Wall clock time and date at job start Mon Jan 13 2020 20:57:39 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 1.21925 * 1 3 3 O 1.21921 * 120.00561 * 2 1 4 4 C 1.50698 * 119.99666 * 179.97438 * 2 1 3 5 5 N 1.46505 * 109.47186 * 0.02562 * 4 2 1 6 6 C 1.35460 * 119.46872 * 270.01762 * 5 4 2 7 7 C 1.35829 * 121.21384 * 180.02562 * 6 5 4 8 8 Br 1.89101 * 119.94374 * 179.97438 * 7 6 5 9 9 C 1.39527 * 120.11512 * 359.68104 * 7 6 5 10 10 C 1.39339 * 118.95579 * 0.56754 * 9 7 6 11 11 C 1.47088 * 120.58114 * 179.72974 * 10 9 7 12 12 O 1.21643 * 119.99972 * 259.29760 * 11 10 9 13 13 N 1.34775 * 119.99468 * 79.30205 * 11 10 9 14 14 C 1.47015 * 125.65484 * 354.96859 * 13 11 10 15 15 C 1.54320 * 107.27740 * 181.09818 * 14 13 11 16 16 C 1.55156 * 102.93823 * 22.19279 * 15 14 13 17 Xx 1.57004 * 111.03660 * 206.40826 * 16 15 14 18 17 O 1.42003 * 119.99760 * 173.66956 * 17 16 15 19 18 O 1.42001 * 120.00103 * 353.67161 * 17 16 15 20 19 C 1.47432 * 125.64496 * 175.01659 * 13 11 10 21 20 C 1.34656 * 119.46769 * 89.99967 * 5 4 2 22 21 O 1.21896 * 120.09154 * 359.97347 * 21 5 4 23 22 H 1.09000 * 109.47490 * 240.00171 * 4 2 1 24 23 H 1.09001 * 109.46865 * 120.00065 * 4 2 1 25 24 H 1.07995 * 119.39405 * 0.02562 * 6 5 4 26 25 H 1.08003 * 120.52342 * 180.29927 * 9 7 6 27 26 H 1.09005 * 109.88540 * 300.51811 * 14 13 11 28 27 H 1.09011 * 109.88245 * 61.67922 * 14 13 11 29 28 H 1.09001 * 110.72195 * 140.55629 * 15 14 13 30 29 H 1.09005 * 110.72117 * 263.83418 * 15 14 13 31 30 H 1.08997 * 111.00812 * 82.57604 * 16 15 14 32 31 H 0.96700 * 113.99805 * 180.02562 * 18 17 16 33 32 H 0.96693 * 113.99927 * 179.97438 * 19 17 16 34 33 H 1.09003 * 110.36084 * 274.67221 * 20 13 11 35 34 H 1.09003 * 110.36444 * 36.87966 * 20 13 11 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 1.2193 0.0000 0.0000 3 8 1.8290 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 7 1.0206 -2.4186 0.0005 6 6 0.5868 -2.9246 1.1798 7 6 -0.2951 -3.9568 1.2210 8 35 -0.8763 -4.6357 2.8875 9 6 -0.7777 -4.5131 0.0359 10 6 -0.3313 -4.0008 -1.1806 11 6 -0.8121 -4.5641 -2.4514 12 8 -0.1163 -5.3451 -3.0723 13 7 -2.0235 -4.2148 -2.9278 14 6 -3.0055 -3.3685 -2.2345 15 6 -4.2467 -3.2661 -3.1457 16 6 -4.1190 -4.5212 -4.0490 17 8 -4.7218 -5.2743 -6.4532 18 8 -5.5968 -3.1204 -5.6505 19 6 -2.5837 -4.6191 -4.2302 20 6 0.5905 -2.9224 -1.1720 21 8 0.9919 -2.4529 -2.2228 22 1 2.5993 -1.3626 0.8906 23 1 2.5993 -1.3633 -0.8894 24 1 0.9488 -2.4995 2.1042 25 1 -1.4828 -5.3308 0.0610 26 1 -3.2808 -3.8233 -1.2829 27 1 -2.5865 -2.3763 -2.0660 28 1 -5.1625 -3.3069 -2.5560 29 1 -4.2121 -2.3554 -3.7438 30 1 -4.5103 -5.4057 -3.5465 31 1 -5.1962 -5.0490 -7.2652 32 1 -5.9993 -3.0722 -6.5284 33 1 -2.2500 -3.9392 -5.0141 34 1 -2.2924 -5.6424 -4.4673 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009356168.