Wall clock time and date at job start Mon Jan 13 2020 22:54:00 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 1.21916 * 1 3 3 O 1.21919 * 120.00159 * 2 1 4 4 C 1.50700 * 120.00137 * 179.97438 * 2 1 3 5 5 C 1.54134 * 110.58448 * 89.99782 * 4 2 1 6 6 C 1.51202 * 103.97814 * 118.54648 * 5 4 2 7 7 C 1.46294 * 125.27995 * 179.97438 * 6 5 4 8 8 O 1.21721 * 119.99795 * 359.97438 * 7 6 5 9 9 N 1.34769 * 120.00297 * 180.02562 * 7 6 5 10 10 C 1.46496 * 120.00360 * 180.02562 * 9 7 6 11 11 H 1.09001 * 115.55059 * 9.27175 * 10 9 7 12 12 C 1.53006 * 117.49756 * 223.60837 * 10 9 7 13 13 C 1.52997 * 117.50365 * 154.98596 * 10 9 7 14 14 H 1.09002 * 117.49910 * 359.97438 * 13 10 9 15 Xx 1.57001 * 117.50066 * 214.98260 * 13 10 9 16 15 O 1.42004 * 119.99775 * 239.98423 * 15 13 10 17 16 O 1.41996 * 120.00102 * 59.97918 * 15 13 10 18 17 N 1.29433 * 109.44080 * 0.22950 * 6 5 4 19 18 N 1.39339 * 113.99221 * 359.61054 * 18 6 5 20 19 C 1.39599 * 125.54275 * 180.15076 * 19 18 6 21 20 C 1.38963 * 120.08061 * 180.02562 * 20 19 18 22 21 C 1.38087 * 119.91699 * 179.69912 * 21 20 19 23 22 C 1.38299 * 120.08330 * 0.57150 * 22 21 20 24 23 C 1.38300 * 120.15768 * 359.72373 * 23 22 21 25 24 C 1.38092 * 120.08037 * 359.97438 * 24 23 22 26 25 H 1.09002 * 110.63968 * 327.11997 * 4 2 1 27 26 H 1.08994 * 110.52876 * 359.92457 * 5 4 2 28 27 H 1.08998 * 110.64505 * 237.22501 * 5 4 2 29 28 H 0.97009 * 119.99984 * 359.97438 * 9 7 6 30 29 H 1.08990 * 117.50086 * 359.97438 * 12 10 9 31 30 H 1.09004 * 117.49623 * 145.02212 * 12 10 9 32 31 H 0.96696 * 114.00358 * 180.02562 * 16 15 13 33 32 H 0.96703 * 113.99775 * 180.02562 * 17 15 13 34 33 H 1.08002 * 120.04278 * 359.97438 * 21 20 19 35 34 H 1.08001 * 119.95986 * 180.29456 * 22 21 20 36 35 H 1.07996 * 119.92396 * 179.74622 * 23 22 21 37 36 H 1.07993 * 119.96323 * 180.02562 * 24 23 22 38 37 H 1.08000 * 120.04218 * 179.97438 * 25 24 23 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 -1.3051 0.0006 5 6 2.2436 -1.7751 -1.4421 6 6 3.7522 -1.8103 -1.5376 7 6 4.5150 -2.1988 -2.7239 8 8 3.9327 -2.5289 -3.7406 9 7 5.8622 -2.1923 -2.6909 10 6 6.6261 -2.5808 -3.8790 11 1 6.0435 -2.7089 -4.7913 12 6 7.8302 -3.5025 -3.6746 13 6 8.0455 -2.0273 -4.0187 14 1 8.4110 -1.3736 -3.2266 15 8 9.6973 -2.3420 -5.9893 16 8 7.8641 -0.7231 -6.2496 17 7 4.2641 -1.4485 -0.4051 18 7 3.3190 -1.1249 0.5662 19 6 3.6031 -0.7035 1.8664 20 6 2.5676 -0.4099 2.7454 21 6 2.8526 0.0007 4.0327 22 6 4.1665 0.1312 4.4439 23 6 5.1997 -0.1543 3.5699 24 6 4.9223 -0.5714 2.2830 25 1 1.4229 -2.0659 0.5547 26 1 1.8318 -1.0649 -2.1592 27 1 1.8269 -2.7686 -1.6073 28 1 6.3263 -1.9296 -1.8805 29 1 8.0542 -3.8193 -2.6561 30 1 8.0400 -4.2365 -4.4527 31 1 9.9324 -2.0666 -6.8859 32 1 8.2494 -0.5813 -7.1251 33 1 1.5413 -0.5069 2.4236 34 1 2.0483 0.2245 4.7179 35 1 4.3864 0.4564 5.4500 36 1 6.2246 -0.0518 3.8945 37 1 5.7296 -0.7938 1.6009 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 REAL300009850879.