Wall clock time and date at job start Mon Jan 13 2020 22:14:50 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 C 1.53008 * 1 3 3 C 1.53002 * 109.46963 * 2 1 4 4 C 1.50701 * 109.46932 * 240.00084 * 2 1 3 5 5 O 1.21923 * 119.99944 * 240.00240 * 4 2 1 6 6 O 1.21923 * 119.99753 * 59.99743 * 4 2 1 7 7 C 1.50695 * 109.46991 * 119.99922 * 2 1 3 8 8 C 1.38364 * 119.85122 * 179.97438 * 7 2 1 9 9 C 1.37960 * 120.14193 * 179.70356 * 8 7 2 10 10 C 1.39578 * 119.85387 * 0.28031 * 9 8 7 11 11 C 1.47847 * 120.14030 * 179.97438 * 10 9 8 12 12 O 1.21549 * 120.00069 * 41.49719 * 11 10 9 13 13 N 1.34779 * 119.99687 * 221.49652 * 11 10 9 14 14 C 1.46921 * 120.63366 * 5.84968 * 13 11 10 15 15 C 1.53191 * 108.78057 * 126.36768 * 14 13 11 16 16 C 1.53041 * 109.30790 * 54.63484 * 15 14 13 17 17 C 1.53041 * 109.54094 * 298.63734 * 16 15 14 18 18 C 1.52992 * 109.50131 * 181.32156 * 17 16 15 19 Xx 1.56998 * 109.47427 * 175.00133 * 18 17 16 20 19 O 1.42001 * 120.00136 * 359.97438 * 19 18 17 21 20 O 1.41998 * 120.00056 * 179.97438 * 19 18 17 22 21 C 1.46927 * 120.62636 * 185.56962 * 13 11 10 23 22 C 1.39574 * 119.71034 * 359.97438 * 10 9 8 24 23 C 1.37953 * 119.85450 * 359.97438 * 23 10 9 25 24 H 1.09000 * 109.46607 * 299.99689 * 1 2 3 26 25 H 1.09000 * 109.47361 * 59.99911 * 1 2 3 27 26 H 1.08995 * 109.47162 * 180.02562 * 1 2 3 28 27 H 1.09000 * 109.46834 * 180.02562 * 3 2 1 29 28 H 1.09000 * 109.47154 * 300.00215 * 3 2 1 30 29 H 1.08996 * 109.47178 * 60.00175 * 3 2 1 31 30 H 1.07997 * 119.92651 * 359.97438 * 8 7 2 32 31 H 1.08000 * 120.07006 * 180.25351 * 9 8 7 33 32 H 1.09000 * 109.59058 * 246.16084 * 14 13 11 34 33 H 1.09004 * 109.58491 * 6.43606 * 14 13 11 35 34 H 1.08990 * 109.49907 * 174.58931 * 15 14 13 36 35 H 1.09002 * 109.49546 * 294.68975 * 15 14 13 37 36 H 1.08990 * 109.46135 * 58.65764 * 16 15 14 38 37 H 1.09005 * 109.45625 * 178.61917 * 16 15 14 39 38 H 1.09009 * 109.49719 * 301.38631 * 17 16 15 40 39 H 1.09004 * 109.46959 * 294.99914 * 18 17 16 41 40 H 1.09000 * 109.47574 * 54.99762 * 18 17 16 42 41 H 0.96693 * 113.99938 * 180.02562 * 20 19 18 43 42 H 0.96700 * 114.00128 * 180.02562 * 21 19 18 44 43 H 1.08998 * 109.59230 * 353.41987 * 22 13 11 45 44 H 1.09000 * 109.58624 * 113.84816 * 22 13 11 46 45 H 1.08007 * 120.06990 * 179.97438 * 23 10 9 47 46 H 1.07998 * 119.92609 * 180.02562 * 24 23 10 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 6 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 6 2.0324 -0.7104 -1.2305 5 8 2.7333 -1.7017 -1.1187 6 8 1.7377 -0.2938 -2.3378 7 6 2.0324 -0.7104 1.2304 8 6 3.3934 -0.8355 1.4461 9 6 3.8598 -1.4793 2.5736 10 6 2.9554 -2.0101 3.4948 11 6 3.4483 -2.7018 4.7049 12 8 4.3922 -2.2485 5.3221 13 7 2.8510 -3.8351 5.1237 14 6 1.7941 -4.4651 4.3208 15 6 2.1672 -5.9307 4.0771 16 6 2.4293 -6.6162 5.4200 17 6 3.6017 -5.9300 6.1249 18 6 3.8840 -6.6367 7.4521 19 8 5.8585 -4.9598 7.4646 20 8 5.6298 -6.5083 9.3616 21 6 3.2487 -4.4674 6.3889 22 6 1.5839 -1.8851 3.2685 23 6 1.1306 -1.2380 2.1375 24 1 -0.3632 0.5138 0.8900 25 1 -0.3634 0.5138 -0.8900 26 1 -0.3633 -1.0276 0.0005 27 1 3.1301 1.4425 -0.0005 28 1 1.6767 1.9564 -0.8900 29 1 1.6767 1.9563 0.8900 30 1 4.0920 -0.4245 0.7324 31 1 4.9224 -1.5727 2.7428 32 1 0.8471 -4.4136 4.8581 33 1 1.7015 -3.9459 3.3668 34 1 1.3474 -6.4345 3.5652 35 1 3.0658 -5.9799 3.4621 36 1 1.5385 -6.5450 6.0440 37 1 2.6711 -7.6656 5.2510 38 1 4.4869 -5.9797 5.4907 39 1 3.0320 -6.5094 8.1199 40 1 4.0479 -7.6989 7.2706 41 1 6.6339 -4.6430 7.9477 42 1 6.4236 -6.0637 9.6892 43 1 4.1172 -3.9514 6.7982 44 1 2.4228 -4.4162 7.0984 45 1 0.8789 -2.2940 3.9772 46 1 0.0696 -1.1402 1.9615 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850764.mol2 47 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 22:14:50 Heat of formation + Delta-G solvation = -54.954977 kcal Electronic energy + Delta-G solvation = -30044.280261 eV Core-core repulsion = 25747.252093 eV Total energy + Delta-G solvation = -4297.028169 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 321.181 amu Computer time = 1.79 seconds Orbital eigenvalues (eV) -40.69601 -39.21994 -37.99147 -36.89879 -34.49896 -33.72788 -32.34616 -32.30636 -31.71035 -31.18339 -30.66000 -29.59080 -27.04490 -26.62925 -26.06428 -23.46327 -22.79653 -21.97671 -21.40794 -20.69175 -19.42948 -17.43928 -17.36760 -16.48820 -16.05893 -15.38788 -15.16627 -14.98178 -14.69085 -14.56245 -14.20333 -14.08704 -13.99308 -13.89732 -13.81505 -13.58074 -13.26560 -13.08731 -13.02826 -12.79983 -12.55671 -12.16842 -11.94982 -11.76716 -11.64523 -11.58406 -11.49849 -11.34498 -11.28105 -11.21738 -10.84573 -10.21584 -10.00207 -9.91354 -9.79451 -9.65904 -8.89322 -8.77882 -8.46974 -8.28714 -7.58196 -7.53587 -6.96676 -5.16305 -1.62473 1.42577 1.88536 2.66499 2.98936 3.33924 3.59782 3.69596 3.94606 4.15715 4.28350 4.36134 4.48865 4.62740 4.78616 4.86951 4.92723 5.14441 5.16708 5.28336 5.31599 5.38481 5.44175 5.46280 5.52616 5.72743 5.79353 5.82963 5.92569 5.96216 6.06534 6.17331 6.28054 6.30590 6.40769 6.48422 6.51631 6.60092 6.69308 6.78512 6.85729 6.99496 7.05859 7.29028 7.35991 7.43653 7.65523 7.84205 8.20808 10.50338 10.90761 Molecular weight = 321.18amu Principal moments of inertia in cm(-1) A = 0.023132 B = 0.003106 C = 0.002972 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1210.177287 B = 9011.648999 C = 9419.523627 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.121 4.121 2 C -0.115 4.115 3 C -0.116 4.116 4 C 0.508 3.492 5 O -0.686 6.686 6 O -0.691 6.691 7 C 0.006 3.994 8 C -0.086 4.086 9 C -0.068 4.068 10 C -0.158 4.158 11 C 0.571 3.429 12 O -0.528 6.528 13 N -0.613 5.613 14 C 0.090 3.910 15 C -0.131 4.131 