Wall clock time and date at job start Mon Jan 13 2020 20:58:36 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 1.22259 * 1 3 3 O 1.22259 * 120.00052 * 2 1 4 4 C 1.47786 * 120.00003 * 179.97438 * 2 1 3 5 5 C 1.39666 * 120.00864 * 0.02562 * 4 2 1 6 6 C 1.37820 * 120.01691 * 180.29359 * 5 4 2 7 7 C 1.39540 * 120.02274 * 359.45394 * 6 5 4 8 8 C 1.48037 * 119.99044 * 180.27630 * 7 6 5 9 9 O 1.21532 * 120.00373 * 131.27108 * 8 7 6 10 10 N 1.34784 * 120.00114 * 311.26716 * 8 7 6 11 11 C 1.47019 * 125.64655 * 4.55082 * 10 8 7 12 12 C 1.54309 * 107.27460 * 180.96963 * 11 10 8 13 13 C 1.55155 * 102.86708 * 22.52758 * 12 11 10 14 Xx 1.57000 * 111.04047 * 206.22029 * 13 12 11 15 14 O 1.41996 * 120.00051 * 173.66713 * 14 13 12 16 15 O 1.42003 * 119.99852 * 353.66348 * 14 13 12 17 16 C 1.47425 * 125.64699 * 184.86367 * 10 8 7 18 17 C 1.39654 * 120.01547 * 0.54574 * 7 6 5 19 18 Br 1.89098 * 120.00884 * 179.75198 * 18 7 6 20 19 C 1.37951 * 119.98440 * 359.72693 * 18 7 6 21 20 H 1.08001 * 119.99413 * 0.02562 * 5 4 2 22 21 H 1.07997 * 119.98885 * 179.72462 * 6 5 4 23 22 H 1.09002 * 109.88254 * 300.51402 * 11 10 8 24 23 H 1.09001 * 109.88068 * 61.67803 * 11 10 8 25 24 H 1.09007 * 110.92473 * 264.11323 * 12 11 10 26 25 H 1.09002 * 110.59079 * 140.78894 * 12 11 10 27 26 H 1.08992 * 111.00676 * 82.37536 * 13 12 11 28 27 H 0.96702 * 113.99691 * 179.97438 * 15 14 13 29 28 H 0.96700 * 114.00225 * 180.02562 * 16 14 13 30 29 H 1.09006 * 110.36015 * 274.67129 * 17 10 8 31 30 H 1.08996 * 110.36836 * 36.99578 * 17 10 8 32 31 H 1.08000 * 120.01319 * 180.02562 * 20 18 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 1.8339 1.0588 0.0000 4 6 1.9615 -1.2799 0.0006 5 6 1.2634 -2.4895 0.0006 6 6 1.9523 -3.6832 0.0072 7 6 3.3477 -3.6840 0.0024 8 6 4.0869 -4.9665 0.0034 9 8 4.9892 -5.1486 -0.7902 10 7 3.7595 -5.9325 0.8845 11 6 2.6356 -5.8836 1.8310 12 6 2.6673 -7.1923 2.6481 13 6 4.1440 -7.6487 2.5121 14 8 5.5181 -9.8437 2.4468 15 8 3.1346 -9.9756 3.0390 16 6 4.4728 -7.2102 1.0632 17 6 4.0470 -2.4751 0.0024 18 35 5.9380 -2.4764 0.0030 19 6 3.3579 -1.2800 0.0015 20 1 0.1834 -2.4896 -0.0003 21 1 1.4120 -4.6182 0.0117 22 1 2.7475 -5.0268 2.4955 23 1 1.6945 -5.8121 1.2857 24 1 1.9933 -7.9346 2.2205 25 1 2.4179 -6.9990 3.6914 26 1 4.7803 -7.1322 3.2305 27 1 5.4972 -10.8028 2.5688 28 1 3.3096 -10.9238 3.1124 29 1 4.1088 -7.9507 0.3508 30 1 5.5466 -7.0649 0.9453 31 1 3.8982 -0.3449 0.0010 There are 51 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 51 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 REAL300009356171.mol2 32 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 20:58:36 Heat of formation + Delta-G solvation = -28.946607 kcal Electronic energy + Delta-G solvation = -21678.965162 eV Core-core repulsion = 17820.934893 eV Total energy + Delta-G solvation = -3858.030269 