Wall clock time and date at job start Thu Jan 16 2020 23:06:55 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= 0 * 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 C 2 2 O 1.42900 * 1 3 3 C 1.35897 * 116.99952 * 2 1 4 4 C 1.38733 * 120.05306 * 179.97438 * 3 2 1 5 5 C 1.38148 * 119.94168 * 180.02562 * 4 3 2 6 6 C 1.38265 * 120.05469 * 0.02562 * 5 4 3 7 7 C 1.50703 * 119.94265 * 179.97438 * 6 5 4 8 8 N 1.46896 * 109.47031 * 139.99778 * 7 6 5 9 9 H 1.00901 * 109.47477 * 66.17082 * 8 7 6 10 10 H 1.00902 * 109.47174 * 306.16614 * 8 7 6 11 11 C 1.46903 * 109.47156 * 186.16755 * 8 7 6 12 12 C 1.50694 * 109.47273 * 180.16377 * 11 8 7 13 13 C 1.37958 * 120.06283 * 99.42953 * 12 11 8 14 14 C 1.38393 * 120.12350 * 180.29813 * 13 12 11 15 15 C 1.38347 * 120.24230 * 359.44213 * 14 13 12 16 16 C 1.37995 * 120.12284 * 0.55514 * 15 14 13 17 17 C 1.39374 * 119.87775 * 359.72514 * 16 15 14 18 Xx 1.56998 * 120.12319 * 180.02562 * 17 16 15 19 18 O 1.41994 * 119.99939 * 187.54327 * 18 17 16 20 19 O 1.41999 * 120.00191 * 7.53937 * 18 17 16 21 20 C 1.50702 * 109.47110 * 259.99901 * 7 6 5 22 21 O 1.21921 * 119.99821 * 257.01603 * 21 7 6 23 22 O 1.21919 * 119.99891 * 77.01539 * 21 7 6 24 23 C 1.38264 * 120.11272 * 0.24951 * 6 5 4 25 24 C 1.38143 * 120.05648 * 359.45358 * 24 6 5 26 25 H 1.09004 * 109.46932 * 180.02562 * 1 2 3 27 26 H 1.08989 * 109.47469 * 300.00239 * 1 2 3 28 27 H 1.09000 * 109.46773 * 60.00368 * 1 2 3 29 28 H 1.07999 * 120.03127 * 359.97438 * 4 3 2 30 29 H 1.08003 * 119.97234 * 180.02562 * 5 4 3 31 30 H 1.09004 * 109.46876 * 19.99891 * 7 6 5 32 31 H 1.09006 * 109.46718 * 60.16161 * 11 8 7 33 32 H 1.08998 * 109.47422 * 300.16778 * 11 8 7 34 33 H 1.08001 * 119.93462 * 0.02562 * 13 12 11 35 34 H 1.07995 * 119.87873 * 179.69589 * 14 13 12 36 35 H 1.07995 * 119.94009 * 180.27806 * 15 14 13 37 36 H 1.07999 * 120.06496 * 179.70134 * 16 15 14 38 37 H 0.96707 * 114.00038 * 185.03164 * 19 18 17 39 38 H 0.96695 * 114.00165 * 179.97438 * 20 18 17 40 39 H 1.08001 * 119.97269 * 179.70841 * 24 6 5 41 40 H 1.07991 * 120.03176 * 180.24824 * 25 24 6 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 8 1.4290 0.0000 0.0000 3 6 2.0460 1.2109 0.0000 4 6 3.4313 1.2848 0.0005 5 6 4.0561 2.5169 0.0011 6 6 3.3019 3.6757 0.0016 7 6 3.9861 5.0185 0.0028 8 7 3.2634 5.9370 -0.8871 9 1 2.3474 6.1226 -0.5070 10 1 3.1700 5.5172 -1.7999 11 6 4.0103 7.1968 -1.0017 12 6 3.2670 8.1406 -1.9114 13 6 2.4799 9.1395 -1.3767 14 6 1.7918 10.0031 -2.2110 15 6 1.8980 9.8773 -3.5847 16 6 2.6824 8.8817 -4.1304 17 6 3.3730 8.0056 -3.2949 18 8 4.8406 5.8834 -3.0658 19 8 4.5034 6.8330 -5.3093 20 6 3.9938 5.5771 1.4024 21 8 3.2079 6.4563 1.7122 22 8 4.7858 5.1499 2.2249 23 6 1.9211 3.6047 0.0068 24 6 1.2915 2.3751 0.0001 25 1 -0.3633 -1.0277 0.0005 26 1 -0.3634 0.5138 0.8899 27 1 -0.3633 0.5138 -0.8900 28 1 4.0209 0.3799 0.0014 29 1 5.1346 2.5750 0.0011 30 1 5.0116 4.9040 -0.3484 31 1 4.9989 6.9967 -1.4151 32 1 4.1138 7.6489 -0.0153 33 1 2.3972 9.2451 -0.3051 34 1 1.1730 10.7806 -1.7882 35 1 1.3624 10.5567 -4.2311 36 1 2.7607 8.7814 -5.2028 37 1 5.4361 5.2734 -3.5225 38 1 5.0655 6.0994 -5.5936 39 1 1.3342 4.5113 0.0120 40 1 0.2130 2.3201 0.0001 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018053921.