Wall clock time and date at job start Mon Jan 13 2020 22:41:35 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 1.22292 * 1 3 3 O 1.22291 * 119.99677 * 2 1 4 4 C 1.47551 * 120.00112 * 180.02562 * 2 1 3 5 5 C 1.39808 * 120.08828 * 180.28874 * 4 2 1 6 6 C 1.38054 * 120.12972 * 180.25084 * 5 4 2 7 7 C 1.38086 * 120.31444 * 359.45702 * 6 5 4 8 8 C 1.39731 * 120.16945 * 0.27086 * 7 6 5 9 9 C 1.47859 * 120.06373 * 180.02562 * 8 7 6 10 10 O 1.21557 * 119.99559 * 204.57955 * 9 8 7 11 11 N 1.34775 * 120.00358 * 24.58378 * 9 8 7 12 12 C 1.47531 * 125.65586 * 5.43869 * 11 9 8 13 13 C 1.55348 * 104.88518 * 156.02043 * 12 11 9 14 14 C 1.53945 * 101.33892 * 36.02581 * 13 12 11 15 15 C 1.52503 * 115.79300 * 94.93194 * 14 13 12 16 16 C 1.54019 * 86.67509 * 93.34385 * 15 14 13 17 17 C 1.53002 * 113.64406 * 139.09408 * 16 15 14 18 Xx 1.57007 * 109.47008 * 87.21200 * 17 16 15 19 18 O 1.41999 * 120.00119 * 150.00649 * 18 17 16 20 19 O 1.41999 * 119.99713 * 329.99554 * 18 17 16 21 20 C 1.52496 * 115.80384 * 196.45251 * 14 13 12 22 21 C 1.47334 * 125.65876 * 185.75277 * 11 9 8 23 22 C 1.39261 * 119.86389 * 0.02562 * 8 7 6 24 23 H 1.08000 * 119.93315 * 0.02562 * 5 4 2 25 24 H 1.08003 * 119.84759 * 179.73031 * 6 5 4 26 25 H 1.08000 * 119.91577 * 180.25288 * 7 6 5 27 26 H 1.09001 * 110.33502 * 274.98715 * 12 11 9 28 27 H 1.08995 * 110.33780 * 37.23089 * 12 11 9 29 28 H 1.09005 * 111.22100 * 277.95311 * 13 12 11 30 29 H 1.09000 * 110.96568 * 153.98262 * 13 12 11 31 30 H 1.08999 * 113.68519 * 207.79017 * 15 14 13 32 31 H 1.09004 * 113.68004 * 338.90103 * 15 14 13 33 32 H 1.09003 * 113.57699 * 269.85580 * 16 15 14 34 33 H 1.08998 * 109.47315 * 207.20583 * 17 16 15 35 34 H 1.08995 * 109.47191 * 327.21297 * 17 16 15 36 35 H 0.96697 * 114.00235 * 179.97438 * 19 18 17 37 36 H 0.96700 * 114.00084 * 180.02562 * 20 18 17 38 37 H 1.08998 * 113.68096 * 21.11228 * 21 14 13 39 38 H 1.09001 * 113.68052 * 152.21895 * 21 14 13 40 39 H 1.09008 * 109.97569 * 301.28082 * 22 11 9 41 40 H 1.08995 * 109.98244 * 62.52287 * 22 11 9 42 41 H 1.08003 * 120.14602 * 180.02562 * 23 8 7 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 1.2229 0.0000 0.0000 3 8 1.8343 1.0591 0.0000 4 6 1.9607 -1.2778 -0.0006 5 6 3.3588 -1.2800 0.0055 6 6 4.0499 -2.4750 -0.0002 7 6 3.3670 -3.6752 -0.0007 8 6 1.9698 -3.6880 -0.0011 9 6 1.2409 -4.9745 -0.0011 10 8 0.1085 -5.0313 -0.4393 11 7 1.8319 -6.0840 0.4848 12 6 3.1494 -6.1369 1.1466 13 6 3.0998 -7.4117 2.0331 14 6 2.2710 -8.3622 1.1502 15 6 3.0709 -9.3104 0.2631 16 6 2.9522 -10.3361 1.4059 