Wall clock time and date at job start Fri Jan 17 2020 01:06:49 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 C 2 2 C 1.50703 * 1 3 3 C 1.38312 * 119.87816 * 2 1 4 4 Br 1.89101 * 119.88870 * 359.97438 * 3 2 1 5 5 C 1.38081 * 120.22425 * 179.97438 * 3 2 1 6 6 C 1.39702 * 119.97615 * 0.02562 * 5 3 2 7 7 C 1.47558 * 120.11679 * 179.97438 * 6 5 3 8 8 O 1.22290 * 120.00123 * 359.97438 * 7 6 5 9 9 O 1.22296 * 120.00104 * 180.02562 * 7 6 5 10 10 C 1.39640 * 119.76230 * 359.97438 * 6 5 3 11 11 C 1.38611 * 119.77994 * 0.02562 * 10 6 5 12 12 N 1.39718 * 119.98869 * 180.02562 * 11 10 6 13 13 C 1.46499 * 120.00392 * 359.97438 * 12 11 10 14 14 C 1.50697 * 109.47185 * 180.02562 * 13 12 11 15 15 C 1.37955 * 120.05808 * 254.68589 * 14 13 12 16 16 C 1.38397 * 120.11717 * 179.72305 * 15 14 13 17 17 C 1.38349 * 120.24508 * 0.55305 * 16 15 14 18 18 C 1.37997 * 120.11985 * 359.72260 * 17 16 15 19 19 C 1.39365 * 119.87938 * 0.02562 * 18 17 16 20 Xx 1.56995 * 120.12079 * 180.02562 * 19 18 17 21 20 O 1.42003 * 120.00228 * 226.59966 * 20 19 18 22 21 O 1.42002 * 120.00028 * 46.60537 * 20 19 18 23 22 H 1.09001 * 109.46912 * 269.99993 * 1 2 3 24 23 H 1.08992 * 109.47381 * 29.99952 * 1 2 3 25 24 H 1.09001 * 109.47261 * 150.00545 * 1 2 3 26 25 H 1.07991 * 120.01115 * 180.29448 * 5 3 2 27 26 H 1.08006 * 120.10746 * 179.97438 * 10 6 5 28 27 H 0.97001 * 119.99376 * 180.02562 * 12 11 10 29 28 H 1.09002 * 109.46704 * 300.00564 * 13 12 11 30 29 H 1.09002 * 109.46838 * 59.99838 * 13 12 11 31 30 H 1.08004 * 119.94044 * 359.97438 * 15 14 13 32 31 H 1.07997 * 119.87512 * 180.27856 * 16 15 14 33 32 H 1.07994 * 119.93783 * 179.74718 * 17 16 15 34 33 H 1.07995 * 120.05725 * 179.97438 * 18 17 16 35 34 H 0.96703 * 113.99443 * 5.57288 * 21 20 19 36 35 H 0.96697 * 113.99859 * 0.02562 * 22 20 19 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5070 0.0000 0.0000 3 6 2.1960 1.1993 0.0000 4 35 1.2439 2.8331 -0.0007 5 6 3.5768 1.2076 0.0005 6 6 4.2821 0.0017 0.0005 7 6 5.7577 0.0070 0.0005 8 8 6.3654 1.0682 0.0001 9 8 6.3730 -1.0499 0.0001 10 6 3.5857 -1.2086 0.0005 11 6 2.1996 -1.2054 0.0000 12 7 1.4984 -2.4138 0.0005 13 6 2.2281 -3.6842 0.0011 14 6 1.2462 -4.8274 0.0010 15 6 1.0348 -5.5568 1.1527 16 6 0.1292 -6.6034 1.1555 17 6 -0.5603 -6.9313 0.0018 18 6 -0.3524 -6.2120 -1.1574 19 6 0.5545 -5.1538 -1.1646 20 8 2.1187 -4.0367 -2.9013 21 8 -0.3112 -3.8816 -3.2484 22 1 -0.3633 0.0000 1.0277 23 1 -0.3634 0.8899 -0.5138 24 1 -0.3634 -0.8900 -0.5137 25 1 4.1113 2.1460 0.0053 26 1 4.1254 -2.1442 0.0001 27 1 0.5284 -2.4116 -0.0002 28 1 2.8546 -3.7436 -0.8888 29 1 2.8546 -3.7429 0.8911 30 1 1.5740 -5.3081 2.0549 31 1 -0.0366 -7.1689 2.0605 32 1 -1.2628 -7.7515 0.0085 33 1 -0.8909 -6.4691 -2.0575 34 1 2.8049 -4.4548 -2.3631 35 1 -1.1712 -4.1297 -2.8824 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300018562202.mol2 36 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 01:06:49 Heat of formation + Delta-G solvation = 64.598175 kcal Electronic energy + Delta-G solvation = -24259.926474 eV Core-core repulsion = 20312.644903 eV Total energy + Delta-G solvation = -3947.281571 