Wall clock time and date at job start Mon Jan 13 2020 22:41:15 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 O 2 2 C 1.22257 * 1 3 3 O 1.22261 * 119.99542 * 2 1 4 4 C 1.47789 * 120.00343 * 179.97438 * 2 1 3 5 5 C 1.39669 * 120.00397 * 359.97438 * 4 2 1 6 6 C 1.37814 * 120.01326 * 179.97438 * 5 4 2 7 7 C 1.39542 * 120.02693 * 359.96175 * 6 5 4 8 8 C 1.48036 * 119.99713 * 179.97438 * 7 6 5 9 9 O 1.21530 * 120.00389 * 234.90938 * 8 7 6 10 10 N 1.34777 * 119.99641 * 54.90053 * 8 7 6 11 11 C 1.46923 * 120.63506 * 355.73698 * 10 8 7 12 12 C 1.53187 * 108.77800 * 126.41010 * 11 10 8 13 13 C 1.53041 * 109.31487 * 54.63579 * 12 11 10 14 14 C 1.53038 * 109.53521 * 298.63714 * 13 12 11 15 Xx 1.57008 * 109.49652 * 181.31543 * 14 13 12 16 15 O 1.41998 * 119.99840 * 149.99704 * 15 14 13 17 16 O 1.41998 * 119.99589 * 329.99887 * 15 14 13 18 17 C 1.46932 * 120.62793 * 175.75219 * 10 8 7 19 18 C 1.39660 * 120.01274 * 0.27361 * 7 6 5 20 19 Br 1.89097 * 120.01000 * 179.72259 * 19 7 6 21 20 C 1.37944 * 119.98352 * 359.51091 * 19 7 6 22 21 H 1.07999 * 119.99111 * 359.97438 * 5 4 2 23 22 H 1.07999 * 119.98805 * 179.97438 * 6 5 4 24 23 H 1.09003 * 109.58413 * 6.62181 * 11 10 8 25 24 H 1.09001 * 109.70158 * 246.27085 * 11 10 8 26 25 H 1.09004 * 109.49856 * 294.68499 * 12 11 10 27 26 H 1.08998 * 109.49855 * 174.58851 * 12 11 10 28 27 H 1.09005 * 109.46079 * 178.61620 * 13 12 11 29 28 H 1.08999 * 109.44486 * 58.64911 * 13 12 11 30 29 H 1.09003 * 109.50153 * 301.37798 * 14 13 12 31 30 H 0.96704 * 113.99564 * 180.02562 * 16 15 14 32 31 H 0.96700 * 114.00589 * 0.02562 * 17 15 14 33 32 H 1.09006 * 109.58394 * 113.80472 * 18 10 8 34 33 H 1.08998 * 109.58952 * 353.38004 * 18 10 8 35 34 H 1.07998 * 120.01301 * 180.23053 * 21 19 7 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 1.2226 0.0000 0.0000 3 8 1.8338 1.0589 0.0000 4 6 1.9616 -1.2798 0.0006 5 6 1.2634 -2.4895 0.0017 6 6 1.9523 -3.6831 0.0017 7 6 3.3478 -3.6839 -0.0002 8 6 4.0871 -4.9664 0.0003 9 8 4.9160 -5.1896 0.8606 10 7 3.8409 -5.8865 -0.9532 11 6 2.7777 -5.6717 -1.9441 12 6 3.3719 -5.8298 -3.3471 13 6 4.0644 -7.1905 -3.4532 14 6 5.2041 -7.2655 -2.4346 15 8 7.3167 -8.7541 -2.2564 16 8 5.2147 -9.7940 -2.9979 17 6 4.6306 -7.1237 -1.0213 18 6 4.0470 -2.4750 0.0037 19 35 5.9380 -2.4762 0.0090 20 6 3.3580 -1.2800 -0.0008 21 1 0.1834 -2.4895 0.0025 22 1 1.4121 -4.6182 0.0029 23 1 2.3702 -4.6671 -1.8309 24 1 1.9854 -6.4059 -1.7980 25 1 4.0983 -5.0370 -3.5260 26 1 2.5754 -5.7681 -4.0887 27 1 4.4669 -7.3157 -4.4585 28 1 3.3428 -7.9817 -3.2498 29 1 5.9135 -6.4596 -2.6224 30 1 7.6782 -9.6440 -2.3685 31 1 4.2816 -9.6240 -3.1861 32 1 3.9911 -7.9780 -0.7990 33 1 5.4458 -7.0772 -0.2991 34 1 3.8982 -0.3448 -0.0016 There are 54 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 54 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) Br: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300009850839.mol2 35 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 22:41:15 Heat of formation + Delta-G solvation = -43.730920 kcal Electronic energy + Delta-G solvation = -23963.387620 eV Core-core repulsion = 19949.178636 eV Total energy + Delta-G solvation = -4014.208984 eV No. of doubly occupied orbitals = 54 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 343.029 amu Computer time = 4.73 seconds Orbital eigenvalues (eV) -41.07253 -38.95373 -37.93772 -36.72012 -33.77075 -32.76359 -32.21080 -32.04783 -31.84101 -31.61737 -30.49382 -29.06834 -26.50992 -24.10345 -23.70801 -22.16337 -21.50126 -19.92161 -18.83260 -17.87122 -16.83613 -16.02602 -15.81739 -15.37842 -15.14452 -14.84918 -14.62188 -14.53979 -14.22616 -13.96706 -13.75302 -13.64424 -13.42380 -13.38148 -12.95624 -12.81233 -12.57565 -12.32384 -12.00260 -11.94937 -11.70082 -10.90776 -10.61561 -10.49529 -10.31144 -9.98317 -9.95464 -9.49270 -8.80668 -8.67198 -8.51174 -8.01907 -7.87162 -7.69110 -5.45856 -1.66273 0.86014 1.38033 1.68999 2.16836 2.35556 3.35070 3.44322 3.63757 3.77953 3.92509 4.02287 4.14824 4.42609 4.68413 4.82140 4.85070 4.86176 5.03260 5.11058 5.18530 5.29053 5.32388 5.43339 5.62699 5.69660 5.70848 5.79047 6.00326 6.26551 6.47314 6.62065 6.90318 7.02263 7.32932 7.61127 7.65113 10.10149 10.49335 Molecular weight = 343.03amu Principal moments of inertia in cm(-1) A = 0.015517 B = 0.004519 C = 0.003794 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1804.042498 B = 6194.584217 C = 7378.416719 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.676 6.676 2 C 0.519 3.481 3 O -0.674 6.674 4 C -0.099 4.099 5 C -0.074 4.074 6 C -0.104 4.104 7 C -0.123 4.123 8 C 0.572 3.428 9 O -0.492 6.492 10 N -0.600 5.600 11 C 0.077 3.923 12 C -0.122 4.122 13 C -0.171 4.171 14 C 0.312 3.688 15 O -0.620 6.620 16 O -0.714 6.714 17 C 0.071 3.929 18 C -0.061 4.061 19 Br -0.046 7.046 20 C -0.057 4.057 21 H 0.144 0.856 22 H 0.133 0.867 23 H 0.120 0.880 24 H 0.090 0.910 25 H 0.086 0.914 26 H 0.117 0.883 27 H 0.110 0.890 28 H 0.108 0.892 29 H 0.148 0.852 30 H 0.344 0.656 31 H 0.301 0.699 32 H 0.106 0.894 33 H 0.129 0.871 34 H 0.147 0.853 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.330 -12.786 -6.422 14.949 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 0.353 3.647 3 O -0.589 6.589 4 C -0.103 4.103 5 C -0.092 4.092 6 C -0.123 4.123 7 C -0.128 4.128 8 C 0.361 3.639 9 O -0.364 6.364 10 N -0.339 5.339 11 C -0.044 4.044 12 C -0.160 4.160 13 C -0.208 4.208 14 C 0.280 3.720 15 O -0.451 6.451 16 O -0.535 6.535 17 C -0.051 4.051 18 C -0.141 4.141 19 Br 0.039 6.961 20 C -0.077 4.077 21 H 0.161 0.839 22 H 0.151 0.849 23 H 0.138 0.862 24 H 0.108 0.892 25 H 0.105 0.895 26 H 0.135 0.865 27 H 0.128 0.872 28 H 0.126 0.874 29 H 0.166 0.834 30 H 0.179 0.821 31 H 0.132 0.868 32 H 0.124 0.876 33 H 0.147 0.853 34 H 0.164 0.836 Dipole moment (debyes) X Y Z Total from point charges 5.777 -12.034 -5.675 14.505 hybrid contribution -0.250 -1.351 -0.306 1.408 sum 5.527 -13.386 -5.981 15.668 Atomic orbital electron populations 1.90753 1.16882 1.89906 1.61583 1.16686 0.86039 0.84428 0.77548 1.90765 1.73842 1.33072 1.61265 1.23300 0.93813 1.00633 0.92527 1.21601 1.01505 0.90705 0.95407 1.21167 0.91302 0.99067 1.00778 1.19320 0.94037 0.90720 1.08711 1.18556 0.81948 0.82743 0.80647 1.90853 