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 20:57:39 Heat of formation + Delta-G solvation = -52.244461 kcal Electronic energy + Delta-G solvation = -26440.695198 eV Core-core repulsion = 22042.008936 eV Total energy + Delta-G solvation = -4398.686262 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 360.023 amu Computer time = 2.37 seconds Orbital eigenvalues (eV) -41.50276 -40.25468 -37.88688 -37.28688 -36.90840 -34.48017 -32.63356 -32.36470 -31.78198 -31.45300 -31.20287 -29.81650 -28.95983 -27.60065 -25.47755 -23.58868 -22.73209 -21.59072 -20.25804 -18.80628 -17.85606 -17.73631 -17.00212 -16.89912 -16.08966 -15.66320 -15.35325 -14.89359 -14.51027 -14.44458 -14.32436 -13.90519 -13.85291 -13.82811 -13.63299 -13.32857 -13.05138 -12.83877 -12.74323 -12.55375 -12.39539 -12.33203 -11.85697 -11.34607 -10.88885 -10.59706 -10.36615 -10.06485 -9.93968 -9.85804 -9.79981 -9.27775 -8.80248 -8.13083 -8.08003 -7.95764 -7.41135 -5.16979 -1.73138 0.52553 1.38904 1.61904 2.07589 2.44740 2.97071 3.11442 3.30805 3.57283 3.70700 3.89280 4.22502 4.45544 4.50408 4.56068 4.75853 4.86975 4.93848 5.06169 5.17425 5.21409 5.36510 5.44574 5.47840 5.62728 5.70876 5.82316 5.92898 6.19563 6.34278 6.79397 7.10352 7.64537 7.75079 7.82281 8.11861 10.06149 10.40602 Molecular weight = 360.02amu Principal moments of inertia in cm(-1) A = 0.009629 B = 0.004125 C = 0.003354 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2907.186695 B = 6786.718698 C = 8345.031631 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.677 6.677 2 C 0.492 3.508 3 O -0.677 6.677 4 C 0.006 3.994 5 N -0.439 5.439 6 C 0.236 3.764 7 C -0.239 4.239 8 Br -0.028 7.028 9 C 0.054 3.946 10 C -0.270 4.270 11 C 0.628 3.372 12 O -0.506 6.506 13 N -0.618 5.618 14 C 0.103 3.897 15 C -0.169 4.169 16 C 0.376 3.624 17 O -0.711 6.711 18 O -0.711 6.711 19 C 0.066 3.934 20 C 0.542 3.458 21 O -0.522 6.522 22 H 0.099 0.901 23 H 0.108 0.892 24 H 0.172 0.828 25 H 0.144 0.856 26 H 0.096 0.904 27 H 0.108 0.892 28 H 0.127 0.873 29 H 0.140 0.860 30 H 0.176 0.824 31 H 0.328 0.672 32 H 0.327 0.673 33 H 0.116 0.884 34 H 0.126 0.874 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.560 -15.178 8.066 18.778 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 -0.592 6.592 2 C 0.324 3.676 3 O -0.592 6.592 4 C -0.116 4.116 5 N -0.142 5.142 6 C 0.096 3.904 7 C -0.324 4.324 8 Br 0.055 6.945 9 C 0.031 3.969 10 C -0.279 4.279 11 C 0.416 3.584 12 O -0.379 6.379 13 N -0.358 5.358 14 C -0.020 4.020 15 C -0.206 4.206 16 C 0.349 3.651 17 O -0.541 6.541 18 O -0.540 6.540 19 C -0.055 4.055 20 C 0.341 3.659 21 O -0.401 6.401 22 H 0.117 0.883 23 H 0.127 0.873 24 H 0.189 0.811 25 H 0.162 0.838 26 H 0.114 0.886 27 H 0.126 0.874 28 H 0.145 0.855 29 H 0.158 0.842 30 H 0.193 0.807 31 H 0.162 0.838 32 H 0.161 0.839 33 H 0.134 0.866 34 H 0.144 0.856 Dipole moment (debyes) X Y Z Total from point charges -6.445 -15.318 8.939 18.870 hybrid contribution -0.572 0.287 -1.833 1.942 sum -7.017 -15.030 7.106 18.046 Atomic orbital electron populations 1.90684 1.17126 1.89682 1.61727 1.18174 0.86692 0.85480 0.77214 1.90733 1.73876 1.32257 1.62299 1.23982 0.93291 0.89466 1.04903 1.45410 1.35464 1.27638 1.05680 1.22109 0.88717 0.88519 0.91026 1.20419 1.11988 1.07147 0.92806 1.96669 1.89408 1.85922 1.22520 1.21422 0.92271 