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 22:54:00 Heat of formation + Delta-G solvation = 13.153859 kcal Electronic energy + Delta-G solvation = -26254.467753 eV Core-core repulsion = 22039.701759 eV Total energy + Delta-G solvation = -4214.765994 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 305.124 amu Computer time = 1.75 seconds Orbital eigenvalues (eV) -42.09264 -41.09710 -39.67872 -39.11923 -38.61542 -35.15543 -34.77465 -33.93995 -32.84145 -32.31245 -32.26613 -31.52149 -30.04399 -26.11666 -25.43553 -23.63815 -23.22206 -22.86212 -22.61650 -21.16023 -20.58781 -18.85958 -18.48946 -18.14016 -17.58845 -17.01144 -16.41313 -16.28161 -15.97556 -15.73789 -15.63631 -15.56296 -15.17630 -15.02437 -14.92377 -14.83176 -14.34082 -14.25026 -14.06504 -13.98985 -13.30302 -13.17744 -12.98273 -12.68012 -12.46470 -12.24041 -11.91306 -11.68802 -11.01906 -10.95420 -10.90867 -10.70536 -10.56986 -10.45901 -9.91855 -9.90580 -9.88486 -8.42235 -6.35576 -2.32683 -0.36812 0.46132 0.68896 0.97512 1.39141 1.61870 2.02179 2.26091 2.62413 2.68237 2.82584 2.92073 3.20197 3.33550 3.61977 3.74044 3.93940 4.02924 4.06409 4.13336 4.29223 4.32031 4.38015 4.47706 4.48541 4.55713 4.59173 4.66310 4.72428 4.81533 5.10972 5.37290 5.50146 5.62885 5.77628 5.85925 6.15740 6.47742 6.59020 6.59443 6.77590 7.75486 8.08703 Molecular weight = 305.12amu Principal moments of inertia in cm(-1) A = 0.015735 B = 0.003799 C = 0.003296 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1779.035889 B = 7367.794957 C = 8492.448443 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.728 6.728 2 C 0.481 3.519 3 O -0.709 6.709 4 C 0.050 3.950 5 C -0.084 4.084 6 C -0.002 4.002 7 C 0.629 3.371 8 O -0.531 6.531 9 N -0.671 5.671 10 C 0.076 3.924 11 H 0.165 0.835 12 C -0.109 4.109 13 C 0.307 3.693 14 H 0.244 0.756 15 O -0.750 6.750 16 O -0.779 6.779 17 N -0.153 5.153 18 N -0.434 5.434 19 C 0.200 3.800 20 C -0.191 4.191 21 C -0.089 4.089 22 C -0.155 4.155 23 C -0.078 4.078 24 C -0.166 4.166 25 H 0.096 0.904 26 H 0.073 0.927 27 H 0.129 0.871 28 H 0.433 0.567 29 H 0.219 0.781 30 H 0.181 0.819 31 H 0.328 0.672 32 H 0.323 0.677 33 H 0.081 0.919 34 H 0.139 0.861 35 H 0.159 0.841 36 H 0.168 0.832 37 H 0.146 0.854 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.404 -12.473 6.741 22.448 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 -0.646 6.646 2 C 0.318 3.682 3 O -0.625 6.625 4 C -0.058 4.058 5 C -0.124 4.124 6 C -0.194 4.194 7 C 0.414 3.586 8 O -0.403 6.403 9 N -0.324 5.324 10 C -0.030 4.030 11 H 0.182 0.818 12 C -0.145 4.145 13 C 0.284 3.716 14 H 0.260 0.740 15 O -0.582 6.582 16 O -0.610 6.610 17 N 0.033 4.967 18 N -0.237 5.237 19 C 0.104 3.896 20 C -0.213 4.213 21 C -0.108 4.108 22 C -0.174 4.174 23 C -0.096 4.096 24 C -0.187 4.187 25 H 0.114 0.886 26 H 0.092 0.908 27 H 0.147 0.853 28 H 0.274 0.726 29 H 0.235 0.765 30 H 0.198 0.802 31 H 0.162 0.838 32 H 0.157 0.843 33 H 0.100 0.900 34 H 0.157 0.843 35 H 0.177 0.823 36 H 0.186 0.814 37 H 0.163 0.837 Dipole moment (debyes) X Y Z Total from point charges 16.989 -12.508 8.019 22.570 hybrid contribution -1.075 0.872 -2.150 2.557 sum 15.915 -11.636 5.869 20.570 Atomic orbital electron populations 1.90644 1.19443 1.90891 1.63582 1.18860 0.85884 0.87791 0.75657 1.90639 1.74155 1.35844 1.61858 1.23456 0.85733 1.01073 0.95526 1.21594 0.92630 1.04389 