Wall clock time and date at job start Tue Jan 14 2020 11:11:01 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 1.21933 * 119.99298 * 2 1 4 4 C 1.50692 * 120.00601 * 180.02562 * 2 1 3 5 5 C 1.53001 * 109.46932 * 359.97438 * 4 2 1 6 6 C 1.53007 * 109.46898 * 180.02562 * 5 4 2 7 7 C 1.53042 * 109.45644 * 174.99636 * 6 5 4 8 8 C 1.53192 * 109.31099 * 181.38194 * 7 6 5 9 9 N 1.46925 * 108.77734 * 305.36786 * 8 7 6 10 10 C 1.34775 * 120.63005 * 233.58152 * 9 8 7 11 11 O 1.21582 * 119.99857 * 7.51310 * 10 9 8 12 12 N 1.34767 * 120.00019 * 187.51287 * 10 9 8 13 13 C 1.39189 * 120.00232 * 188.64192 * 12 10 9 14 14 C 1.35163 * 120.00348 * 332.82670 * 13 12 10 15 15 C 1.40127 * 122.27881 * 179.97438 * 14 13 12 16 16 C 1.34670 * 122.50414 * 0.02562 * 15 14 13 17 17 C 1.47643 * 120.35342 * 359.97438 * 16 15 14 18 18 C 1.48114 * 117.50047 * 359.74883 * 17 16 15 19 19 N 1.32254 * 116.67240 * 179.71076 * 18 17 16 20 Xx 1.67122 * 100.49900 * 0.41342 * 19 18 17 21 20 N 1.32728 * 125.96718 * 179.97438 * 17 16 15 22 21 C 1.46923 * 118.73936 * 53.86142 * 9 8 7 23 22 C 1.53035 * 109.45821 * 295.06234 * 6 5 4 24 23 H 1.08998 * 109.47591 * 239.99326 * 4 2 1 25 24 H 1.09001 * 109.47041 * 119.99536 * 4 2 1 26 25 H 1.08996 * 109.47396 * 60.00299 * 5 4 2 27 26 H 1.09001 * 109.46965 * 299.99688 * 5 4 2 28 27 H 1.08994 * 109.45844 * 55.02595 * 6 5 4 29 28 H 1.08998 * 109.49724 * 61.43568 * 7 6 5 30 29 H 1.09003 * 109.52719 * 301.35306 * 7 6 5 31 30 H 1.08998 * 109.58446 * 185.57503 * 8 7 6 32 31 H 1.09003 * 109.70089 * 65.22692 * 8 7 6 33 32 H 0.96997 * 120.00128 * 8.63089 * 12 10 9 34 33 H 1.07996 * 118.86393 * 359.96059 * 14 13 12 35 34 H 1.08001 * 118.74484 * 180.02562 * 15 14 13 36 35 H 1.07995 * 119.82119 * 180.02562 * 16 15 14 37 36 H 1.08998 * 109.58594 * 65.92222 * 22 9 8 38 37 H 1.08993 * 109.58756 * 186.35363 * 22 9 8 39 38 H 1.08996 * 109.50279 * 298.56950 * 23 6 5 40 39 H 1.09002 * 109.49820 * 58.63477 * 23 6 5 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 1.0560 0.0000 4 6 1.9728 -1.3050 -0.0006 5 6 0.9787 -2.4679 -0.0005 6 6 1.7438 -3.7929 -0.0004 7 6 0.7539 -4.9533 0.1256 8 6 1.5257 -6.2761 0.1600 9 7 2.3930 -6.3486 -1.0237 10 6 2.3397 -7.4121 -1.8499 11 8 1.4782 -8.2566 -1.6989 12 7 3.2413 -7.5394 -2.8434 13 6 3.0827 -8.5341 -3.8041 14 6 2.4176 -9.6700 -3.4973 15 6 2.2296 -10.7014 -4.4270 16 6 2.6977 -10.6333 -5.6879 17 6 3.4414 -9.4423 -6.1444 18 6 3.6393 -8.3446 -5.1699 19 7 4.3126 -7.2883 -5.5941 20 7 3.9503 -9.2582 -7.3563 21 6 3.3240 -5.2427 -1.2862 22 6 2.5280 -3.9288 -1.3075 23 1 2.5996 -1.3631 0.8893 24 1 2.5994 -1.3623 -0.8906 25 1 0.3517 -2.4101 -0.8902 26 1 0.3524 -2.4105 0.8898 27 1 2.4356 -3.8127 0.8417 28 1 0.0776 -4.9489 -0.7292 29 1 0.1789 -4.8434 1.0451 30 1 0.8231 -7.1094 0.1499 31 1 2.1348 -6.3228 1.0628 32 1 4.0008 -6.9377 -2.8892 33 1 2.0174 -9.7870 -2.5011 34 1 1.6887 -11.5846 -4.1207 35 1 2.5274 -11.4539 -6.3691 36 1 4.0769 -5.2043 -0.4990 37 1 3.8082 -5.3939 -2.2508 38 1 1.8350 -3.9341 -2.1488 39 1 3.2159 -3.0892 -1.4081 RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300013458605.