16 C -0.100 4.100 17 C -0.163 4.163 18 C 0.380 3.620 19 O -0.677 6.677 20 O -0.750 6.750 21 C 0.110 3.890 22 C -0.097 4.097 23 C -0.139 4.139 24 H 0.044 0.956 25 H 0.061 0.939 26 H 0.049 0.951 27 H 0.048 0.952 28 H 0.062 0.938 29 H 0.042 0.958 30 H 0.125 0.875 31 H 0.122 0.878 32 H 0.071 0.929 33 H 0.109 0.891 34 H 0.093 0.907 35 H 0.079 0.921 36 H 0.082 0.918 37 H 0.083 0.917 38 H 0.126 0.874 39 H 0.138 0.862 40 H 0.139 0.861 41 H 0.331 0.669 42 H 0.325 0.675 43 H 0.131 0.869 44 H 0.067 0.933 45 H 0.120 0.880 46 H 0.127 0.873 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.405 -11.306 16.849 21.278 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 -0.178 4.178 2 C -0.117 4.117 3 C -0.173 4.173 4 C 0.342 3.658 5 O -0.601 6.601 6 O -0.607 6.607 7 C 0.006 3.994 8 C -0.104 4.104 9 C -0.087 4.087 10 C -0.161 4.161 11 C 0.361 3.639 12 O -0.404 6.404 13 N -0.347 5.347 14 C -0.032 4.032 15 C -0.169 4.169 16 C -0.137 4.137 17 C -0.182 4.182 18 C 0.335 3.665 19 O -0.508 6.508 20 O -0.580 6.580 21 C -0.013 4.013 22 C -0.115 4.115 23 C -0.157 4.157 24 H 0.063 0.937 25 H 0.080 0.920 26 H 0.068 0.932 27 H 0.067 0.933 28 H 0.081 0.919 29 H 0.061 0.939 30 H 0.143 0.857 31 H 0.140 0.860 32 H 0.089 0.911 33 H 0.127 0.873 34 H 0.112 0.888 35 H 0.098 0.902 36 H 0.100 0.900 37 H 0.102 0.898 38 H 0.144 0.856 39 H 0.156 0.844 40 H 0.157 0.843 41 H 0.167 0.833 42 H 0.159 0.841 43 H 0.148 0.852 44 H 0.085 0.915 45 H 0.138 0.862 46 H 0.144 0.856 Dipole moment (debyes) X Y Z Total from point charges -7.001 -11.837 16.196 21.247 hybrid contribution 1.282 0.649 1.000 1.751 sum -5.719 -11.188 17.196 21.298 Atomic orbital electron populations 1.21635 0.94479 1.00935 1.00788 1.21112 0.96487 0.96859 0.97251 1.21551 1.00481 0.94491 1.00802 1.17865 0.79628 0.82844 0.85419 1.90648 1.47239 1.32441 1.89791 1.90632 1.68081 1.73667 1.28341 1.20023 0.93186 0.93027 0.93182 1.20907 0.95710 0.98246 0.95583 1.21040 0.98957 0.95704 0.92987 1.19515 0.94384 1.05684 0.96549 1.18578 0.81490 0.79687 0.84143 1.90788 1.27037 1.65556 1.56991 1.47916 1.38998 1.25437 1.22350 1.22182 0.89894 0.93182 0.97968 1.21935 1.03886 0.95695 0.95389 1.21668 0.94705 0.99973 0.97392 1.22766 1.01570 0.98978 0.94839 1.31714 0.55269 0.91194 0.88280 1.93380 1.48806 1.61281 1.47334 1.93407 1.47388 1.63355 1.53814 1.21726 1.03066 0.90647 0.85860 1.21082 0.93590 0.99357 0.97515 1.21076 0.99987 1.00140 0.94473 0.93723 0.92043 0.93230 0.93264 0.91918 0.93893 0.85731 0.85983 0.91060 0.87258 0.88842 0.90246 0.89985 0.89813 0.85640 0.84369 0.84284 0.83349 0.84091 0.85151 0.91463 0.86225 0.85551 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 22. 