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 351.029 amu Computer time = 3.56 seconds Orbital eigenvalues (eV) -40.12332 -39.43910 -37.16767 -35.84635 -32.79068 -32.67215 -32.33926 -31.75980 -31.47496 -30.92805 -30.40956 -28.43055 -26.93793 -25.98999 -22.87954 -22.27509 -21.76250 -20.90722 -19.05054 -17.27206 -16.37717 -16.20097 -16.02857 -15.25564 -15.18505 -14.63918 -14.37159 -14.23920 -14.05152 -13.76761 -13.62616 -13.35445 -13.25724 -13.19324 -13.15696 -12.93199 -12.59339 -12.22125 -11.84508 -11.72702 -11.37757 -10.95729 -10.91908 -9.98041 -9.88684 -9.76206 -9.68813 -9.61973 -9.43976 -8.64843 -8.27873 -7.87753 -7.73078 -7.55767 -7.07215 -5.39373 -1.45421 0.48437 0.66140 1.38040 1.68791 1.78431 2.87213 3.33395 3.80754 3.96063 4.15971 4.39681 4.59638 4.65330 4.83560 4.86792 5.01443 5.12857 5.22234 5.27382 5.41573 5.53535 5.56780 5.65256 5.74982 5.77095 5.84209 5.86135 5.87285 5.88467 6.05281 6.20547 6.37940 6.53608 6.73387 7.02565 7.21308 7.39029 7.55530 7.83027 10.23785 10.64213 Molecular weight = 351.03amu Principal moments of inertia in cm(-1) A = 0.011253 B = 0.003919 C = 0.003295 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2487.605717 B = 7142.928978 C = 8494.930760 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.119 4.119 2 C -0.106 4.106 3 C -0.074 4.074 4 Br -0.054 7.054 5 C -0.057 4.057 6 C -0.095 4.095 7 C 0.523 3.477 8 O -0.676 6.676 9 O -0.677 6.677 10 C -0.111 4.111 11 C 0.199 3.801 12 N -0.642 5.642 13 C 0.146 3.854 14 C -0.118 4.118 15 C -0.070 4.070 16 C -0.130 4.130 17 C -0.083 4.083 18 C -0.128 4.128 19 C 0.174 3.826 20 O -0.589 6.589 21 O -0.627 6.627 22 H 0.075 0.925 23 H 0.081 0.919 24 H 0.066 0.934 25 H 0.144 0.856 26 H 0.143 0.857 27 H 0.406 0.594 28 H 0.108 0.892 29 H 0.096 0.904 30 H 0.151 0.849 31 H 0.142 0.858 32 H 0.147 0.853 33 H 0.152 0.848 34 H 0.305 0.695 35 H 0.298 0.702 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -19.260 -8.855 8.991 23.026 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 C -0.175 4.175 2 C -0.111 4.111 3 C -0.154 4.154 4 Br 0.032 6.968 5 C -0.078 4.078 6 C -0.100 4.100 7 C 0.357 3.643 8 O -0.591 6.591 9 O -0.593 6.593 10 C -0.132 4.132 11 C 0.092 3.908 12 N -0.287 5.287 13 C 0.022 3.978 14 C -0.119 4.119 15 C -0.089 4.089 16 C -0.148 4.148 17 C -0.101 4.101 18 C -0.146 4.146 19 C 0.152 3.848 20 O -0.404 6.404 21 O -0.439 6.439 22 H 0.094 0.906 23 H 0.100 0.900 24 H 0.084 0.916 25 H 0.162 0.838 26 H 0.160 0.840 27 H 0.243 0.757 28 H 0.125 0.875 29 H 0.114 0.886 30 H 0.168 0.832 31 H 0.160 0.840 32 H 0.164 0.836 33 H 0.169 0.831 34 H 0.138 0.862 35 H 0.128 0.872 Dipole moment (debyes) X Y Z Total from point charges -18.916 -7.835 7.930 21.957 hybrid contribution -0.605 -0.563 -0.099 0.832 sum -19.522 -8.398 7.831 22.648 Atomic orbital electron populations 1.20876 0.90435 1.03700 1.02513 1.19277 0.96106 0.90261 1.05461 1.21425 0.94491 0.90244 1.09214 1.96582 1.75101 1.27465 1.97693 1.21600 0.90639 1.00456 0.95089 1.22934 1.02546 0.90740 0.93743 1.16579 0.83483 0.86850 0.77386 1.90759 1.69774 1.37133 1.61480 1.90747 1.69303 1.37592 1.61643 1.21338 0.90296 1.00544 1.00998 