Wall clock time and date at job start Mon Jan 13 2020 22:37:52 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 1.21922 * 1 3 3 O 1.21925 * 119.99778 * 2 1 4 4 C 1.50697 * 120.00405 * 179.97438 * 2 1 3 5 5 O 1.42899 * 109.46911 * 359.97438 * 4 2 1 6 6 C 1.42896 * 114.00231 * 179.97438 * 5 4 2 7 7 C 1.50703 * 109.47480 * 180.02562 * 6 5 4 8 8 C 1.36089 * 126.52457 * 89.99967 * 7 6 5 9 9 C 1.47422 * 126.44565 * 0.02952 * 8 7 6 10 10 O 1.21612 * 120.00119 * 353.52494 * 9 8 7 11 11 N 1.34781 * 119.99823 * 173.53151 * 9 8 7 12 12 C 1.46923 * 120.63133 * 172.85616 * 11 9 8 13 13 C 1.53196 * 108.77370 * 126.40991 * 12 11 9 14 14 C 1.53036 * 109.31203 * 54.63757 * 13 12 11 15 15 C 1.53042 * 109.53866 * 298.63326 * 14 13 12 16 Xx 1.56999 * 109.49912 * 181.31845 * 15 14 13 17 16 O 1.41994 * 120.00120 * 149.99586 * 16 15 14 18 17 O 1.41997 * 119.99934 * 329.99984 * 16 15 14 19 18 C 1.46924 * 120.62986 * 352.87774 * 11 9 8 20 19 N 1.36063 * 107.10146 * 180.28494 * 8 7 6 21 20 C 1.29929 * 108.47772 * 359.56446 * 20 8 7 22 21 O 1.34048 * 109.24516 * 0.44281 * 21 20 8 23 22 H 1.09002 * 109.47534 * 240.00004 * 4 2 1 24 23 H 1.09002 * 109.47201 * 119.99279 * 4 2 1 25 24 H 1.09001 * 109.46917 * 60.00214 * 6 5 4 26 25 H 1.09003 * 109.47419 * 300.00560 * 6 5 4 27 26 H 1.08999 * 109.58728 * 6.62265 * 12 11 9 28 27 H 1.08995 * 109.70595 * 246.26592 * 12 11 9 29 28 H 1.09000 * 109.49873 * 294.68566 * 13 12 11 30 29 H 1.09009 * 109.49713 * 174.58625 * 13 12 11 31 30 H 1.08998 * 109.45835 * 178.61461 * 14 13 12 32 31 H 1.08998 * 109.45084 * 58.64448 * 14 13 12 33 32 H 1.09006 * 109.49699 * 301.38337 * 15 14 13 34 33 H 0.96703 * 114.00263 * 179.97438 * 17 16 15 35 34 H 0.96702 * 114.00044 * 179.97438 * 18 16 15 36 35 H 1.08991 * 109.58850 * 113.80047 * 19 11 9 37 36 H 1.09002 * 109.58914 * 353.37081 * 19 11 9 38 37 H 1.08006 * 125.37741 * 180.16047 * 21 20 8 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 1.0559 0.0000 4 6 1.9728 -1.3050 0.0006 5 8 1.0442 -2.3912 0.0017 6 6 1.6588 -3.6813 0.0017 7 6 0.5921 -4.7459 0.0023 8 6 0.0185 -5.3183 -1.0911 9 6 0.3240 -5.0140 -2.5008 10 8 1.0747 -4.0977 -2.7762 11 7 -0.2287 -5.7512 -3.4844 12 6 -0.0608 -5.3669 -4.8926 13 6 0.4971 -6.5649 -5.6674 14 6 -0.4129 -7.7761 -5.4507 15 6 -0.4425 -8.1344 -3.9631 16 8 -1.0746 -10.2943 -2.6802 17 8 -2.4446 -9.6430 -4.6161 18 6 -1.0110 -6.9542 -3.1689 19 7 -0.8941 -6.2201 -0.6381 20 6 -0.8746 -6.2087 0.6610 21 8 0.0265 -5.3098 1.0814 22 1 2.5995 -1.3624 0.8906 23 1 2.5994 -1.3632 -0.8894 24 1 2.2795 -3.7880 0.8913 25 1 2.2784 -3.7887 -0.8886 26 1 0.6346 -4.5305 -4.9626 27 1 -1.0243 -5.0772 -5.3118 28 1 1.5004 -6.7949 -5.3088 29 1 0.5361 -6.3247 -6.7300 30 1 -0.0317 -8.6233 -6.0207 31 1 -1.4218 -7.5367 -5.7866 32 1 0.5696 -8.3501 -3.6206 33 1 -1.6867 -11.0410 -2.6267 34 1 -2.9436 -10.4436 -4.4039 35 1 -2.0531 -6.7955 -3.4460 36 1 -0.9425 -7.1652 -2.1017 37 1 -1.4907 -6.8230 1.3010 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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) 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 REAL300009850829.mol2 38 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 22:37:52 Heat of formation + Delta-G solvation = -129.040182 kcal Electronic energy + Delta-G solvation = -27080.378836 eV Core-core repulsion = 22672.186794 eV Total energy + Delta-G solvation = -4408.192042 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 300.128 amu Computer time = 0.95 seconds Orbital eigenvalues (eV) -44.71270 -41.57902 -40.00552 -38.98673 -38.37232 -36.30112 -35.01666 -34.32685 -32.90999 -32.80116 -32.23991 -32.21543 -29.21088 -27.76240 -26.59308 -24.97743 -24.31117 -23.08345 -22.08723 -20.86126 -20.54890 -19.07166 -18.41369 -17.99411 -17.45180 -17.33571 -17.23040 -16.74146 -16.59861 -16.10211 -15.84717 -15.68658 -15.48215 -15.43599 -15.31921 -15.01876 -14.82576 -14.76159 -14.45847 -14.26780 -13.61219 -13.25860 -13.07730 -12.83010 -12.56881 -12.47506 -12.26152 -11.84536 -11.26089 -10.97036 -10.88306 -10.72677 -10.54282 -10.48605 -10.41166 -10.22197 -9.90290 -9.72487 -6.32714 -2.34163 -0.33251 0.77285 1.19650 1.47416 1.80959 2.58606 2.64030 2.79794 2.84047 2.86098 3.07692 3.29151 3.42649 3.50557 3.60160 3.90573 3.94939 4.02162 4.06805 4.17306 4.29759 4.38116 4.44772 4.47173 4.49402 4.53172 4.61032 4.67980 4.75061 4.95619 4.98568 5.28097 5.58709 6.01697 6.18456 6.59654 6.63379 6.81206 7.81006 8.18739 Molecular weight = 300.13amu Principal moments of inertia in cm(-1) A = 0.019396 B = 0.004285 C = 0.003722 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1443.259362 B = 6532.417333 C = 7520.580945 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 0.474 3.526 3 O -0.730 6.730 4 C 0.026 3.974 5 O -0.383 6.383 6 C 0.126 3.874 7 C 0.041 3.959 8 C -0.076 4.076 9 C 0.611 3.389 10 O -0.525 6.525 11 N -0.582 5.582 12 C 0.077 3.923 13 C -0.091 4.091 14 C -0.167 4.167 15 C 0.401 3.599 16 O -0.773 6.773 17 O -0.757 6.757 18 C 0.031 3.969 19 N -0.488 5.488 20 C 0.219 3.781 21 O -0.190 6.190 22 H 0.082 0.918 23 H 0.075 0.925 24 H 0.095 0.905 25 H 0.104 0.896 26 H 0.112 0.888 27 H 0.102 0.898 28 H 0.101 0.899 29 H 0.159 0.841 30 H 0.129 0.871 31 H 0.111 0.889 32 H 0.174 0.826 33 H 0.325 0.675 34 H 0.326 0.674 35 H 0.107 0.893 36 H 0.162 0.838 37 H 0.312 0.688 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.903 -23.234 -9.655 25.232 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 -0.637 6.637 2 C 0.312 3.688 3 O -0.650 6.650 4 C -0.052 4.052 5 O -0.303 6.303 6 C 0.049 3.951 7 C -0.017 4.017 8 C -0.195 4.195 9 C 0.399 3.601 10 O -0.400 6.400 11 N -0.316 5.316 12 C -0.043 4.043 13 C -0.128 4.128 14 C -0.203 4.203 15 C 0.376 3.624 16 O -0.604 6.604 17 O -0.588 6.588 18 C -0.090 4.090 19 N -0.217 5.217 20 C -0.008 4.008 21 O -0.076 6.076 22 H 0.100 0.900 23 H 0.093 0.907 24 H 0.113 0.887 25 H 0.122 0.878 26 H 0.130 0.870 27 H 0.120 0.880 28 H 0.120 0.880 29 H 0.176 0.824 30 H 0.147 0.853 31 H 0.129 0.871 32 H 0.191 0.809 33 H 0.159 0.841 34 H 0.160 0.840 35 H 0.125 0.875 36 H 0.179 0.821 37 H 0.326 0.674 Dipole moment (debyes) X Y Z Total from point charges 2.424 -21.417 -10.373 23.920 hybrid contribution -0.797 -1.259 0.971 1.778 sum 1.627 -22.675 -9.402 24.601 Atomic orbital electron populations 1.90594 1.20032 1.91346 1.61696 1.19006 0.86475 0.87787 0.75504 1.90628 1.74457 1.35571 1.64350 1.23250 0.92787 0.87212 