17 6 2.6764 -11.7620 0.9245 18 8 4.1484 -13.8883 0.7727 19 8 5.1555 -11.7259 0.1737 20 6 1.6865 -9.5819 1.8546 21 6 1.2724 -7.4461 0.4375 22 6 1.2652 -2.4868 -0.0015 23 1 3.8991 -0.3448 0.0111 24 1 5.1300 -2.4713 0.0001 25 1 3.9142 -4.6063 -0.0011 26 1 3.9432 -6.2198 0.4042 27 1 3.2987 -5.2517 1.7648 28 1 2.5941 -7.2153 2.9786 29 1 4.1008 -7.8082 2.2024 30 1 2.5474 -9.6055 -0.6462 31 1 4.0924 -8.9786 0.0771 32 1 3.7691 -10.2835 2.1256 33 1 2.1440 -12.3111 1.7010 34 1 2.0682 -11.7290 0.0206 35 1 5.0229 -14.2404 0.5575 36 1 5.9473 -12.2556 0.0077 37 1 1.6058 -9.4664 2.9355 38 1 0.7698 -9.9541 1.3972 39 1 0.3112 -7.4720 0.9510 40 1 1.1496 -7.7625 -0.5983 41 1 0.1852 -2.4914 -0.0014 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300009850840.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 22:41:35 Heat of formation + Delta-G solvation = -69.784848 kcal Electronic energy + Delta-G solvation = -26498.846864 eV Core-core repulsion = 22384.024722 eV Total energy + Delta-G solvation = -4114.822142 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 305.149 amu Computer time = 2.18 seconds Orbital eigenvalues (eV) -42.11162 -40.94091 -39.94680 -38.51100 -37.26563 -35.11830 -32.95219 -32.69749 -32.12888 -31.97942 -31.61167 -30.32125 -27.82332 -26.99219 -25.38407 -24.33910 -23.64437 -21.97096 -21.33518 -20.30774 -19.47052 -18.06468 -17.66353 -17.44090 -16.90190 -16.46754 -16.29367 -16.12788 -15.80120 -15.62695 -15.43802 -15.19433 -15.08248 -14.85674 -14.73564 -14.59759 -14.22377 -13.88196 -13.76833 -13.47808 -13.30700 -12.96232 -12.84224 -12.70227 -12.45887 -12.09727 -11.58203 -11.53870 -11.32276 -11.13702 -10.92839 -10.74813 -10.55755 -10.44749 -10.11295 -9.95259 -9.91663 -9.85641 -9.70530 -6.27299 -1.84957 -0.22794 0.14603 1.61894 1.80199 2.53962 2.81420 3.08130 3.14686 3.30024 3.42034 3.45612 3.53667 3.63675 3.65240 3.83192 3.91167 3.93989 4.07232 4.18062 4.28526 4.34770 4.41129 4.43389 4.61446 4.64960 4.69867 4.73542 4.78704 4.84200 4.92022 4.96383 4.97960 5.08906 5.15042 5.21187 5.27688 5.29190 5.36721 5.57003 5.85763 6.28315 6.62770 6.84268 6.97307 7.73640 8.11450 Molecular weight = 305.15amu Principal moments of inertia in cm(-1) A = 0.032595 B = 0.002831 C = 0.002692 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 858.832289 B = 9887.600392 C =10399.331670 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.730 6.730 2 C 0.500 3.500 3 O -0.721 6.721 4 C -0.186 4.186 5 C -0.062 4.062 6 C -0.119 4.119 7 C -0.069 4.069 8 C -0.155 4.155 9 C 0.577 3.423 10 O -0.583 6.583 11 N -0.610 5.610 12 C 0.079 3.921 13 C -0.106 4.106 14 C -0.089 4.089 15 C -0.118 4.118 16 C -0.163 4.163 17 C 0.401 3.599 18 O -0.816 6.816 19 O -0.734 6.734 20 C -0.064 4.064 21 C 0.117 3.883 22 C -0.044 4.044 23 H 0.125 0.875 24 H 0.182 0.818 25 H 0.184 0.816 26 H 0.095 0.905 27 H 0.085 0.915 28 H 0.094 0.906 29 H 0.111 0.889 30 H 0.105 0.895 31 H 0.074 0.926 32 H 0.140 0.860 33 H 0.181 0.819 34 H 0.177 0.823 35 H 0.320 0.680 36 H 0.326 0.674 37 H 0.123 0.877 38 H 0.131 0.869 39 H 0.072 0.928 40 H 0.072 0.928 41 H 0.097 0.903 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.135 -29.930 7.168 31.834 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 -0.648 6.648 2 C 0.340 3.660 3 O -0.640 6.640 4 C -0.188 4.188 5 C -0.081 4.081 6 C -0.136 4.136 7 C -0.087 4.087 8 C -0.158 4.158 9 C 0.367 3.633 10 O -0.464 6.464 11 N -0.342 5.342 12 C -0.042 4.042 13 C -0.143 4.143 14 C -0.089 4.089 15 C -0.156 4.156 16 C -0.181 4.181 17 C 0.363 3.637 18 O -0.647 6.647 19 O -0.566 6.566 20 C -0.101 4.101 21 C -0.005 4.005 22 C -0.063 4.063 23 H 0.143 0.857 24 H 0.199 0.801 25 H 0.201 0.799 26 H 0.113 0.887 27 H 0.103 0.897 28 H 0.112 0.888 29 H 0.130 0.870 30 H 0.123 0.877 31 H 0.093 0.907 32 H 0.157 0.843 33 H 0.198 0.802 34 H 0.195 0.805 35 H 0.153 0.847 36 H 0.160 0.840 37 H 0.141 0.859 38 H 0.149 0.851 39 H 0.091 0.909 40 H 0.090 0.910 41 H 0.115 0.885 Dipole moment (debyes) X Y Z Total from point charges 5.920 -28.827 7.232 30.304 hybrid contribution 1.107 0.068 -0.733 1.330 sum 7.028 -28.760 6.499 30.311 Atomic orbital electron populations 1.90665 1.19627 1.91469 1.63053 1.17507 0.85832 0.87050 0.75654 1.90639 1.74189 1.36110 1.63039 1.21856 0.96712 0.96324 1.03896 1.21756 0.92070 1.00382 0.93871 1.21540 1.02088 0.90019 0.99982 1.22236 0.91193 1.00606 0.94630 1.19824 0.95464 0.91615 1.08869 1.17950 0.84711 0.83432 0.77223 1.90755 1.20039 1.86123 1.49505 1.48350 1.21381 1.06655 1.57814 1.23116 0.83821 1.00868 0.96413 1.22660 1.02157 0.92062 0.97426 1.21913 0.96149 0.93592 0.97297 1.23132 1.01792 0.93900 0.96733 1.24052 1.03037 0.88977 1.02013 1.32980 0.40346 0.83779 1.06572 1.93369 1.29615 1.48293 1.93467 1.93384 1.34844 1.34358 1.93994 1.23090 0.93850 0.88918 1.04256 1.21957 0.97463 0.79688 1.01355 1.21214 0.99405 0.91336 0.94360 0.85691 0.80067 0.79923 0.88666 0.89687 0.88783 0.87032 0.87662 0.90736 0.84279 0.80155 0.80517 0.84733 0.83969 0.85858 0.85103 0.90926 0.90985 0.88523 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 -0.73 -56.56 17.24 17.81 0.31 -56.25 