0.94181 0.89075 1.20296 1.09160 1.05335 0.93086 1.17026 0.78149 0.79441 0.83736 1.90844 1.54106 1.33898 1.59002 1.48416 1.17184 1.52192 1.17982 1.22409 0.85574 0.99005 0.94970 1.23913 1.00349 1.00638 0.95708 1.33105 0.86710 0.99251 0.46058 1.93449 1.75439 1.50045 1.35214 1.93466 1.77670 1.50528 1.32303 1.22775 0.88125 1.05981 0.88655 1.16453 0.82652 0.83397 0.83351 1.90955 1.58201 1.61703 1.29279 0.88314 0.87338 0.81090 0.83835 0.88594 0.87392 0.85524 0.84190 0.80670 0.83758 0.83855 0.86634 0.85647 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 49. 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 -21.45 17.33 -20.23 -0.35 -21.80 16 2 C 0.49 14.50 8.12 36.00 0.29 14.79 16 3 O -0.68 -22.46 18.00 -20.23 -0.36 -22.82 16 4 C 0.01 0.14 5.88 -5.19 -0.03 0.11 16 5 N -0.44 -8.51 2.07 -120.61 -0.25 -8.76 16 6 C 0.24 3.52 9.97 -16.81 -0.17 3.35 16 7 C -0.24 -3.00 6.18 -39.96 -0.25 -3.24 16 8 Br -0.03 -0.28 33.69 -68.01 -2.29 -2.57 16 9 C 0.05 0.66 9.65 -38.69 -0.37 0.29 16 10 C -0.27 -4.34 4.85 -104.51 -0.51 -4.84 16 11 C 0.63 9.80 6.84 -12.67 -0.09 9.71 16 12 O -0.51 -9.42 17.34 5.24 0.09 -9.33 16 13 N -0.62 -7.13 3.33 -171.91 -0.57 -7.70 16 14 C 0.10 0.88 6.47 -3.07 -0.02 0.86 16 15 C -0.17 -1.18 6.17 -24.90 -0.15 -1.34 16 16 C 0.38 2.99 6.78 -24.59 -0.17 2.82 16 17 O -0.71 -12.03 17.76 -57.73 -1.03 -13.05 16 18 O -0.71 -11.74 16.58 -57.73 -0.96 -12.70 16 19 C 0.07 0.66 6.91 -2.53 -0.02 0.65 16 20 C 0.54 11.16 7.43 -14.92 -0.11 11.05 16 21 O -0.52 -12.91 16.10 5.01 0.08 -12.83 16 22 H 0.10 1.74 8.00 -51.93 -0.42 1.33 16 23 H 0.11 2.43 7.38 -51.93 -0.38 2.04 16 24 H 0.17 2.11 8.02 -52.49 -0.42 1.68 16 25 H 0.14 1.22 8.06 -52.48 -0.42 0.79 16 26 H 0.10 0.54 8.14 -51.93 -0.42 0.12 16 27 H 0.11 1.23 8.14 -51.92 -0.42 0.81 16 28 H 0.13 0.52 8.14 -51.93 -0.42 0.10 16 29 H 0.14 1.32 7.57 -51.93 -0.39 0.93 16 30 H 0.18 0.58 8.14 -51.93 -0.42 0.15 16 31 H 0.33 4.87 8.90 45.56 0.41 5.27 16 32 H 0.33 4.83 8.90 45.56 0.41 5.24 16 33 H 0.12 1.35 8.14 -51.93 -0.42 0.93 16 34 H 0.13 1.21 7.99 -51.93 -0.41 0.79 16 LS Contribution 332.96 15.07 5.02 5.02 Total: -1.00 -46.19 332.96 -5.96 -52.15 By element: Atomic # 1 Polarization: 23.95 SS G_CDS: -3.75 Total: 20.20 kcal Atomic # 6 Polarization: 35.79 SS G_CDS: -1.59 Total: 34.20 kcal Atomic # 7 Polarization: -15.64 SS G_CDS: -0.82 Total: -16.46 kcal Atomic # 8 Polarization: -90.01 SS G_CDS: -2.53 Total: -92.54 kcal Atomic # 35 Polarization: -0.28 SS G_CDS: -2.29 Total: -2.57 kcal Total LS contribution 5.02 Total: 5.02 kcal Total: -46.19 -5.96 -52.15 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. REAL300009356168.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 -0.096 kcal (2) G-P(sol) polarization free energy of solvation -46.187 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -46.283 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.961 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.148 kcal (6) G-S(sol) free energy of system = (1) + (5) -52.244 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.37 seconds