Wall clock time and date at job start Fri Jan 17 2020 01:10:33 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 * 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 O 2 2 C 1.21918 * 1 3 3 O 1.21925 * 120.00229 * 2 1 4 4 C 1.50701 * 119.99836 * 179.97438 * 2 1 3 5 5 C 1.53005 * 109.47038 * 353.62970 * 4 2 1 6 6 H 1.09001 * 109.46961 * 53.79900 * 5 4 2 7 7 C 1.53000 * 109.46813 * 173.80332 * 5 4 2 8 8 O 1.42893 * 109.47254 * 55.00015 * 7 5 4 9 9 C 1.42901 * 113.99957 * 179.97438 * 8 7 5 10 10 C 1.50706 * 109.47317 * 180.02562 * 9 8 7 11 11 C 1.38235 * 119.99678 * 269.72692 * 10 9 8 12 12 C 1.38233 * 119.99886 * 179.76416 * 11 10 9 13 13 C 1.38237 * 119.99815 * 0.48685 * 12 11 10 14 14 C 1.38240 * 119.99970 * 359.78471 * 13 12 11 15 15 C 1.38225 * 120.00146 * 89.99801 * 10 9 8 16 16 N 1.46897 * 109.46837 * 293.80124 * 5 4 2 17 17 H 1.00901 * 109.47404 * 295.04256 * 16 5 4 18 18 H 1.00906 * 109.47595 * 55.04187 * 16 5 4 19 19 C 1.46907 * 109.47070 * 175.04230 * 16 5 4 20 20 C 1.50704 * 109.47142 * 185.26300 * 19 16 5 21 21 C 1.38368 * 119.87480 * 269.72582 * 20 19 16 22 22 C 1.37979 * 120.11816 * 179.76984 * 21 20 19 23 23 C 1.39398 * 119.87341 * 0.52425 * 22 21 20 24 Xx 1.57000 * 120.11695 * 179.70336 * 23 22 21 25 24 O 1.41994 * 119.99816 * 180.02562 * 24 23 22 26 25 O 1.42003 * 120.00201 * 0.02612 * 24 23 22 27 26 C 1.39382 * 119.75780 * 359.72696 * 23 22 21 28 27 C 1.37973 * 119.88173 * 0.02562 * 27 23 22 29 28 H 1.08999 * 109.47097 * 233.62719 * 4 2 1 30 29 H 1.09005 * 109.46727 * 113.62668 * 4 2 1 31 30 H 1.09002 * 109.46419 * 175.00081 * 7 5 4 32 31 H 1.08994 * 109.47313 * 294.99371 * 7 5 4 33 32 H 1.08998 * 109.47414 * 299.99601 * 9 8 7 34 33 H 1.09000 * 109.47168 * 60.00032 * 9 8 7 35 34 H 1.08005 * 120.00307 * 0.02562 * 11 10 9 36 35 H 1.07994 * 120.00462 * 180.25333 * 12 11 10 37 36 H 1.08007 * 120.00257 * 179.77193 * 13 12 11 38 37 H 1.08005 * 119.99663 * 179.97438 * 14 13 12 39 38 H 1.08005 * 120.00062 * 0.02562 * 15 10 9 40 39 H 1.08999 * 109.46979 * 305.26384 * 19 16 5 41 40 H 1.09001 * 109.46985 * 65.26090 * 19 16 5 42 41 H 1.07994 * 119.93995 * 0.02562 * 21 20 19 43 42 H 1.08002 * 120.06327 * 180.23420 * 22 21 20 44 43 H 0.96703 * 114.00569 * 180.02562 * 25 24 23 45 44 H 0.96693 * 114.00081 * 179.97438 * 26 24 23 46 45 H 1.08002 * 120.06049 * 179.97438 * 27 23 22 47 46 H 1.07999 * 119.94393 * 179.97438 * 28 27 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 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 0.9860 -2.4635 0.1612 6 1 0.2118 -2.3899 -0.6026 7 6 1.7297 -3.7918 0.0073 8 8 2.8182 -3.8381 0.9319 9 6 3.5820 -5.0443 0.8704 10 6 4.6969 -4.9851 1.8828 11 6 5.9277 -4.4668 1.5259 12 6 6.9488 -4.4080 2.4558 13 6 6.7421 -4.8768 3.7398 14 6 5.5130 -5.4002 4.0950 15 6 4.4903 -5.4542 