1.01958 1.88075 1.33605 1.12978 1.95655 1.21046 0.89763 0.79679 1.04583 1.23270 0.97786 0.96489 0.84105 1.21394 1.00891 1.02071 0.95129 1.16829 0.79017 0.81284 0.82939 1.90904 1.35681 1.30542 1.82858 1.47872 1.53273 1.22798 1.07703 1.22460 1.04927 0.99757 0.77146 1.22391 0.98232 0.86850 1.05359 1.23075 1.05437 1.01148 0.90684 1.32871 0.75693 0.54534 0.99312 1.93452 1.54037 1.47652 1.65253 1.93427 1.59440 1.44503 1.61426 1.23210 0.98046 0.80773 1.06993 1.70395 1.19644 1.20266 1.11358 1.29467 0.89819 0.90307 0.91185 1.84445 1.43756 1.43857 1.35580 0.89990 0.90668 0.88673 0.87817 0.86992 0.88027 0.88021 0.82364 0.85311 0.87075 0.80881 0.84122 0.84018 0.87491 0.82140 0.67372 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 -54.90 17.40 25.17 0.44 -54.46 16 2 C 0.47 32.58 8.13 71.23 0.58 33.16 16 3 O -0.73 -53.92 18.00 19.04 0.34 -53.58 16 4 C 0.03 1.32 6.50 71.23 0.46 1.79 16 5 O -0.38 -18.55 9.86 -130.00 -1.28 -19.83 16 6 C 0.13 4.20 5.87 71.24 0.42 4.62 16 7 C 0.04 1.24 7.07 25.19 0.18 1.42 16 8 C -0.08 -2.14 6.67 40.41 0.27 -1.87 16 9 C 0.61 16.50 7.67 86.66 0.66 17.17 16 10 O -0.52 -17.45 14.32 -4.07 -0.06 -17.50 16 11 N -0.58 -10.37 2.97 -822.79 -2.45 -12.82 16 12 C 0.08 0.82 6.44 86.36 0.56 1.37 16 13 C -0.09 -0.21 6.08 30.67 0.19 -0.02 16 14 C -0.17 -1.16 5.05 30.62 0.15 -1.01 16 15 C 0.40 5.71 5.71 30.67 0.18 5.88 16 16 O -0.77 -26.48 17.78 -127.47 -2.27 -28.75 16 17 O -0.76 -24.09 16.95 -127.47 -2.16 -26.25 16 18 C 0.03 0.54 6.10 86.36 0.53 1.07 16 19 N -0.49 -11.34 7.83 -305.16 -2.39 -13.73 16 20 C 0.22 3.97 13.19 130.52 1.72 5.69 16 21 O -0.19 -4.80 10.73 0.39 0.00 -4.80 16 22 H 0.08 3.60 8.14 -2.39 -0.02 3.58 16 23 H 0.08 3.46 8.14 -2.39 -0.02 3.44 16 24 H 0.10 2.58 8.14 -2.39 -0.02 2.56 16 25 H 0.10 3.24 6.63 -2.39 -0.02 3.22 16 26 H 0.11 1.53 7.00 -2.39 -0.02 1.51 16 27 H 0.10 0.88 8.14 -2.39 -0.02 0.86 16 28 H 0.10 0.06 8.14 -2.39 -0.02 0.04 16 29 H 0.16 -0.56 8.14 -2.38 -0.02 -0.58 16 30 H 0.13 0.64 8.14 -2.39 -0.02 0.62 16 31 H 0.11 1.04 7.97 -2.39 -0.02 1.03 16 32 H 0.17 1.54 8.14 -2.38 -0.02 1.52 16 33 H 0.33 10.08 8.90 -74.05 -0.66 9.42 16 34 H 0.33 9.63 8.90 -74.06 -0.66 8.97 16 35 H 0.11 1.93 8.14 -2.39 -0.02 1.91 16 36 H 0.16 3.35 4.11 -18.83 -0.08 3.28 16 37 H 0.31 1.62 8.06 -2.91 -0.02 1.60 16 Total: -1.00 -113.94 325.17 -5.57 -119.50 By element: Atomic # 1 Polarization: 44.60 SS G_CDS: -1.65 Total: 42.96 kcal Atomic # 6 Polarization: 63.37 SS G_CDS: 5.89 Total: 69.26 kcal Atomic # 7 Polarization: -21.71 SS G_CDS: -4.83 Total: -26.55 kcal Atomic # 8 Polarization: -200.20 SS G_CDS: -4.98 Total: -205.18 kcal Total: -113.94 -5.57 -119.50 kcal The number of atoms in the molecule is 37 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. REAL300009850829.mol2 38 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 -9.535 kcal (2) G-P(sol) polarization free energy of solvation -113.937 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -123.472 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.568 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -119.505 kcal (6) G-S(sol) free energy of system = (1) + (5) -129.040 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.95 seconds