26.52208 -25.25147 -24.31668 -23.46785 -22.22817 -21.17293 -20.10128 -19.78393 -18.09192 -18.01296 -17.43165 -17.33108 -17.06735 -16.43614 -16.27947 -15.92896 -15.75929 -15.54824 -15.37382 -15.25717 -15.10694 -14.75594 -14.69867 -14.43701 -14.27849 -14.05978 -13.87507 -13.51648 -13.45600 -13.23834 -13.14961 -13.01165 -12.79575 -12.57630 -12.37543 -12.27283 -12.20527 -11.85857 -10.98948 -10.91463 -10.82936 -10.76322 -10.33593 -10.22871 -10.12016 -9.80745 -9.59497 -6.30872 -2.02180 -0.94541 1.24617 1.66840 1.69261 2.62835 2.73331 2.77449 2.82778 2.89253 3.18540 3.20611 3.37687 3.45870 3.54385 3.61931 3.69691 3.83419 3.94708 4.00053 4.11265 4.17418 4.29760 4.39149 4.40105 4.44821 4.50055 4.57523 4.63176 4.75720 4.81489 4.89799 4.96634 5.01515 5.08019 5.30179 5.91052 6.64728 6.82207 6.85041 7.94804 8.24060 Molecular weight = 321.12amu Principal moments of inertia in cm(-1) A = 0.019736 B = 0.005197 C = 0.004702 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1418.410665 B = 5385.938179 C = 5952.925473 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.701 6.701 2 C 0.503 3.497 3 O -0.712 6.712 4 C -0.170 4.170 5 C 0.557 3.443 6 O -0.547 6.547 7 N -0.609 5.609 8 C 0.129 3.871 9 C -0.175 4.175 10 C 0.396 3.604 11 O -0.777 6.777 12 O -0.773 6.773 13 C -0.177 4.177 14 C 0.126 3.874 15 C -0.102 4.102 16 C -0.588 4.588 17 S 2.422 3.578 18 O -0.971 6.971 19 O -0.970 6.970 20 C -0.617 4.617 21 C -0.070 4.070 22 H 0.126 0.874 23 H 0.158 0.842 24 H 0.071 0.929 25 H 0.142 0.858 26 H 0.216 0.784 27 H 0.319 0.681 28 H 0.321 0.679 29 H 0.122 0.878 30 H 0.074 0.926 31 H 0.107 0.893 32 H 0.158 0.842 33 H 0.119 0.881 34 H 0.094 0.906 35 H 0.185 0.815 36 H 0.152 0.848 37 H 0.147 0.853 38 H 0.169 0.831 39 H 0.086 0.914 40 H 0.061 0.939 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.110 -13.650 -7.172 16.586 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 -0.617 6.617 2 C 0.339 3.661 3 O -0.628 6.628 4 C -0.176 4.176 5 C 0.347 3.653 6 O -0.426 6.426 7 N -0.340 5.340 8 C 0.008 3.992 9 C -0.213 4.213 10 C 0.375 3.625 11 O -0.608 6.608 12 O -0.604 6.604 13 C -0.215 4.215 14 C 0.003 3.997 15 C -0.140 4.140 16 C -0.720 4.720 17 S 2.608 3.392 18 O -0.968 6.968 19 O -0.968 6.968 20 C -0.746 4.746 21 C -0.109 4.109 22 H 0.144 0.856 23 H 0.175 0.825 24 H 0.090 0.910 25 H 0.159 0.841 26 H 0.232 0.768 27 H 0.152 0.848 28 H 0.154 0.846 29 H 0.140 0.860 30 H 0.093 0.907 31 H 0.124 0.876 32 H 0.176 0.824 33 H 0.137 0.863 34 H 0.112 0.888 35 H 0.203 0.797 36 H 0.170 0.830 37 H 0.165 0.835 38 H 0.187 0.813 39 H 0.105 0.895 40 H 0.080 0.920 Dipole moment (debyes) X Y Z Total from point charges 8.304 -14.416 -6.330 17.800 hybrid contribution -3.043 1.623 0.531 3.489 sum 5.262 -12.792 -5.799 14.999 Atomic orbital electron populations 1.90719 1.18234 1.90532 1.62246 1.18077 0.85945 0.86137 0.75978 1.90702 1.74265 1.35230 1.62622 1.22212 0.97909 0.98385 0.99074 1.20169 0.80842 0.83291 0.80966 1.90436 1.69987 1.48999 1.33206 1.48264 1.41448 1.23962 1.20299 1.22376 0.81278 0.86899 1.08630 1.23290 0.99698 1.02112 0.96205 1.32591 0.34623 0.92616 1.02636 1.93499 1.21937 1.56199 1.89172 1.93449 1.27570 1.51666 