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:06:55 Heat of formation + Delta-G solvation = 63.245402 kcal Electronic energy + Delta-G solvation = -27112.672103 eV Core-core repulsion = 23017.274324 eV Total energy + Delta-G solvation = -4095.397779 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 304.141 amu Computer time = 4.23 seconds Orbital eigenvalues (eV) -42.66857 -41.19388 -40.60537 -38.86130 -38.33850 -35.27369 -34.11918 -33.20012 -32.60090 -32.32480 -32.26314 -31.82622 -28.87018 -27.61053 -27.13666 -24.08616 -23.88955 -23.23458 -22.62649 -21.21908 -19.66871 -19.44142 -18.75093 -17.94165 -17.34262 -17.16492 -16.80531 -16.75309 -16.63842 -16.14746 -16.05428 -15.74040 -15.72038 -15.52055 -15.09521 -14.92518 -14.80864 -14.55987 -14.36883 -14.17831 -13.77798 -13.76902 -13.41506 -13.03944 -12.82486 -12.71358 -12.19624 -11.94937 -11.33143 -11.22970 -10.82964 -10.79498 -10.68967 -10.52573 -10.29710 -10.18424 -10.17306 -9.22918 -6.60648 -3.09126 -0.85248 -0.49556 0.03551 0.16119 1.04869 1.94839 2.20163 2.30378 2.39299 2.59161 2.69751 2.88997 3.12834 3.19592 3.28798 3.51935 3.56255 3.63063 3.71296 3.75967 3.81917 3.91565 4.02377 4.13322 4.22163 4.28315 4.33332 4.34772 4.41594 4.46194 4.52821 4.61093 4.67989 4.82506 4.85415 4.92292 4.98154 5.12085 5.15288 5.26272 5.54154 6.27772 6.36822 6.54999 7.65111 7.87565 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.016 3.984 2 O -0.334 6.334 3 C 0.127 3.873 4 C -0.163 4.163 5 C -0.057 4.057 6 C -0.151 4.151 7 C 0.044 3.956 8 N -0.457 5.457 9 H 0.428 0.572 10 H 0.432 0.568 11 C 0.051 3.949 12 C -0.122 4.122 13 C -0.037 4.037 14 C -0.082 4.082 15 C -0.026 4.026 16 C -0.115 4.115 17 C 0.331 3.669 18 O -0.731 6.731 19 O -0.727 6.727 20 C 0.491 3.509 21 O -0.688 6.688 22 O -0.702 6.702 23 C -0.078 4.078 24 C -0.202 4.202 25 H 0.116 0.884 26 H 0.065 0.935 27 H 0.073 0.927 28 H 0.141 0.859 29 H 0.140 0.860 30 H 0.141 0.859 31 H 0.145 0.855 32 H 0.144 0.856 33 H 0.201 0.799 34 H 0.206 0.794 35 H 0.212 0.788 36 H 0.178 0.822 37 H 0.343 0.657 38 H 0.336 0.664 39 H 0.153 0.847 40 H 0.160 0.840 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.658 9.488 -10.824 18.522 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 C -0.078 4.078 2 O -0.248 6.248 3 C 0.081 3.919 4 C -0.181 4.181 5 C -0.076 4.076 6 C -0.152 4.152 7 C -0.063 4.063 8 N 0.045 4.955 9 H 0.263 0.737 10 H 0.270 0.730 11 C -0.071 4.071 12 C -0.122 4.122 13 C -0.055 4.055 14 C -0.099 4.099 15 C -0.043 4.043 16 C -0.132 4.132 17 C 0.324 3.676 18 O -0.565 6.565 19 O -0.558 6.558 20 C 0.325 3.675 21 O -0.604 6.604 22 O -0.616 6.616 23 C -0.096 4.096 24 C -0.221 4.221 25 H 0.134 0.866 26 H 0.083 0.917 27 H 0.091 0.909 28 H 0.159 0.841 29 H 0.158 0.842 30 H 0.159 0.841 31 H 0.162 0.838 32 H 0.162 0.838 33 H 0.218 0.782 34 H 0.223 0.777 35 H 0.229 0.771 36 H 0.195 0.805 37 H 0.181 0.819 38 H 0.171 0.829 39 H 0.171 0.829 40 H 0.177 0.823 Dipole moment (debyes) X Y Z Total from point charges -12.188 10.539 -9.698 18.806 hybrid contribution 1.541 -2.269 -1.216 3.000 sum -10.647 8.270 -10.913 17.345 Atomic orbital electron populations 1.23400 0.76097 1.05774 1.02571 1.86085 1.23778 1.26760 1.88159 1.19351 0.92628 0.85125 0.94829 1.20639 0.92143 0.98972 1.06359 1.20937 1.00795 0.90762 0.95059 1.19240 0.94362 0.92399 1.09232 1.22871 