eV No. of doubly occupied orbitals = 51 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.013 amu Computer time = 0.66 seconds Orbital eigenvalues (eV) -40.92291 -38.95609 -37.89500 -36.66903 -32.78862 -32.53665 -32.00496 -31.88755 -31.35933 -30.97769 -29.55865 -29.00070 -25.20229 -23.28847 -22.24867 -21.65706 -20.22240 -18.82263 -17.98559 -17.00077 -16.30405 -15.56972 -15.45954 -14.85839 -14.58176 -14.49079 -14.23463 -13.98027 -13.78212 -13.61111 -13.47641 -13.28494 -12.92572 -12.82724 -12.57441 -12.48581 -12.25440 -11.98947 -10.86876 -10.62674 -10.52928 -10.08090 -9.99677 -9.90269 -9.38934 -8.94108 -8.68971 -8.48452 -8.00583 -7.85837 -7.67657 -5.30659 -1.87265 0.85390 1.41546 1.72343 2.14920 2.40360 2.96604 3.14381 3.57679 3.69387 3.72530 4.12727 4.29620 4.68351 4.73415 4.92884 5.00555 5.03047 5.11422 5.30664 5.37318 5.47917 5.71081 5.72192 5.81644 6.02205 6.28741 6.49797 6.67725 6.92270 7.04558 7.50843 7.63248 7.68664 10.11359 10.50732 Molecular weight = 329.01amu Principal moments of inertia in cm(-1) A = 0.015456 B = 0.004724 C = 0.003785 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1811.206523 B = 5925.435426 C = 7396.560195 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 -0.098 4.098 5 C -0.074 4.074 6 C -0.103 4.103 7 C -0.122 4.122 8 C 0.589 3.411 9 O -0.491 6.491 10 N -0.622 5.622 11 C 0.099 3.901 12 C -0.170 4.170 13 C 0.374 3.626 14 O -0.705 6.705 15 O -0.716 6.716 16 C 0.068 3.932 17 C -0.058 4.058 18 Br -0.045 7.045 19 C -0.058 4.058 20 H 0.143 0.857 21 H 0.131 0.869 22 H 0.100 0.900 23 H 0.105 0.895 24 H 0.139 0.861 25 H 0.126 0.874 26 H 0.176 0.824 27 H 0.329 0.671 28 H 0.327 0.673 29 H 0.115 0.885 30 H 0.124 0.876 31 H 0.147 0.853 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.733 -13.752 5.070 16.129 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 -0.102 4.102 5 C -0.093 4.093 6 C -0.122 4.122 7 C -0.128 4.128 8 C 0.379 3.621 9 O -0.363 6.363 10 N -0.362 5.362 11 C -0.023 4.023 12 C -0.207 4.207 13 C 0.347 3.653 14 O -0.535 6.535 15 O -0.545 6.545 16 C -0.053 4.053 17 C -0.138 4.138 18 Br 0.041 6.959 19 C -0.078 4.078 20 H 0.161 0.839 21 H 0.149 0.851 22 H 0.118 0.882 23 H 0.123 0.877 24 H 0.157 0.843 25 H 0.145 0.855 26 H 0.193 0.807 27 H 0.164 0.836 28 H 0.161 0.839 29 H 0.132 0.868 30 H 0.142 0.858 31 H 0.165 0.835 Dipole moment (debyes) X Y Z Total from point charges 7.652 -11.888 4.382 14.801 hybrid contribution -0.181 -2.265 0.212 2.282 sum 7.471 -14.153 4.594 16.650 Atomic orbital electron populations 1.90753 1.16887 1.89911 1.61581 1.16684 0.86037 0.84428 0.77541 1.90763 1.73836 1.33078 1.61271 1.23302 0.93837 1.00622 0.92419 1.21593 1.01478 0.90736 0.95470 1.21211 0.91409 0.98926 1.00649 1.19270 0.93922 0.90562 1.08998 1.18120 0.82790 0.82099 0.79126 1.90869 1.29687 1.79108 1.36621 1.48409 