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 -0.12 -2.45 7.04 37.16 0.26 -2.19 16 2 C -0.11 -2.71 0.77 -156.81 -0.12 -2.83 16 3 C -0.12 -2.44 8.20 37.16 0.30 -2.14 16 4 C 0.51 15.77 6.58 36.01 0.24 16.00 16 5 O -0.69 -23.08 15.99 -20.23 -0.32 -23.40 16 6 O -0.69 -23.72 17.67 -20.23 -0.36 -24.08 16 7 C 0.01 0.13 4.39 -104.53 -0.46 -0.33 16 8 C -0.09 -1.85 7.90 -39.64 -0.31 -2.16 16 9 C -0.07 -1.30 9.66 -39.18 -0.38 -1.68 16 10 C -0.16 -2.70 5.08 -104.97 -0.53 -3.23 16 11 C 0.57 9.31 7.31 -12.33 -0.09 9.22 16 12 O -0.53 -10.57 16.36 5.32 0.09 -10.48 16 13 N -0.61 -7.11 2.98 -174.15 -0.52 -7.63 16 14 C 0.09 0.76 4.94 -3.71 -0.02 0.74 16 15 C -0.13 -0.75 6.08 -26.61 -0.16 -0.91 16 16 C -0.10 -0.26 5.17 -26.69 -0.14 -0.39 16 17 C -0.16 -0.93 2.03 -90.73 -0.18 -1.11 16 18 C 0.38 1.54 9.01 37.15 0.33 1.88 16 19 O -0.68 -10.89 14.58 -57.73 -0.84 -11.73 16 20 O -0.75 -12.21 17.78 -57.73 -1.03 -13.23 16 21 C 0.11 1.05 5.52 -3.93 -0.02 1.03 16 22 C -0.10 -1.48 7.40 -39.19 -0.29 -1.77 16 23 C -0.14 -2.45 8.96 -39.64 -0.36 -2.80 16 24 H 0.04 0.74 7.51 -51.93 -0.39 0.35 16 25 H 0.06 1.29 8.09 -51.93 -0.42 0.87 16 26 H 0.05 0.98 7.49 -51.93 -0.39 0.59 16 27 H 0.05 1.03 7.38 -51.93 -0.38 0.64 16 28 H 0.06 1.34 8.09 -51.93 -0.42 0.92 16 29 H 0.04 0.76 8.14 -51.93 -0.42 0.34 16 30 H 0.12 2.80 7.50 -52.49 -0.39 2.41 16 31 H 0.12 2.23 8.06 -52.49 -0.42 1.81 16 32 H 0.07 0.43 8.13 -51.93 -0.42 0.01 16 33 H 0.11 1.19 4.80 -51.93 -0.25 0.94 16 34 H 0.09 0.38 8.14 -51.93 -0.42 -0.04 16 35 H 0.08 0.61 8.14 -51.93 -0.42 0.18 16 36 H 0.08 0.04 8.14 -51.93 -0.42 -0.38 16 37 H 0.08 0.03 8.14 -51.93 -0.42 -0.39 16 38 H 0.13 1.06 8.03 -51.92 -0.42 0.64 16 39 H 0.14 0.03 8.14 -51.93 -0.42 -0.39 16 40 H 0.14 0.00 8.14 -51.93 -0.42 -0.42 16 41 H 0.33 4.99 8.90 45.56 0.41 5.40 16 42 H 0.33 4.83 8.90 45.56 0.41 5.23 16 43 H 0.13 1.87 4.78 -51.93 -0.25 1.62 16 44 H 0.07 0.46 8.14 -51.93 -0.42 0.04 16 45 H 0.12 1.40 6.71 -52.48 -0.35 1.05 16 46 H 0.13 1.97 5.87 -52.49 -0.31 1.66 16 LS Contribution 366.77 15.07 5.53 5.53 Total: -1.00 -47.86 366.77 -6.77 -54.62 By element: Atomic # 1 Polarization: 30.46 SS G_CDS: -7.39 Total: 23.07 kcal Atomic # 6 Polarization: 9.26 SS G_CDS: -1.93 Total: 7.34 kcal Atomic # 7 Polarization: -7.11 SS G_CDS: -0.52 Total: -7.63 kcal Atomic # 8 Polarization: -80.47 SS G_CDS: -2.46 Total: -82.93 kcal Total LS contribution 5.53 Total: 5.53 kcal Total: -47.86 -6.77 -54.62 kcal The number of atoms in the molecule is 46 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. REAL300009850764.mol2 47 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 -0.332 kcal (2) G-P(sol) polarization free energy of solvation -47.857 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -48.189 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.766 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.623 kcal (6) G-S(sol) free energy of system = (1) + (5) -54.955 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.79 seconds