0.99060 0.88815 0.95533 1.43826 1.18504 1.14481 1.18690 0.73729 0.73020 1.22383 0.98746 0.82182 1.03802 1.20324 1.03780 1.01438 0.86700 1.22115 0.90607 0.88848 1.03885 1.22416 0.96394 0.98497 0.92545 1.22164 0.93175 0.92401 0.96588 1.22261 0.94981 0.91177 1.04814 1.29015 0.83113 0.71064 0.84402 1.93023 1.67984 1.59150 1.36331 1.93401 1.73514 1.49710 1.39224 1.18369 0.81884 0.81487 0.85760 1.90724 1.48302 1.39168 1.82233 1.90845 1.48994 1.68517 1.53210 1.20992 0.92769 0.98927 0.96953 1.21464 1.01652 0.91298 1.07657 0.86581 0.91683 0.90888 0.84131 0.84245 0.84120 0.83751 0.83846 0.78219 0.77692 0.77114 0.80464 0.81879 0.82858 0.82924 0.82261 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 20. 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 C 0.02 -0.06 9.81 113.37 1.11 1.06 16 2 O -0.33 -1.63 10.50 -92.39 -0.97 -2.60 16 3 C 0.13 0.67 6.69 22.51 0.15 0.82 16 4 C -0.16 -1.04 9.99 22.37 0.22 -0.82 16 5 C -0.06 -0.35 9.66 22.25 0.22 -0.14 16 6 C -0.15 -0.59 4.82 -19.85 -0.10 -0.69 16 7 C 0.04 0.13 2.51 43.43 0.11 0.24 16 8 N -0.46 4.19 1.07 -503.37 -0.54 3.65 16 9 H 0.43 -5.77 6.53 -89.69 -0.59 -6.36 16 10 H 0.43 -5.02 6.61 -89.69 -0.59 -5.62 16 11 C 0.05 -0.47 4.29 85.55 0.37 -0.10 16 12 C -0.12 1.84 5.38 -19.65 -0.11 1.73 16 13 C -0.04 0.79 9.66 22.24 0.21 1.01 16 14 C -0.08 2.09 10.04 22.33 0.22 2.31 16 15 C -0.03 0.63 10.03 22.24 0.22 0.86 16 16 C -0.12 1.82 9.76 22.49 0.22 2.04 16 17 C 0.33 -3.46 9.74 22.83 0.22 -3.24 16 18 O -0.73 -0.48 12.17 -127.47 -1.55 -2.03 16 19 O -0.73 -7.11 17.27 -127.47 -2.20 -9.31 16 20 C 0.49 9.44 6.51 71.24 0.46 9.90 16 21 O -0.69 -13.76 15.69 19.05 0.30 -13.46 16 22 O -0.70 -23.32 18.00 19.06 0.34 -22.98 16 23 C -0.08 0.01 9.29 22.25 0.21 0.21 16 24 C -0.20 -0.16 9.04 22.37 0.20 0.05 16 25 H 0.12 -0.75 8.14 -2.39 -0.02 -0.77 16 26 H 0.06 -0.32 7.66 -2.39 -0.02 -0.34 16 27 H 0.07 -0.50 7.66 -2.39 -0.02 -0.52 16 28 H 0.14 0.66 8.06 -2.91 -0.02 0.64 16 29 H 0.14 0.67 8.03 -2.91 -0.02 0.65 16 30 H 0.14 0.39 7.93 -2.39 -0.02 0.37 16 31 H 0.14 -0.78 6.01 -2.38 -0.01 -0.80 16 32 H 0.14 -0.89 6.24 -2.39 -0.01 -0.91 16 33 H 0.20 -4.68 8.04 -2.91 -0.02 -4.70 16 34 H 0.21 -6.44 8.06 -2.91 -0.02 -6.46 16 35 H 0.21 -6.40 8.06 -2.91 -0.02 -6.42 16 36 H 0.18 -2.39 7.80 -2.91 -0.02 -2.41 16 37 H 0.34 0.42 8.91 -74.05 -0.66 -0.24 16 38 H 0.34 2.48 8.91 -74.06 -0.66 1.82 16 39 H 0.15 -1.15 6.77 -2.91 -0.02 -1.17 16 40 H 0.16 -0.80 6.30 -2.92 -0.02 -0.82 16 Total: 0.00 -62.07 337.65 -3.45 -65.52 By element: Atomic # 1 Polarization: -31.26 SS G_CDS: -2.78 Total: -34.04 kcal Atomic # 6 Polarization: 11.29 SS G_CDS: 3.95 Total: 15.24 kcal Atomic # 7 Polarization: 4.19 SS G_CDS: -0.54 Total: 3.65 kcal Atomic # 8 Polarization: -46.29 SS G_CDS: -4.08 Total: -50.37 kcal Total: -62.07 -3.45 -65.52 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. REAL300018053921.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 128.764 kcal (2) G-P(sol) polarization free energy of solvation -62.069 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 66.694 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.449 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -65.518 kcal (6) G-S(sol) free energy of system = (1) + (5) 63.245 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.23 seconds