1.31094 1.17050 1.39659 1.22567 0.92317 0.95644 0.91791 1.23925 0.95344 0.96143 1.05265 1.33135 0.99580 0.33010 0.99535 1.93450 1.40984 1.23558 1.95553 1.93454 1.40780 1.23990 1.96300 1.22749 1.01369 0.87042 0.94150 1.21721 0.90384 0.94661 1.07057 1.96687 1.02392 1.99237 1.97601 1.21510 0.94495 0.96311 0.95506 0.83908 0.85112 0.88182 0.87712 0.84312 0.85550 0.80674 0.83622 0.83857 0.86754 0.85774 0.83544 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -21.92 17.23 -20.51 -0.35 -22.27 16 2 C 0.52 15.59 8.01 34.63 0.28 15.87 16 3 O -0.67 -22.22 17.23 -20.51 -0.35 -22.58 16 4 C -0.10 -2.25 5.88 -104.94 -0.62 -2.86 16 5 C -0.07 -1.36 9.58 -39.20 -0.38 -1.73 16 6 C -0.10 -1.43 8.50 -39.25 -0.33 -1.76 16 7 C -0.12 -1.83 5.40 -104.86 -0.57 -2.39 16 8 C 0.59 7.75 6.83 -12.24 -0.08 7.67 16 9 O -0.49 -7.92 15.82 5.34 0.08 -7.83 16 10 N -0.62 -5.40 3.33 -171.56 -0.57 -5.98 16 11 C 0.10 0.53 5.68 -3.07 -0.02 0.51 16 12 C -0.17 -0.73 6.17 -24.91 -0.15 -0.89 16 13 C 0.37 2.34 6.78 -24.58 -0.17 2.17 16 14 O -0.71 -10.88 17.76 -57.73 -1.03 -11.90 16 15 O -0.72 -10.38 16.58 -57.73 -0.96 -11.34 16 16 C 0.07 0.52 6.86 -2.53 -0.02 0.50 16 17 C -0.06 -1.00 6.24 -39.16 -0.24 -1.24 16 18 Br -0.04 -0.70 31.55 -68.01 -2.15 -2.84 16 19 C -0.06 -1.19 9.32 -39.16 -0.37 -1.55 16 20 H 0.14 2.59 7.63 -52.49 -0.40 2.19 16 21 H 0.13 1.28 6.07 -52.49 -0.32 0.96 16 22 H 0.10 0.47 8.14 -51.93 -0.42 0.05 16 23 H 0.10 0.49 6.05 -51.93 -0.31 0.18 16 24 H 0.14 0.78 7.57 -51.93 -0.39 0.39 16 25 H 0.13 0.29 8.14 -51.93 -0.42 -0.13 16 26 H 0.18 0.47 8.14 -51.93 -0.42 0.05 16 27 H 0.33 4.39 8.90 45.56 0.41 4.80 16 28 H 0.33 4.23 8.90 45.56 0.41 4.64 16 29 H 0.11 0.94 8.14 -51.93 -0.42 0.51 16 30 H 0.12 1.01 8.08 -51.93 -0.42 0.59 16 31 H 0.15 3.11 7.63 -52.49 -0.40 2.71 16 LS Contribution 298.16 15.07 4.49 4.49 Total: -1.00 -42.41 298.16 -6.62 -49.03 By element: Atomic # 1 Polarization: 20.06 SS G_CDS: -3.13 Total: 16.93 kcal Atomic # 6 Polarization: 16.95 SS G_CDS: -2.66 Total: 14.29 kcal Atomic # 7 Polarization: -5.40 SS G_CDS: -0.57 Total: -5.98 kcal Atomic # 8 Polarization: -73.32 SS G_CDS: -2.60 Total: -75.93 kcal Atomic # 35 Polarization: -0.70 SS G_CDS: -2.15 Total: -2.84 kcal Total LS contribution 4.49 Total: 4.49 kcal Total: -42.41 -6.62 -49.03 kcal The number of atoms in the molecule is 31 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. REAL300009356171.mol2 32 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 20.084 kcal (2) G-P(sol) polarization free energy of solvation -42.414 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -22.330 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.617 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.031 kcal (6) G-S(sol) free energy of system = (1) + (5) -28.947 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.66 seconds