Wall clock time and date at job start Fri Jan 17 2020 00:20:25 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 1.21921 * 1 3 3 O 1.21925 * 119.99920 * 2 1 4 4 C 1.50700 * 120.00009 * 180.02562 * 2 1 3 5 5 C 1.53001 * 109.46946 * 1.07672 * 4 2 1 6 6 H 1.08997 * 109.47337 * 53.75529 * 5 4 2 7 7 C 1.52998 * 109.46789 * 173.75405 * 5 4 2 8 8 C 1.52993 * 109.47598 * 295.08558 * 7 5 4 9 9 C 1.52999 * 109.47152 * 294.17040 * 8 7 5 10 10 C 1.53001 * 109.47531 * 179.97438 * 9 8 7 11 11 C 1.53005 * 109.46992 * 59.99370 * 10 9 8 12 12 C 1.52999 * 109.47132 * 300.00244 * 11 10 9 13 13 C 1.52995 * 109.47476 * 174.16404 * 8 7 5 14 14 N 1.46898 * 109.46923 * 293.75292 * 5 4 2 15 15 H 1.00894 * 109.47665 * 54.08714 * 14 5 4 16 16 H 1.00901 * 109.47516 * 294.08078 * 14 5 4 17 17 C 1.46904 * 109.46984 * 174.08712 * 14 5 4 18 18 C 1.50696 * 109.47198 * 185.11754 * 17 14 5 19 19 C 1.37956 * 120.06237 * 257.39528 * 18 17 14 20 20 C 1.38389 * 120.12115 * 179.97438 * 19 18 17 21 21 C 1.38350 * 120.25041 * 359.70085 * 20 19 18 22 22 C 1.37992 * 120.11428 * 0.55600 * 21 20 19 23 23 C 1.39367 * 119.88040 * 359.46435 * 22 21 20 24 Xx 1.57007 * 120.12266 * 180.23360 * 23 22 21 25 24 O 1.42000 * 119.99734 * 46.13275 * 24 23 22 26 25 O 1.41999 * 119.99958 * 226.13848 * 24 23 22 27 26 H 1.09004 * 109.46626 * 241.07952 * 4 2 1 28 27 H 1.08998 * 109.47505 * 121.07554 * 4 2 1 29 28 H 1.09002 * 109.47247 * 55.09364 * 7 5 4 30 29 H 1.09005 * 109.46939 * 175.08496 * 7 5 4 31 30 H 1.09003 * 109.46931 * 54.16469 * 8 7 5 32 31 H 1.09003 * 109.46736 * 299.99548 * 9 8 7 33 32 H 1.09000 * 109.47799 * 59.99282 * 9 8 7 34 33 H 1.09003 * 109.46961 * 299.99679 * 10 9 8 35 34 H 1.08996 * 109.47313 * 179.97438 * 10 9 8 36 35 H 1.09004 * 109.46739 * 180.02562 * 11 10 9 37 36 H 1.08994 * 109.47228 * 60.00344 * 11 10 9 38 37 H 1.09003 * 109.47251 * 299.99954 * 12 11 10 39 38 H 1.09001 * 109.46722 * 179.97438 * 12 11 10 40 39 H 1.09000 * 109.47531 * 300.00042 * 13 8 7 41 40 H 1.08994 * 109.47291 * 60.00649 * 13 8 7 42 41 H 1.08993 * 109.47395 * 65.11467 * 17 14 5 43 42 H 1.09003 * 109.47007 * 305.11047 * 17 14 5 44 43 H 1.07999 * 119.93724 * 359.97387 * 19 18 17 45 44 H 1.08009 * 119.87548 * 179.97438 * 20 19 18 46 45 H 1.07992 * 119.94362 * 180.29811 * 21 20 19 47 46 H 1.08008 * 120.05896 * 179.74684 * 22 21 20 48 47 H 0.96698 * 114.00078 * 0.02562 * 25 24 23 49 48 H 0.96708 * 114.00240 * 5.16775 * 26 24 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 0.9786 -2.4679 -0.0282 6 1 0.2943 -2.3410 -0.8670 7 6 1.7397 -3.7857 -0.1858 8 6 2.4355 -3.8132 -1.5480 9 6 1.3828 -3.8394 -2.6580 10 6 2.0785 -3.8663 -4.0204 11 6 2.9563 -5.1156 -4.1202 12 6 4.0090 -5.0892 -3.0103 13 6 3.3129 -5.0627 -1.6476 14 7 0.2159 -2.4899 1.2270 15 1 -0.2075 -1.5868 1.3793 16 1 0.8360 -2.7042 1.9937 17 6 -0.8331 -3.5150 1.1447 