1.87749 1.23163 0.92882 0.98756 1.06693 1.22683 0.90304 0.95354 0.91316 1.21517 1.00672 0.94911 0.96931 1.30180 1.16508 1.04701 1.20580 1.07684 0.77574 0.73950 0.80031 1.93538 1.53039 1.63792 1.86472 1.93534 1.83631 1.32910 1.86676 1.30635 1.17366 1.06414 1.20162 1.20747 0.99005 0.94504 0.96664 0.85636 0.82450 0.91019 0.84054 0.76785 0.84769 0.84613 0.86012 0.90728 0.87572 0.82437 0.86276 0.88750 0.79704 0.83021 0.83479 0.81344 0.89511 0.92029 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 -0.70 -39.15 13.94 19.05 0.27 -38.88 16 2 C 0.50 25.68 5.00 71.24 0.36 26.04 16 3 O -0.71 -42.36 17.76 19.06 0.34 -42.02 16 4 C -0.17 -6.19 0.42 -53.95 -0.02 -6.21 16 5 C 0.56 17.65 3.85 87.66 0.34 17.99 16 6 O -0.55 -18.56 12.61 -3.03 -0.04 -18.60 16 7 N -0.61 -13.87 2.62 -818.93 -2.15 -16.01 16 8 C 0.13 1.77 6.44 86.36 0.56 2.33 16 9 C -0.18 -3.32 5.29 30.67 0.16 -3.15 16 10 C 0.40 8.24 5.89 30.62 0.18 8.42 16 11 O -0.78 -34.09 16.88 -127.47 -2.15 -36.24 16 12 O -0.77 -31.55 16.88 -127.47 -2.15 -33.70 16 13 C -0.18 -4.66 5.13 30.67 0.16 -4.50 16 14 C 0.13 2.65 3.77 86.36 0.33 2.97 16 15 C -0.10 -2.71 4.09 30.47 0.12 -2.58 16 16 C -0.59 -10.39 6.07 71.99 0.44 -9.96 16 17 S 2.42 60.67 5.31 -56.49 -0.30 60.37 16 18 O -0.97 -30.88 17.94 -127.38 -2.29 -33.17 16 19 O -0.97 -27.94 18.11 -127.38 -2.31 -30.25 16 20 C -0.62 -17.01 5.98 72.00 0.43 -16.58 16 21 C -0.07 -2.52 4.25 30.47 0.13 -2.39 16 22 H 0.13 1.97 7.00 -2.39 -0.02 1.95 16 23 H 0.16 0.20 8.14 -2.39 -0.02 0.18 16 24 H 0.07 2.02 8.14 -2.38 -0.02 2.00 16 25 H 0.14 2.23 7.87 -2.39 -0.02 2.21 16 26 H 0.22 1.36 8.14 -2.38 -0.02 1.34 16 27 H 0.32 13.00 8.90 -74.05 -0.66 12.34 16 28 H 0.32 12.35 8.90 -74.06 -0.66 11.69 16 29 H 0.12 3.15 7.88 -2.38 -0.02 3.13 16 30 H 0.07 2.93 6.90 -2.38 -0.02 2.91 16 31 H 0.11 3.18 2.98 -2.39 -0.01 3.17 16 32 H 0.16 1.01 8.11 -2.39 -0.02 0.99 16 33 H 0.12 2.58 4.79 -2.39 -0.01 2.57 16 34 H 0.09 2.74 8.01 -2.38 -0.02 2.72 16 35 H 0.19 1.72 8.14 -2.39 -0.02 1.70 16 36 H 0.15 1.98 6.65 -2.39 -0.02 1.96 16 37 H 0.15 3.45 8.14 -2.39 -0.02 3.43 16 38 H 0.17 4.68 4.83 -7.41 -0.04 4.65 16 39 H 0.09 3.15 8.01 -2.39 -0.02 3.14 16 40 H 0.06 2.46 8.09 -2.39 -0.02 2.45 16 Total: -1.00 -102.37 317.88 -9.24 -111.60 By element: Atomic # 1 Polarization: 66.16 SS G_CDS: -1.63 Total: 64.53 kcal Atomic # 6 Polarization: 9.20 SS G_CDS: 3.17 Total: 12.38 kcal Atomic # 7 Polarization: -13.87 SS G_CDS: -2.15 Total: -16.01 kcal Atomic # 8 Polarization: -224.53 SS G_CDS: -8.33 Total: -232.86 kcal Atomic # 16 Polarization: 60.67 SS G_CDS: -0.30 Total: 60.37 kcal Total: -102.37 -9.24 -111.60 kcal The number of atoms in the molecule is 40 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. REAL300009850666.mol2 41 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 -66.722 kcal (2) G-P(sol) polarization free energy of solvation -102.367 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -169.088 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.235 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -111.602 kcal (6) G-S(sol) free energy of system = (1) + (5) -178.323 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.89 seconds