3.1665 16 7 0.3683 -2.3995 1.4924 17 1 1.0737 -2.5491 2.1981 18 1 -0.0526 -1.4920 1.6247 19 6 -0.6639 -3.4389 1.6037 20 6 -1.3856 -3.2914 2.9185 21 6 -0.9240 -3.9623 4.0371 22 6 -1.5781 -3.8272 5.2445 23 6 -2.7122 -3.0215 5.3333 24 8 -4.6203 -2.0483 6.7902 25 8 -2.9905 -3.5522 7.8536 26 6 -3.1757 -2.3521 4.2020 27 6 -2.5109 -2.4904 3.0010 28 1 2.6821 -1.3147 0.8280 29 1 2.5110 -1.4142 -0.9410 30 1 1.0460 -4.6163 0.2093 31 1 2.1127 -3.8781 -1.0095 32 1 2.9367 -5.8947 1.0906 33 1 4.0035 -5.1570 -0.1284 34 1 6.0903 -4.1040 0.5217 35 1 7.9091 -3.9994 2.1783 36 1 7.5410 -4.8343 4.4654 37 1 5.3517 -5.7668 5.0981 38 1 3.5301 -5.8635 3.4440 39 1 -1.3755 -3.3334 0.7848 40 1 -0.1962 -4.4222 1.5542 41 1 -0.0478 -4.5897 3.9660 42 1 -1.2148 -4.3483 6.1179 43 1 -5.0142 -2.0164 7.6728 44 1 -3.5183 -3.3968 8.6487 45 1 -4.0541 -1.7270 4.2653 46 1 -2.8694 -1.9726 2.1236 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300018577694.mol2 47 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:10:33 Heat of formation + Delta-G solvation = 70.077894 kcal Electronic energy + Delta-G solvation = -30176.160636 eV Core-core repulsion = 25769.983899 eV Total energy + Delta-G solvation = -4406.176738 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 332.173 amu Computer time = 1.11 seconds Orbital eigenvalues (eV) -43.03101 -41.17223 -40.54986 -38.96662 -38.63622 -34.84744 -34.10999 -33.42358 -33.31051 -33.15426 -32.62014 -32.09788 -32.03448 -29.06977 -27.71138 -27.14750 -24.97457 -23.80222 -23.70053 -23.34828 -22.63555 -20.69303 -20.08475 -19.04787 -18.74358 -18.29818 -17.81664 -17.44493 -17.42519 -17.09511 -16.88475 -16.66393 -16.08728 -15.85384 -15.75322 -15.71714 -15.44555 -15.36750 -15.07402 -14.96991 -14.77473 -14.62783 -14.56762 -14.43512 -14.00091 -13.89940 -13.69062 -13.35760 -13.30226 -12.93244 -12.58998 -12.26747 -12.22646 -11.48607 -11.39001 -11.32746 -11.27834 -11.25440 -10.10901 -10.08588 -10.07850 -9.56674 -9.41209 -9.00877 -6.41342 -3.28669 -1.37658 -0.96765 -0.00088 0.21800 0.32005 1.34366 1.76554 1.78287 2.18040 2.21533 2.49937 2.55301 2.66901 2.71358 2.79065 2.82414 2.95575 3.14190 3.25321 3.35554 3.46646 3.50513 3.51916 3.59043 3.61929 3.76479 3.77844 3.80518 3.83189 3.86380 3.90078 3.94563 4.01546 4.04182 4.31027 4.31542 4.39803 4.43166 4.56191 4.75069 4.83067 4.85400 5.00927 5.23809 5.29994 5.33997 5.36818 5.78105 6.34236 6.52962 8.66508 8.96433 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.703 6.703 2 C 0.481 3.519 3 O -0.658 6.658 4 C -0.209 4.209 5 C 0.060 3.940 6 H 0.153 0.847 7 C 0.033 3.967 8 O -0.385 6.385 9 C 0.108 3.892 10 C -0.102 4.102 11 C -0.094 4.094 12 C -0.120 4.120 13 C -0.108 4.108 14 C -0.123 4.123 15 C -0.101 4.101 16 N -0.499 5.499 17 H 0.423 0.577 18 H 0.441 0.559 19 C 0.044 