1.17638 0.91538 0.84632 0.96965 1.45123 1.09031 1.02757 1.71775 1.20890 0.92763 0.79446 1.04653 1.20155 1.01021 1.00449 0.90301 1.21235 0.97639 0.94285 0.95744 1.21441 0.96457 0.97681 0.99179 1.21308 0.99399 0.98862 0.90569 1.21548 0.98749 0.94199 1.00114 1.30711 0.93802 0.86290 0.73973 1.94256 1.27586 1.78162 1.40387 1.94250 1.22080 1.81532 1.46017 0.90597 0.90033 0.91556 0.83787 0.83964 0.75652 0.87493 0.88626 0.83156 0.84047 0.83552 0.83059 0.86191 0.87201 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 72. 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 C -0.12 -1.48 9.10 36.01 0.33 -1.16 16 2 C -0.11 -1.74 5.91 -104.30 -0.62 -2.35 16 3 C -0.07 -1.33 6.21 -39.61 -0.25 -1.58 16 4 Br -0.05 -0.80 31.75 -68.01 -2.16 -2.96 16 5 C -0.06 -1.24 9.33 -39.09 -0.36 -1.61 16 6 C -0.10 -2.36 5.87 -105.03 -0.62 -2.98 16 7 C 0.52 16.50 8.01 34.53 0.28 16.77 16 8 O -0.68 -23.14 17.24 -20.53 -0.35 -23.49 16 9 O -0.68 -22.89 17.24 -20.54 -0.35 -23.25 16 10 C -0.11 -2.31 8.86 -38.92 -0.34 -2.65 16 11 C 0.20 3.39 6.63 -83.84 -0.56 2.83 16 12 N -0.64 -8.61 5.62 -59.85 -0.34 -8.95 16 13 C 0.15 1.75 4.72 -5.20 -0.02 1.72 16 14 C -0.12 -1.15 5.25 -104.29 -0.55 -1.70 16 15 C -0.07 -0.45 9.66 -39.63 -0.38 -0.84 16 16 C -0.13 -0.64 10.04 -39.48 -0.40 -1.04 16 17 C -0.08 -0.44 10.03 -39.63 -0.40 -0.84 16 18 C -0.13 -1.07 9.87 -39.25 -0.39 -1.46 16 19 C 0.17 2.07 8.94 -38.73 -0.35 1.72 16 20 O -0.59 -13.30 16.78 -57.73 -0.97 -14.27 16 21 O -0.63 -13.63 17.89 -57.73 -1.03 -14.66 16 22 H 0.08 0.79 8.14 -51.93 -0.42 0.37 16 23 H 0.08 1.02 6.62 -51.93 -0.34 0.67 16 24 H 0.07 0.78 6.53 -51.93 -0.34 0.44 16 25 H 0.14 3.22 7.64 -52.49 -0.40 2.82 16 26 H 0.14 2.93 6.31 -52.48 -0.33 2.60 16 27 H 0.41 4.78 6.44 -40.82 -0.26 4.51 16 28 H 0.11 1.56 4.72 -51.93 -0.25 1.32 16 29 H 0.10 0.97 7.75 -51.93 -0.40 0.56 16 30 H 0.15 0.67 8.00 -52.48 -0.42 0.25 16 31 H 0.14 0.33 8.06 -52.49 -0.42 -0.09 16 32 H 0.15 0.36 8.06 -52.49 -0.42 -0.06 16 33 H 0.15 1.16 8.06 -52.49 -0.42 0.73 16 34 H 0.31 5.59 6.79 45.56 0.31 5.90 16 35 H 0.30 4.86 8.83 45.56 0.40 5.27 16 LS Contribution 326.88 15.07 4.93 4.93 Total: -1.00 -43.88 326.88 -8.63 -52.51 By element: Atomic # 1 Polarization: 29.01 SS G_CDS: -3.73 Total: 25.29 kcal Atomic # 6 Polarization: 9.48 SS G_CDS: -4.62 Total: 4.85 kcal Atomic # 7 Polarization: -8.61 SS G_CDS: -0.34 Total: -8.95 kcal Atomic # 8 Polarization: -72.96 SS G_CDS: -2.71 Total: -75.67 kcal Atomic # 35 Polarization: -0.80 SS G_CDS: -2.16 Total: -2.96 kcal Total LS contribution 4.93 Total: 4.93 kcal Total: -43.88 -8.63 -52.51 kcal The number of atoms in the molecule is 35 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. REAL300018562202.mol2 36 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 117.105 kcal (2) G-P(sol) polarization free energy of solvation -43.880 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 73.225 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.627 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.507 kcal (6) G-S(sol) free energy of system = (1) + (5) 64.598 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.56 seconds