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:11:01 Heat of formation + Delta-G solvation = 12.713080 kcal Electronic energy + Delta-G solvation = -25785.743171 eV Core-core repulsion = 21845.477038 eV Total energy + Delta-G solvation = -3940.266133 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 301.144 amu Computer time = 3.00 seconds Orbital eigenvalues (eV) -42.16956 -40.22162 -39.69004 -38.77563 -36.37865 -35.78792 -35.07743 -34.85617 -33.10973 -32.04181 -31.47125 -29.50863 -27.09554 -26.42043 -24.46086 -24.01917 -22.46717 -22.09514 -21.30426 -20.35838 -19.98065 -19.45528 -18.02402 -17.13829 -16.92267 -16.56913 -16.55276 -16.30896 -16.09297 -15.90834 -15.48592 -15.25383 -14.93902 -14.88494 -14.64676 -14.49315 -14.09046 -14.05008 -13.77088 -13.34713 -13.10361 -12.97636 -12.66698 -12.53601 -12.24353 -12.02024 -11.85050 -11.78946 -11.39166 -11.23638 -11.20384 -10.93700 -10.40536 -10.32403 -9.80210 -9.55835 -9.22183 -8.88366 -2.81260 -1.30641 0.53407 0.95465 1.22708 1.81625 2.43295 2.44381 2.76158 3.00867 3.35209 3.55244 3.68490 3.72948 3.78013 4.03166 4.10287 4.20098 4.23883 4.33978 4.40857 4.41743 4.52019 4.58253 4.60554 4.71746 4.76520 4.83327 4.86226 4.93882 5.01355 5.04727 5.10946 5.13748 5.23166 5.28191 5.30496 5.39011 5.44272 5.54022 5.55445 5.69010 5.85734 6.54157 7.16973 7.98367 8.28647 Molecular weight = 301.14amu Principal moments of inertia in cm(-1) A = 0.023125 B = 0.003181 C = 0.002924 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1210.498406 B = 8799.341695 C = 9575.055558 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.735 6.735 2 C 0.457 3.543 3 O -0.755 6.755 4 C -0.162 4.162 5 C -0.080 4.080 6 C -0.077 4.077 7 C -0.125 4.125 8 C 0.135 3.865 9 N -0.615 5.615 10 C 0.710 3.290 11 O -0.580 6.580 12 N -0.662 5.662 13 C 0.205 3.795 14 C -0.140 4.140 15 C 0.012 3.988 16 C -0.115 4.115 17 C 0.196 3.804 18 C 0.153 3.847 19 N -0.457 5.457 20 N -0.318 5.318 21 C 0.112 3.888 22 C -0.132 4.132 23 H 0.079 0.921 24 H 0.077 0.923 25 H 0.034 0.966 26 H 0.047 0.953 27 H 0.091 0.909 28 H 0.050 0.950 29 H 0.088 0.912 30 H 0.096 0.904 31 H 0.095 0.905 32 H 0.417 0.583 33 H 0.181 0.819 34 H 0.203 0.797 35 H 0.202 0.798 36 H 0.103 0.897 37 H 0.084 0.916 38 H 0.049 0.951 39 H 0.078 0.922 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.815 -35.448 -3.817 36.124 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 -0.653 6.653 2 C 0.297 3.703 3 O -0.675 6.675 4 C -0.201 4.201 5 C -0.117 4.117 6 C -0.096 4.096 7 C -0.163 4.163 8 C 0.013 3.987 9 N -0.350 5.350 10 C 0.412 3.588 11 O -0.459 6.459 12 N -0.309 5.309 13 C 0.100 3.900 14 C -0.167 4.167 15 C -0.011 4.011 16 C -0.141 4.141 17 C -0.032 4.032 18 C -0.082 4.082 19 N -0.214 5.214 20 N -0.075 5.075 21 C -0.010 4.010 22 C -0.170 4.170 23 H 0.098 0.902 24 H 0.095 0.905 25 H 0.052 0.948 26 H 0.065 0.935 27 H 0.109 0.891 28 H 0.069 0.931 29 H 0.106 0.894 30 H 0.114 0.886 31 H 0.113 0.887 32 H 0.257 0.743 33 H 0.197 0.803 34 H 0.220 0.780 35 H 0.218 0.782 36 H 0.121 0.879 37 H 0.102 0.898 38 H 0.068 0.932 39 H 0.097 0.903 Dipole moment (debyes) X Y Z Total from point charges 6.383 -34.104 -5.555 35.138 hybrid contribution 0.070 1.043 0.038 1.046 sum 6.453 -33.061 -5.517 34.133 Atomic orbital electron populations 1.90547 1.20162 1.91823 1.62780 1.19679 0.86476 0.89255 0.74845 1.90565 1.74616 1.38259 1.64060 1.22204 0.99584 0.95798 1.02528 1.21163 0.96765 0.93137 1.00673 1.21142 0.97208 0.92770 0.98445 1.21939 