18 6 -1.6942 -3.4530 2.3799 19 6 -1.5297 -4.3842 3.3844 20 6 -2.3194 -4.3280 4.5194 21 6 -3.2733 -3.3354 4.6565 22 6 -3.4499 -2.4020 3.6556 23 6 -2.6577 -2.4539 2.5102 24 8 -2.9599 -0.0135 1.6953 25 8 -2.9144 -1.8085 0.0144 26 1 2.5848 -1.3716 0.8989 27 1 2.6138 -1.3542 -0.8807 28 1 2.4852 -3.8716 0.6048 29 1 1.0406 -4.6193 -0.1179 30 1 3.0562 -2.9238 -1.6570 31 1 0.7621 -4.7288 -2.5490 32 1 0.7577 -2.9493 -2.5871 33 1 2.6990 -2.9767 -4.1291 34 1 1.3286 -3.8854 -4.8111 35 1 3.4523 -5.1344 -5.0907 36 1 2.3359 -6.0051 -4.0115 37 1 4.6295 -4.1996 -3.1190 38 1 4.6340 -5.9794 -3.0812 39 1 4.0629 -5.0440 -0.8569 40 1 2.6922 -5.9521 -1.5387 41 1 -0.3733 -4.5004 1.0714 42 1 -1.4487 -3.3348 0.2633 43 1 -0.7833 -5.1583 3.2847 44 1 -2.1876 -5.0594 5.3032 45 1 -3.8835 -3.2934 5.5465 46 1 -4.1976 -1.6298 3.7618 47 1 -2.9044 0.1729 2.6425 48 1 -2.9096 -2.7685 -0.1025 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300018500228.mol2 49 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 00:20:25 Heat of formation + Delta-G solvation = 66.800257 kcal Electronic energy + Delta-G solvation = -29318.314656 eV Core-core repulsion = 25304.281165 eV Total energy + Delta-G solvation = -4014.033491 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 308.205 amu Computer time = 4.14 seconds Orbital eigenvalues (eV) -42.77314 -40.88711 -39.58987 -38.40741 -35.44822 -33.94547 -33.72979 -33.67780 -33.33551 -32.32852 -31.88790 -31.12279 -28.25922 -27.68505 -24.51468 -24.36170 -23.55378 -23.26162 -22.13155 -20.95929 -20.10214 -19.58388 -18.72872 -18.20954 -17.52214 -17.20775 -16.65718 -16.45734 -16.18552 -16.05973 -15.71073 -15.41988 -15.36676 -15.18802 -15.09704 -14.98882 -14.88931 -14.71822 -14.47628 -14.02239 -13.91776 -13.66697 -13.25455 -13.22791 -13.12557 -12.88772 -12.73868 -12.32707 -12.21874 -11.92291 -11.90802 -11.69675 -11.52131 -11.24645 -11.13039 -11.08853 -11.00299 -10.28211 -9.23938 -9.08994 -8.72999 -6.73104 -3.12679 -1.05427 -0.74279 0.60229 1.62591 1.96975 2.34514 2.41665 2.70416 2.90923 2.96608 3.10086 3.24349 3.28764 3.32427 3.38343 3.47589 3.51414 3.62929 3.65000 3.72132 3.77269 3.85358 3.95762 3.97915 4.15585 4.16757 4.25151 4.26683 4.29979 4.33709 4.41724 4.43239 4.45934 4.48528 4.55635 4.67430 4.76066 4.83318 4.91481 4.96286 4.99485 5.07699 5.09934 5.21176 5.23431 5.25079 5.40265 5.71563 5.98181 8.97869 9.23378 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.675 6.675 2 C 0.475 3.525 3 O -0.667 6.667 4 C -0.216 4.216 5 C 0.050 3.950 6 H 0.141 0.859 7 C -0.139 4.139 8 C -0.086 4.086 9 C -0.122 4.122 10 C -0.122 4.122 11 C -0.121 4.121 12 C -0.122 4.122 13 C -0.111 4.111 14 N -0.495 5.495 15 H 0.444 0.556 16 H 0.409 0.591 17 C 0.036 3.964 18 C -0.150 4.150 19 C -0.066 4.066 20 C -0.117 4.117 21 C -0.062 4.062 22 C -0.117 4.117 23 C 0.144 3.856 24 O -0.439 6.439 25 O -0.503 6.503 26 H 0.079 0.921 27 H 0.107 0.893 28 H 0.083 0.917 29 H 0.078 0.922 30 H 0.086 0.914 31 H 0.064 0.936 32 H 0.067 0.933 33 H 0.065 0.935 34 H 0.064 0.936 35 H 0.062 0.938 36 H 0.061 0.939 37 H 0.064 0.936 38 H 0.063 0.937 39 H 0.063 0.937 40 H 0.062 0.938 41 H 0.138 0.862 42 H 0.147 0.853 43 H 0.157 0.843 44 H 0.152 0.848 45 H 0.158 0.842 46 H 0.163 0.837 47 H 0.334 0.666 48 H 0.314 0.686 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.263 -19.488 10.774 22.383 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 -0.591 6.591 2 C 0.309 3.691 3 O -0.580 6.580 4 C -0.256 4.256 5 C -0.052 4.052 6 H 0.158 0.842 7 C -0.177 4.177 8 C -0.104 4.104 9 C -0.159 4.159 10 C -0.160 4.160 11 C -0.158 4.158 12 C -0.159 4.159 13 C -0.149 4.149 14 N 0.006 4.994 15 H 0.288 0.712 16 H 0.238 0.762 17 C -0.087 4.087 18 C -0.151 4.151 19 C -0.085 4.085 20 C -0.135 4.135 21 C -0.080 4.080 22 C -0.135 4.135 23 C 0.122 3.878 24 O -0.260 6.260 25 O -0.325 6.325 26 H 0.097 0.903 27 H 0.125 0.875 28 H 0.101 0.899 29 H 0.097 0.903 30 H 0.104 0.896 31 H 0.082 0.918 32 H 0.086 0.914 33 H 0.084 0.916 34 H 0.083 0.917 35 H 0.081 0.919 36 H 0.079 0.921 37 H 0.083 0.917 38 H 0.082 0.918 39 H 0.082 0.918 40 H 0.081 0.919 41 H 0.156 0.844 42 H 0.165 0.835 43 H 0.175 0.825 44 H 0.170 0.830 45 H 0.176 0.824 46 H 0.180 0.820 47 H 0.167 0.833 48 H 0.148 0.852 Dipole moment (debyes) X Y Z Total from point charges -2.597 -18.488 9.692 21.035 hybrid contribution 0.205 -0.172 0.397 0.479 sum -2.392 -18.660 10.088 21.347 Atomic orbital electron populations 1.90784 1.16446 1.89279 1.62596 1.18389 0.86733 0.86239 0.77771 1.90795 1.73733 1.33363 1.60143 1.23543 0.99436 0.97812 1.04809 1.23270 0.97230 0.99158 0.85554 0.84178 1.22276 1.00179 0.94293 1.00935 1.21200 0.97097 1.00114 0.92027 1.21710 0.97461 1.02105 0.94614 1.21528 0.99143 0.98499 0.96798 1.21549 0.97458 0.98087 0.98729 1.21548 0.97876 1.02250 0.94275 1.21563 0.98507 0.96996 0.97809 1.44653 1.16512 1.20605 1.17666 0.71160 0.76203 1.22678 0.91078 0.94794 1.00144 1.19886 1.00243 0.97055 0.97921 1.21300 0.99542 0.96475 0.91145 1.21632 0.94863 0.98859 0.98164 1.21597 0.97058 0.91688 0.97675 1.21718 1.00536 1.01216 0.90033 1.31115 0.93622 0.82302 0.80794 1.94188 1.98558 1.11257 1.22035 1.94360 1.99347 1.19597 1.19179 0.90295 0.87510 0.89878 0.90347 0.89591 0.91774 0.91418 0.91609 0.91685 0.91879 0.92069 0.91697 0.91806 0.91796 0.91882 0.84446 0.83538 0.82530 0.83040 0.82400 0.81982 0.83273 0.85212 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 54. 