16 2 C 0.50 35.44 8.01 70.28 0.56 36.01 16 3 O -0.72 -53.92 17.24 17.81 0.31 -53.61 16 4 C -0.19 -10.20 5.87 -20.14 -0.12 -10.32 16 5 C -0.06 -2.65 9.59 22.61 0.22 -2.43 16 6 C -0.12 -3.36 10.01 22.19 0.22 -3.14 16 7 C -0.07 -1.81 8.07 22.59 0.18 -1.62 16 8 C -0.15 -5.64 5.67 -20.12 -0.11 -5.75 16 9 C 0.58 19.18 7.64 86.79 0.66 19.85 16 10 O -0.58 -24.76 16.93 -3.89 -0.07 -24.83 16 11 N -0.61 -12.19 3.34 -815.58 -2.72 -14.91 16 12 C 0.08 0.88 5.01 86.99 0.44 1.31 16 13 C -0.11 -0.40 6.27 31.72 0.20 -0.20 16 14 C -0.09 -0.22 0.93 -52.17 -0.05 -0.26 16 15 C -0.12 -0.30 6.78 30.77 0.21 -0.09 16 16 C -0.16 0.36 3.34 -10.12 -0.03 0.33 16 17 C 0.40 -0.64 9.38 71.98 0.68 0.03 16 18 O -0.82 -24.03 17.78 -127.47 -2.27 -26.30 16 19 O -0.73 -18.26 16.99 -127.47 -2.17 -20.42 16 20 C -0.06 0.38 6.96 30.77 0.21 0.59 16 21 C 0.12 1.41 6.37 86.26 0.55 1.96 16 22 C -0.04 -2.17 9.13 22.81 0.21 -1.96 16 23 H 0.13 5.42 7.64 -2.91 -0.02 5.39 16 24 H 0.18 3.16 8.06 -2.91 -0.02 3.13 16 25 H 0.18 2.83 4.57 -2.91 -0.01 2.82 16 26 H 0.10 0.74 6.82 -2.39 -0.02 0.72 16 27 H 0.08 1.08 6.82 -2.39 -0.02 1.06 16 28 H 0.09 0.30 8.14 -2.38 -0.02 0.28 16 29 H 0.11 0.08 8.06 -2.39 -0.02 0.06 16 30 H 0.11 0.12 7.77 -2.39 -0.02 0.10 16 31 H 0.07 0.55 8.12 -2.38 -0.02 0.53 16 32 H 0.14 0.02 8.14 -2.39 -0.02 0.00 16 33 H 0.18 -1.71 8.14 -2.39 -0.02 -1.73 16 34 H 0.18 -1.62 7.85 -2.39 -0.02 -1.63 16 35 H 0.32 8.95 8.90 -74.06 -0.66 8.29 16 36 H 0.33 7.97 8.90 -74.06 -0.66 7.31 16 37 H 0.12 -1.00 8.12 -2.39 -0.02 -1.02 16 38 H 0.13 -1.38 8.10 -2.39 -0.02 -1.40 16 39 H 0.07 0.95 8.09 -2.38 -0.02 0.93 16 40 H 0.07 0.92 7.86 -2.39 -0.02 0.90 16 41 H 0.10 5.48 7.42 -2.91 -0.02 5.46 16 Total: -1.00 -126.60 346.09 -4.23 -130.82 By element: Atomic # 1 Polarization: 32.84 SS G_CDS: -1.64 Total: 31.20 kcal Atomic # 6 Polarization: 30.27 SS G_CDS: 4.02 Total: 34.30 kcal Atomic # 7 Polarization: -12.19 SS G_CDS: -2.72 Total: -14.91 kcal Atomic # 8 Polarization: -177.52 SS G_CDS: -3.88 Total: -181.41 kcal Total: -126.60 -4.23 -130.82 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. REAL300009850840.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 61.039 kcal (2) G-P(sol) polarization free energy of solvation -126.598 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -65.560 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.225 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -130.824 kcal (6) G-S(sol) free energy of system = (1) + (5) -69.785 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.18 seconds