0.97774 0.93697 1.02915 1.21661 0.93318 0.97867 0.85867 1.47443 1.42041 1.18269 1.27225 1.15707 0.80960 0.82726 0.79382 1.90777 1.38671 1.42946 1.73522 1.42517 1.27537 1.35375 1.25453 1.17753 1.01938 0.89632 0.80681 1.21694 0.99897 0.90617 1.04491 1.21454 0.91192 0.98193 0.90262 1.22308 0.99853 0.92035 0.99926 1.27576 0.88999 0.94938 0.91693 1.24938 0.99732 0.93621 0.89864 1.87896 0.98747 1.02660 1.32085 1.87990 1.23537 0.87334 1.08661 1.21941 0.91521 0.84646 1.02892 1.22067 0.99565 0.97710 0.97653 0.90226 0.90460 0.94752 0.93457 0.89103 0.93134 0.89397 0.88557 0.88703 0.74339 0.80269 0.77989 0.78166 0.87859 0.89766 0.93223 0.90335 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 69. 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 -54.23 16.88 19.05 0.32 -53.91 16 2 C 0.46 31.11 8.05 71.23 0.57 31.69 16 3 O -0.75 -57.20 18.00 19.01 0.34 -56.86 16 4 C -0.16 -7.84 5.53 29.85 0.17 -7.68 16 5 C -0.08 -3.21 3.97 30.60 0.12 -3.09 16 6 C -0.08 -2.05 2.15 -10.77 -0.02 -2.07 16 7 C -0.12 -2.79 5.36 30.67 0.16 -2.62 16 8 C 0.13 2.31 6.44 86.36 0.56 2.86 16 9 N -0.61 -11.07 2.97 -836.08 -2.48 -13.55 16 10 C 0.71 13.83 8.17 179.06 1.46 15.30 16 11 O -0.58 -12.92 12.65 -3.97 -0.05 -12.98 16 12 N -0.66 -11.40 5.15 -312.16 -1.61 -13.01 16 13 C 0.20 3.39 6.65 40.06 0.27 3.66 16 14 C -0.14 -1.52 8.69 22.02 0.19 -1.33 16 15 C 0.01 0.04 9.83 21.91 0.22 0.25 16 16 C -0.12 -0.66 10.27 23.94 0.25 -0.41 16 17 C 0.20 3.38 7.36 44.12 0.32 3.70 16 18 C 0.15 3.22 7.33 44.50 0.33 3.54 16 19 N -0.46 -12.75 18.99 -42.74 -0.81 -13.56 16 20 N -0.32 -7.34 19.04 -43.27 -0.82 -8.17 16 21 C 0.11 1.86 6.33 86.51 0.55 2.41 16 22 C -0.13 -3.18 5.16 30.82 0.16 -3.03 16 23 H 0.08 3.48 8.14 -2.39 -0.02 3.46 16 24 H 0.08 3.44 6.54 -2.39 -0.02 3.42 16 25 H 0.03 1.53 8.10 -2.39 -0.02 1.51 16 26 H 0.05 2.02 8.10 -2.39 -0.02 2.00 16 27 H 0.09 2.09 8.14 -2.39 -0.02 2.07 16 28 H 0.05 1.31 8.14 -2.39 -0.02 1.29 16 29 H 0.09 1.83 8.14 -2.39 -0.02 1.81 16 30 H 0.10 1.70 7.00 -2.39 -0.02 1.69 16 31 H 0.09 1.22 8.14 -2.39 -0.02 1.20 16 32 H 0.42 6.52 6.53 -92.71 -0.61 5.92 16 33 H 0.18 2.24 5.29 -3.05 -0.02 2.22 16 34 H 0.20 -1.19 8.06 -2.91 -0.02 -1.21 16 35 H 0.20 -0.26 8.06 -2.91 -0.02 -0.28 16 36 H 0.10 1.27 8.14 -2.39 -0.02 1.25 16 37 H 0.08 1.24 5.86 -2.39 -0.01 1.22 16 38 H 0.05 1.38 8.14 -2.39 -0.02 1.36 16 39 H 0.08 2.00 6.50 -2.39 -0.02 1.98 16 Total: -1.00 -97.22 322.00 -0.72 -97.93 By element: Atomic # 1 Polarization: 31.81 SS G_CDS: -0.90 Total: 30.90 kcal Atomic # 6 Polarization: 37.90 SS G_CDS: 5.30 Total: 43.19 kcal Atomic # 7 Polarization: -42.56 SS G_CDS: -5.72 Total: -48.29 kcal Atomic # 8 Polarization: -124.35 SS G_CDS: 0.61 Total: -123.74 kcal Total: -97.22 -0.72 -97.93 kcal The number of atoms in the molecule is 39 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. REAL300013458605.mol2 40 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 110.646 kcal (2) G-P(sol) polarization free energy of solvation -97.216 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 13.430 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.717 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -97.933 kcal (6) G-S(sol) free energy of system = (1) + (5) 12.713 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.00 seconds