1.32975 1.77208 1.35400 1.48219 1.34212 1.19130 1.32347 1.22445 0.89623 1.05998 0.86359 1.22325 1.01289 0.93796 0.98636 1.22891 0.96515 1.00018 1.01398 1.32368 0.89578 0.52985 0.97031 1.93406 1.30520 1.28218 1.93000 1.94077 1.23609 1.42916 1.92879 1.22096 0.99190 0.88800 0.94981 1.21713 0.90305 0.94697 1.07365 1.96698 1.02500 1.99248 1.97632 1.21508 0.94507 0.96306 0.95394 0.83859 0.84938 0.86246 0.89178 0.89502 0.86461 0.87164 0.87408 0.83443 0.82052 0.86837 0.87608 0.85327 0.83560 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 109. 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 -0.68 -21.69 17.23 -20.51 -0.35 -22.04 16 2 C 0.52 15.41 8.01 34.64 0.28 15.69 16 3 O -0.67 -22.03 17.23 -20.51 -0.35 -22.39 16 4 C -0.10 -2.23 5.88 -104.94 -0.62 -2.84 16 5 C -0.07 -1.31 9.58 -39.20 -0.38 -1.69 16 6 C -0.10 -1.40 7.42 -39.25 -0.29 -1.69 16 7 C -0.12 -1.77 4.87 -104.86 -0.51 -2.29 16 8 C 0.57 7.33 6.51 -12.24 -0.08 7.25 16 9 O -0.49 -7.85 15.34 5.34 0.08 -7.77 16 10 N -0.60 -5.03 2.97 -173.81 -0.52 -5.55 16 11 C 0.08 0.41 5.55 -3.71 -0.02 0.39 16 12 C -0.12 -0.38 6.08 -26.61 -0.16 -0.54 16 13 C -0.17 -0.65 4.84 -26.69 -0.13 -0.78 16 14 C 0.31 2.29 5.69 -26.62 -0.15 2.14 16 15 O -0.62 -10.46 17.78 -57.73 -1.03 -11.49 16 16 O -0.71 -11.57 17.65 -57.73 -1.02 -12.59 16 17 C 0.07 0.56 6.42 -3.71 -0.02 0.54 16 18 C -0.06 -1.02 6.24 -39.16 -0.24 -1.26 16 19 Br -0.05 -0.71 31.79 -68.01 -2.16 -2.87 16 20 C -0.06 -1.14 9.32 -39.17 -0.37 -1.51 16 21 H 0.14 2.53 7.63 -52.49 -0.40 2.13 16 22 H 0.13 1.26 7.41 -52.49 -0.39 0.87 16 23 H 0.12 0.81 4.76 -51.93 -0.25 0.56 16 24 H 0.09 0.28 8.14 -51.93 -0.42 -0.15 16 25 H 0.09 0.32 8.14 -51.93 -0.42 -0.10 16 26 H 0.12 0.14 8.14 -51.93 -0.42 -0.28 16 27 H 0.11 0.38 8.14 -51.93 -0.42 -0.04 16 28 H 0.11 0.30 6.83 -51.93 -0.35 -0.05 16 29 H 0.15 0.94 8.14 -51.93 -0.42 0.51 16 30 H 0.34 5.29 9.20 45.56 0.42 5.71 16 31 H 0.30 3.47 7.00 45.56 0.32 3.79 16 32 H 0.11 0.71 8.14 -51.93 -0.42 0.28 16 33 H 0.13 1.32 7.03 -51.93 -0.37 0.95 16 34 H 0.15 3.06 7.63 -52.49 -0.40 2.66 16 LS Contribution 312.78 15.07 4.71 4.71 Total: -1.00 -42.45 312.78 -7.28 -49.73 By element: Atomic # 1 Polarization: 20.79 SS G_CDS: -3.96 Total: 16.84 kcal Atomic # 6 Polarization: 16.10 SS G_CDS: -2.69 Total: 13.41 kcal Atomic # 7 Polarization: -5.03 SS G_CDS: -0.52 Total: -5.55 kcal Atomic # 8 Polarization: -73.60 SS G_CDS: -2.67 Total: -76.27 kcal Atomic # 35 Polarization: -0.71 SS G_CDS: -2.16 Total: -2.87 kcal Total LS contribution 4.71 Total: 4.71 kcal Total: -42.45 -7.28 -49.73 kcal The number of atoms in the molecule is 34 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. REAL300009850839.mol2 35 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 6.003 kcal (2) G-P(sol) polarization free energy of solvation -42.450 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -36.447 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.284 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.734 kcal (6) G-S(sol) free energy of system = (1) + (5) -43.731 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.73 seconds