3.956 20 C -0.149 4.149 21 C -0.053 4.053 22 C -0.109 4.109 23 C 0.329 3.671 24 O -0.643 6.643 25 O -0.652 6.652 26 C -0.106 4.106 27 C -0.044 4.044 28 H 0.091 0.909 29 H 0.106 0.894 30 H 0.069 0.931 31 H 0.093 0.907 32 H 0.063 0.937 33 H 0.067 0.933 34 H 0.125 0.875 35 H 0.127 0.873 36 H 0.125 0.875 37 H 0.125 0.875 38 H 0.121 0.879 39 H 0.147 0.853 40 H 0.139 0.861 41 H 0.169 0.831 42 H 0.179 0.821 43 H 0.343 0.657 44 H 0.342 0.658 45 H 0.181 0.819 46 H 0.176 0.824 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.109 -16.276 -0.132 16.314 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 -0.622 6.622 2 C 0.315 3.685 3 O -0.570 6.570 4 C -0.249 4.249 5 C -0.042 4.042 6 H 0.171 0.829 7 C -0.044 4.044 8 O -0.305 6.305 9 C 0.032 3.968 10 C -0.102 4.102 11 C -0.113 4.113 12 C -0.138 4.138 13 C -0.126 4.126 14 C -0.141 4.141 15 C -0.119 4.119 16 N 0.003 4.997 17 H 0.254 0.746 18 H 0.282 0.718 19 C -0.078 4.078 20 C -0.149 4.149 21 C -0.071 4.071 22 C -0.126 4.126 23 C 0.316 3.684 24 O -0.472 6.472 25 O -0.481 6.481 26 C -0.123 4.123 27 C -0.062 4.062 28 H 0.110 0.890 29 H 0.124 0.876 30 H 0.087 0.913 31 H 0.111 0.889 32 H 0.081 0.919 33 H 0.085 0.915 34 H 0.143 0.857 35 H 0.145 0.855 36 H 0.143 0.857 37 H 0.143 0.857 38 H 0.139 0.861 39 H 0.165 0.835 40 H 0.157 0.843 41 H 0.187 0.813 42 H 0.196 0.804 43 H 0.179 0.821 44 H 0.178 0.822 45 H 0.198 0.802 46 H 0.194 0.806 Dipole moment (debyes) X Y Z Total from point charges 1.591 -16.058 -1.544 16.210 hybrid contribution -0.736 -0.077 2.101 2.227 sum 0.855 -16.135 0.557 16.167 Atomic orbital electron populations 1.90638 1.17375 1.90014 1.64194 1.18319 0.86360 0.86444 0.77386 1.90824 1.73648 1.33391 1.59097 1.23401 0.99226 0.96556 1.05745 1.23291 0.99833 0.98278 0.82836 0.82918 1.23129 0.89778 0.94731 0.96798 1.87925 1.43400 1.40244 1.58959 1.21385 0.91212 0.85947 0.98233 1.19456 0.94263 1.01867 0.94614 1.21126 0.92677 0.97485 0.99970 1.21263 0.99453 0.99515 0.93553 1.21330 0.97447 0.97235 0.96567 1.21208 0.93418 0.99797 0.99710 1.20988 0.99038 0.99366 0.92550 1.44542 1.17220 1.19837 1.18114 0.74573 0.71828 1.22432 0.92549 0.94399 0.98465 1.19979 0.98543 1.01598 0.94786 1.21159 0.99522 0.98568 0.87855 1.21648 0.92241 0.98661 1.00065 1.28972 0.84813 0.97087 0.57541 1.93454 1.51999 1.73161 1.28591 1.93444 1.51839 1.73268 1.29568 1.21729 1.03514 1.00355 0.86707 1.21340 0.92782 0.96382 0.95728 0.89018 0.87585 0.91349 0.88852 0.91888 0.91477 0.85706 0.85520 0.85655 0.85682 0.86134 0.83511 0.84344 0.81349 0.80428 0.82120 0.82241 0.80233 0.80640 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 13. 