0.93798 1.24141 0.94909 1.06882 0.93494 1.16178 0.81974 0.76170 0.84279 1.90917 1.70255 1.47223 1.31899 1.45251 1.04721 1.68135 1.14299 1.23491 0.89483 0.97718 0.92347 0.81771 1.26140 0.87234 0.92447 1.08658 1.36047 0.94464 1.00483 0.40620 0.74030 1.93391 1.62077 1.69478 1.33239 1.93454 1.59059 1.74320 1.34204 1.74188 1.20977 1.03820 0.97722 1.48081 1.01236 1.65799 1.08548 1.17709 0.95623 0.96298 0.79940 1.20751 0.96992 1.07552 0.96018 1.21152 0.98928 0.97133 0.93571 1.21430 0.91365 1.02908 1.01720 1.21398 1.01100 0.95660 0.91491 1.20973 0.92888 1.06068 0.98790 0.88603 0.90843 0.85259 0.72599 0.76502 0.80156 0.83811 0.84313 0.90032 0.84305 0.82307 0.81445 0.83663 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 -0.73 -51.57 18.00 19.07 0.34 -51.23 16 2 C 0.48 30.77 5.31 71.24 0.38 31.15 16 3 O -0.71 -49.88 17.34 19.06 0.33 -49.55 16 4 C 0.05 2.39 3.29 44.51 0.15 2.54 16 5 C -0.08 -3.38 6.38 30.39 0.19 -3.19 16 6 C 0.00 -0.07 7.27 45.17 0.33 0.26 16 7 C 0.63 16.24 7.77 86.34 0.67 16.91 16 8 O -0.53 -17.00 16.48 -4.41 -0.07 -17.07 16 9 N -0.67 -9.08 5.56 -446.88 -2.49 -11.57 16 10 C 0.08 0.80 6.43 44.99 0.29 1.09 16 11 H 0.17 2.82 7.40 -2.39 -0.02 2.80 16 12 C -0.11 0.00 10.46 30.60 0.32 0.32 16 13 C 0.31 2.79 9.70 30.59 0.30 3.08 16 14 H 0.24 -0.37 8.14 -2.39 -0.02 -0.38 16 15 O -0.75 -24.08 17.78 -127.47 -2.27 -26.35 16 16 O -0.78 -29.82 17.78 -127.47 -2.27 -32.09 16 17 N -0.15 -5.11 10.89 -43.41 -0.47 -5.58 16 18 N -0.43 -18.41 3.52 -319.36 -1.13 -19.53 16 19 C 0.20 8.01 6.40 38.25 0.24 8.26 16 20 C -0.19 -8.00 9.02 22.41 0.20 -7.79 16 21 C -0.09 -2.85 10.04 22.25 0.22 -2.63 16 22 C -0.16 -3.77 10.04 22.30 0.22 -3.55 16 23 C -0.08 -1.82 10.04 22.25 0.22 -1.59 16 24 C -0.17 -4.97 9.64 22.41 0.22 -4.75 16 25 H 0.10 4.39 8.14 -2.39 -0.02 4.37 16 26 H 0.07 3.36 7.72 -2.39 -0.02 3.34 16 27 H 0.13 4.29 8.14 -2.39 -0.02 4.27 16 28 H 0.43 3.16 8.45 -92.70 -0.78 2.38 16 29 H 0.22 -2.20 8.14 -2.39 -0.02 -2.22 16 30 H 0.18 0.11 8.14 -2.38 -0.02 0.10 16 31 H 0.33 9.89 8.90 -74.06 -0.66 9.24 16 32 H 0.32 11.29 8.90 -74.06 -0.66 10.63 16 33 H 0.08 4.05 6.37 -2.91 -0.02 4.04 16 34 H 0.14 3.78 8.06 -2.91 -0.02 3.75 16 35 H 0.16 2.57 8.06 -2.91 -0.02 2.55 16 36 H 0.17 2.34 8.06 -2.91 -0.02 2.32 16 37 H 0.15 3.60 7.66 -2.91 -0.02 3.57 16 Total: -1.00 -115.70 339.45 -6.40 -122.10 By element: Atomic # 1 Polarization: 53.10 SS G_CDS: -2.35 Total: 50.75 kcal Atomic # 6 Polarization: 36.16 SS G_CDS: 3.96 Total: 40.11 kcal Atomic # 7 Polarization: -32.59 SS G_CDS: -4.08 Total: -36.68 kcal Atomic # 8 Polarization: -172.36 SS G_CDS: -3.93 Total: -176.29 kcal Total: -115.70 -6.40 -122.10 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. REAL300009850879.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 135.259 kcal (2) G-P(sol) polarization free energy of solvation -115.701 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 19.558 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.404 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -122.105 kcal (6) G-S(sol) free energy of system = (1) + (5) 13.154 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.76 seconds