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 -0.67 -9.38 15.08 -20.23 -0.31 -9.69 16 2 C 0.48 5.88 7.76 36.01 0.28 6.16 16 3 O -0.67 -12.85 18.00 -20.23 -0.36 -13.22 16 4 C -0.22 -0.50 5.34 -27.88 -0.15 -0.65 16 5 C 0.05 -0.21 1.43 -67.71 -0.10 -0.31 16 6 H 0.14 -0.26 6.03 -51.93 -0.31 -0.58 16 7 C -0.14 1.03 4.04 -26.74 -0.11 0.92 16 8 C -0.09 0.35 2.06 -90.63 -0.19 0.16 16 9 C -0.12 0.35 4.98 -26.73 -0.13 0.21 16 10 C -0.12 0.15 5.92 -26.73 -0.16 -0.01 16 11 C -0.12 0.22 5.92 -26.73 -0.16 0.07 16 12 C -0.12 0.29 5.92 -26.70 -0.16 0.13 16 13 C -0.11 0.46 5.21 -26.71 -0.14 0.32 16 14 N -0.49 3.74 1.58 -108.00 -0.17 3.57 16 15 H 0.44 -1.24 6.15 -39.29 -0.24 -1.48 16 16 H 0.41 -4.83 8.63 -39.29 -0.34 -5.17 16 17 C 0.04 -0.36 4.89 -4.98 -0.02 -0.38 16 18 C -0.15 1.36 5.37 -104.29 -0.56 0.80 16 19 C -0.07 0.72 9.66 -39.63 -0.38 0.34 16 20 C -0.12 1.17 10.04 -39.48 -0.40 0.77 16 21 C -0.06 0.55 10.03 -39.63 -0.40 0.15 16 22 C -0.12 0.81 9.85 -39.25 -0.39 0.42 16 23 C 0.14 -0.77 8.82 -38.72 -0.34 -1.11 16 24 O -0.44 -2.49 17.89 -57.73 -1.03 -3.52 16 25 O -0.50 -1.99 16.76 -57.73 -0.97 -2.96 16 26 H 0.08 0.01 8.14 -51.93 -0.42 -0.42 16 27 H 0.11 0.30 6.18 -51.93 -0.32 -0.02 16 28 H 0.08 -0.73 8.14 -51.93 -0.42 -1.16 16 29 H 0.08 -0.80 6.32 -51.93 -0.33 -1.13 16 30 H 0.09 -0.18 6.19 -51.93 -0.32 -0.50 16 31 H 0.06 -0.26 8.14 -51.93 -0.42 -0.69 16 32 H 0.07 -0.10 6.49 -51.93 -0.34 -0.44 16 33 H 0.07 0.00 8.14 -51.93 -0.42 -0.43 16 34 H 0.06 -0.06 8.14 -51.93 -0.42 -0.48 16 35 H 0.06 -0.08 8.14 -51.93 -0.42 -0.51 16 36 H 0.06 -0.13 8.14 -51.93 -0.42 -0.56 16 37 H 0.06 -0.10 8.14 -51.93 -0.42 -0.52 16 38 H 0.06 -0.16 8.14 -51.93 -0.42 -0.58 16 39 H 0.06 -0.28 8.14 -51.93 -0.42 -0.70 16 40 H 0.06 -0.30 8.14 -51.93 -0.42 -0.72 16 41 H 0.14 -1.95 6.30 -51.93 -0.33 -2.27 16 42 H 0.15 -1.22 4.61 -51.93 -0.24 -1.46 16 43 H 0.16 -2.17 8.02 -52.49 -0.42 -2.59 16 44 H 0.15 -1.74 8.06 -52.48 -0.42 -2.17 16 45 H 0.16 -1.66 8.06 -52.49 -0.42 -2.08 16 46 H 0.16 -1.19 8.06 -52.48 -0.42 -1.61 16 47 H 0.33 -0.02 8.81 45.56 0.40 0.38 16 48 H 0.31 -0.64 6.74 45.56 0.31 -0.33 16 LS Contribution 370.80 15.07 5.59 5.59 Total: 0.00 -31.28 370.80 -9.15 -40.43 By element: Atomic # 1 Polarization: -19.81 SS G_CDS: -8.40 Total: -28.21 kcal Atomic # 6 Polarization: 11.50 SS G_CDS: -3.50 Total: 8.00 kcal Atomic # 7 Polarization: 3.74 SS G_CDS: -0.17 Total: 3.57 kcal Atomic # 8 Polarization: -26.71 SS G_CDS: -2.67 Total: -29.38 kcal Total LS contribution 5.59 Total: 5.59 kcal Total: -31.28 -9.15 -40.43 kcal The number of atoms in the molecule is 48 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. REAL300018500228.mol2 49 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 107.229 kcal (2) G-P(sol) polarization free energy of solvation -31.278 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 75.951 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.151 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -40.428 kcal (6) G-S(sol) free energy of system = (1) + (5) 66.800 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.14 seconds