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 -0.70 -6.76 15.35 -20.22 -0.31 -7.07 16 2 C 0.48 4.44 7.64 36.01 0.28 4.72 16 3 O -0.66 -10.96 18.00 -20.23 -0.36 -11.32 16 4 C -0.21 0.03 5.14 -27.88 -0.14 -0.12 16 5 C 0.06 -0.47 1.93 -67.71 -0.13 -0.60 16 6 H 0.15 -1.23 7.69 -51.93 -0.40 -1.63 16 7 C 0.03 -0.33 5.43 37.16 0.20 -0.13 16 8 O -0.39 2.87 9.02 -35.23 -0.32 2.56 16 9 C 0.11 -0.73 6.06 36.01 0.22 -0.51 16 10 C -0.10 0.39 5.51 -104.63 -0.58 -0.19 16 11 C -0.09 0.22 9.70 -39.58 -0.38 -0.16 16 12 C -0.12 0.22 10.05 -39.58 -0.40 -0.18 16 13 C -0.11 0.23 10.05 -39.58 -0.40 -0.17 16 14 C -0.12 0.36 10.05 -39.58 -0.40 -0.03 16 15 C -0.10 0.42 9.70 -39.59 -0.38 0.03 16 16 N -0.50 5.63 1.58 -107.98 -0.17 5.46 16 17 H 0.42 -5.46 8.14 -39.29 -0.32 -5.78 16 18 H 0.44 -3.70 6.54 -39.29 -0.26 -3.96 16 19 C 0.04 -0.64 5.13 -4.97 -0.03 -0.66 16 20 C -0.15 1.77 5.35 -104.52 -0.56 1.22 16 21 C -0.05 0.59 9.68 -39.63 -0.38 0.21 16 22 C -0.11 0.73 9.75 -39.24 -0.38 0.35 16 23 C 0.33 -1.01 9.80 -38.72 -0.38 -1.39 16 24 O -0.64 -3.47 17.25 -57.73 -1.00 -4.46 16 25 O -0.65 -3.31 17.25 -57.73 -1.00 -4.31 16 26 C -0.11 0.61 9.75 -39.25 -0.38 0.22 16 27 C -0.04 0.42 9.68 -39.63 -0.38 0.04 16 28 H 0.09 -0.04 7.77 -51.93 -0.40 -0.44 16 29 H 0.11 0.04 8.14 -51.93 -0.42 -0.38 16 30 H 0.07 -0.93 6.29 -51.93 -0.33 -1.26 16 31 H 0.09 -0.87 8.14 -51.93 -0.42 -1.29 16 32 H 0.06 -0.56 8.08 -51.93 -0.42 -0.98 16 33 H 0.07 -0.45 8.08 -51.93 -0.42 -0.87 16 34 H 0.12 -0.41 8.06 -52.48 -0.42 -0.83 16 35 H 0.13 -0.37 8.06 -52.49 -0.42 -0.79 16 36 H 0.13 -0.42 8.06 -52.48 -0.42 -0.84 16 37 H 0.13 -0.55 8.06 -52.48 -0.42 -0.98 16 38 H 0.12 -0.82 8.06 -52.48 -0.42 -1.24 16 39 H 0.15 -2.27 7.96 -51.93 -0.41 -2.69 16 40 H 0.14 -2.37 6.39 -51.93 -0.33 -2.70 16 41 H 0.17 -2.46 8.06 -52.49 -0.42 -2.89 16 42 H 0.18 -1.09 7.77 -52.49 -0.41 -1.50 16 43 H 0.34 1.03 8.90 45.56 0.41 1.43 16 44 H 0.34 0.97 8.90 45.56 0.41 1.38 16 45 H 0.18 -0.85 7.77 -52.49 -0.41 -1.26 16 46 H 0.18 -1.99 8.06 -52.49 -0.42 -2.41 16 LS Contribution 391.83 15.07 5.90 5.90 Total: 0.00 -33.54 391.83 -8.96 -42.50 By element: Atomic # 1 Polarization: -24.81 SS G_CDS: -7.10 Total: -31.91 kcal Atomic # 6 Polarization: 7.26 SS G_CDS: -4.61 Total: 2.65 kcal Atomic # 7 Polarization: 5.63 SS G_CDS: -0.17 Total: 5.46 kcal Atomic # 8 Polarization: -21.62 SS G_CDS: -2.98 Total: -24.60 kcal Total LS contribution 5.90 Total: 5.90 kcal Total: -33.54 -8.96 -42.50 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. REAL300018577694.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 112.580 kcal (2) G-P(sol) polarization free energy of solvation -33.538 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 79.042 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.964 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.502 kcal (6) G-S(sol) free energy of system = (1) + (5) 70.078 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.12 seconds