Wall clock time and date at job start Mon Jan 13 2020 21:42:51 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 1.22264 * 1 3 3 O 1.22261 * 119.99415 * 2 1 4 4 C 1.47783 * 120.00554 * 179.97438 * 2 1 3 5 5 C 1.39665 * 120.00861 * 179.97438 * 4 2 1 6 6 C 1.37818 * 120.01531 * 179.74736 * 5 4 2 7 7 C 1.39545 * 120.02000 * 0.54838 * 6 5 4 8 8 C 1.48043 * 119.98636 * 179.72164 * 7 6 5 9 9 O 1.21529 * 119.99627 * 131.43855 * 8 7 6 10 10 N 1.34773 * 120.00632 * 311.43742 * 8 7 6 11 11 C 1.46922 * 120.62692 * 355.08100 * 10 8 7 12 12 C 1.53196 * 108.77462 * 233.58360 * 11 10 8 13 13 C 1.53039 * 109.31238 * 305.36583 * 12 11 10 14 Xx 1.56998 * 109.45786 * 181.38374 * 13 12 11 15 14 O 1.41999 * 120.00185 * 29.93111 * 14 13 12 16 15 O 1.42000 * 119.99962 * 209.93183 * 14 13 12 17 16 C 1.53038 * 109.53821 * 61.36564 * 13 12 11 18 17 C 1.46926 * 120.63154 * 175.05474 * 10 8 7 19 18 C 1.39649 * 120.01904 * 359.45308 * 7 6 5 20 19 Br 1.89101 * 120.01100 * 180.25336 * 19 7 6 21 20 C 1.37953 * 119.98203 * 0.26771 * 19 7 6 22 21 H 1.07997 * 119.99179 * 0.02562 * 5 4 2 23 22 H 1.07994 * 119.99017 * 180.27010 * 6 5 4 24 23 H 1.08998 * 109.58809 * 353.36906 * 11 10 8 25 24 H 1.09001 * 109.59169 * 113.80162 * 11 10 8 26 25 H 1.09001 * 109.49511 * 65.31998 * 12 11 10 27 26 H 1.09004 * 109.49778 * 185.41065 * 12 11 10 28 27 H 1.08996 * 109.44875 * 301.35025 * 13 12 11 29 28 H 0.96700 * 113.99955 * 179.97438 * 15 14 13 30 29 H 0.96706 * 114.00566 * 180.02562 * 16 14 13 31 30 H 1.08995 * 109.49705 * 178.68393 * 17 13 12 32 31 H 1.09001 * 109.52708 * 58.60170 * 17 13 12 33 32 H 1.09004 * 109.58523 * 246.20179 * 18 10 8 34 33 H 1.09001 * 109.58779 * 6.48481 * 18 10 8 35 34 H 1.07995 * 120.01036 * 179.97438 * 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 1.9617 -1.2798 0.0006 5 6 3.3583 -1.2798 0.0000 6 6 4.0477 -2.4732 0.0058 7 6 3.3507 -3.6821 0.0007 8 6 4.0920 -4.9636 0.0007 9 8 3.7903 -5.8400 0.7867 10 7 5.1012 -5.1584 -0.8710 11 6 5.4081 -4.1532 -1.8976 12 6 5.4168 -4.8358 -3.2690 13 6 6.3861 -6.0198 -3.2390 14 8 6.1939 -5.9255 -5.8206 15 8 6.6892 -8.0910 -4.7650 16 6 5.9188 -7.0374 -2.1958 17 6 5.9159 -6.3797 -0.8122 18 6 1.9542 -3.6834 0.0012 19 35 1.0099 -5.3218 0.0014 20 6 1.2637 -2.4891 0.0012 21 1 3.8982 -0.3445 -0.0004 22 1 5.1276 -2.4728 0.0098 23 1 4.6480 -3.3722 -1.8830 24 1 6.3873 -3.7167 -1.7006 25 1 4.4140 -5.1925 -3.5042 26 1 5.7371 -4.1225 -4.0285 27 1 7.3837 -5.6656 -2.9794 28 1 6.2380 -6.4314 -6.6435 29 1 6.6927 -8.4190 -5.6747 30 1 6.5965 -7.8911 -2.1914 31 1 4.9114 -7.3739 -2.4408 32 1 6.9365 -6.1248 -0.5266 33 1 5.4922 -7.0667 -0.0796 34 1 0.1837 -2.4896 0.0012 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 REAL300009850672.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 21:42:51 Heat of formation + Delta-G solvation = -48.096505 kcal Electronic energy + Delta-G solvation = -23893.578230 eV Core-core repulsion = 19879.179940 eV Total energy + Delta-G solvation = -4014.398290 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 = 2.01 seconds Orbital eigenvalues (eV) -41.09737 -38.95984 -37.92869 -36.70156 -33.64939 -32.73742 -32.38706 -32.00484 -31.61101 -31.05448 -30.67450 -29.03129 -26.10420 -24.43494 -23.71651 -22.15362 -21.59718 -19.93203 -18.81499 -17.90435 -16.85264 -16.05447 -15.63662 -15.32208 -15.12551 -14.90734 -14.61839 -14.38698 -14.06821 -13.80753 -13.70800 -13.62911 -13.46779 -13.33983 -13.10567 -12.83081 -12.50753 -12.39401 -12.14239 -11.90532 -11.77278 -10.89693 -10.58897 -10.50087 -9.90349 -9.78709 -9.70104 -9.52121 -8.70236 -8.62384 -8.49010 -8.00395 -7.85583 -7.67690 -5.07530 -1.51877 0.84280 1.39402 1.73347 2.10546 2.42100 3.30783 3.36980 3.62830 3.67304 3.72533 3.89160 4.19908 4.30083 4.52937 4.77150 4.80938 4.86213 4.94925 5.04619 5.28558 5.29353 5.35424 5.42953 5.65109 5.71256 5.72096 5.80780 6.00728 6.27259 6.47583 6.60369 6.91506 7.03463 7.62853 7.75119 7.92691 10.11602 10.50733 Molecular weight = 343.03amu Principal moments of inertia in cm(-1) A = 0.012906 B = 0.004540 C = 0.003889 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2169.027334 B = 6165.976643 C = 7197.200543 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.674 6.674 2 C 0.519 3.481 3 O -0.676 6.676 4 C -0.097 4.097 5 C -0.075 4.075 6 C -0.105 4.105 7 C -0.130 4.130 8 C 0.574 3.426 9 O -0.496 6.496 10 N -0.625 5.625 11 C 0.119 3.881 12 C -0.184 4.184 13 C 0.387 3.613 14 O -0.728 6.728 15 O -0.739 6.739 16 C -0.182 4.182 17 C 0.132 3.868 18 C -0.057 4.057 19 Br -0.044 7.044 20 C -0.058 4.058 21 H 0.144 0.856 22 H 0.132 0.868 23 H 0.133 0.867 24 H 0.095 0.905 25 H 0.112 0.888 26 H 0.129 0.871 27 H 0.146 0.854 28 H 0.323 0.677 29 H 0.322 0.678 30 H 0.125 0.875 31 H 0.111 0.889 32 H 0.091 0.909 33 H 0.131 0.869 34 H 0.147 0.853 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.948 -13.778 0.015 18.237 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 -0.589 6.589 2 C 0.353 3.647 3 O -0.591 6.591 4 C -0.101 4.101 5 C -0.094 4.094 6 C -0.125 4.125 7 C -0.136 4.136 8 C 0.363 3.637 9 O -0.368 6.368 10 N -0.360 5.360 11 C -0.004 4.004 12 C -0.221 4.221 13 C 0.362 3.638 14 O -0.558 6.558 15 O -0.569 6.569 16 C -0.220 4.220 17 C 0.009 3.991 18 C -0.138 4.138 19 Br 0.042 6.958 20 C -0.078 4.078 21 H 0.161 0.839 22 H 0.149 0.851 23 H 0.151 0.849 24 H 0.113 0.887 25 H 0.130 0.870 26 H 0.147 0.853 27 H 0.163 0.837 28 H 0.157 0.843 29 H 0.155 0.845 30 H 0.144 0.856 31 H 0.129 0.871 32 H 0.109 0.891 33 H 0.149 0.851 34 H 0.164 0.836 Dipole moment (debyes) X Y Z Total from point charges 11.137 -13.850 1.900 17.874 hybrid contribution 0.496 -0.796 -1.892 2.112 sum 11.632 -14.646 0.008 18.704 Atomic orbital electron populations 1.90767 1.16992 1.89909 1.61233 1.16689 0.86091 0.84387 0.77558 1.90753 1.73857 1.32927 1.61590 1.23308 0.94895 0.99593 0.92311 1.21599 0.94388 0.97863 0.95514 1.21175 0.99418 0.90931 1.00930 1.19400 0.92270 0.92996 1.08900 1.18436 0.78230 0.87094 0.79961 1.90832 1.64148 1.43579 1.38280 1.48376 1.33674 1.20499 1.33475 1.22342 1.05371 0.91259 0.81466 1.23268 1.02929 0.96736 0.99208 1.31684 1.02090 0.84876 0.45109 1.93466 1.97289 1.36607 1.28422 1.93462 1.97758 1.42280 1.23360 1.23230 1.07705 1.00848 0.90167 1.21871 0.96834 0.87358 0.93004 1.21751 0.92655 0.92579 1.06783 1.96694 1.74907 1.26638 1.97573 1.21528 1.01560 0.89350 0.95404 0.83874 0.85066 0.84893 0.88661 0.86965 0.85326 0.83659 0.84317 0.84476 0.85646 0.87087 0.89111 0.85094 0.83574 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 39. 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 -22.27 17.23 -20.51 -0.35 -22.62 16 2 C 0.52 15.58 8.01 34.63 0.28 15.86 16 3 O -0.68 -21.90 17.23 -20.51 -0.35 -22.26 16 4 C -0.10 -2.22 5.87 -104.94 -0.62 -2.84 16 5 C -0.08 -1.35 9.58 -39.20 -0.38 -1.72 16 6 C -0.11 -1.40 7.51 -39.25 -0.29 -1.69 16 7 C -0.13 -1.88 4.85 -104.86 -0.51 -2.38 16 8 C 0.57 6.95 6.69 -12.24 -0.08 6.87 16 9 O -0.50 -7.29 14.89 5.34 0.08 -7.21 16 10 N -0.63 -4.67 2.97 -173.80 -0.52 -5.19 16 11 C 0.12 0.64 5.25 -3.71 -0.02 0.62 16 12 C -0.18 -1.19 5.29 -26.61 -0.14 -1.33 16 13 C 0.39 2.64 5.89 -26.69 -0.16 2.48 16 14 O -0.73 -12.39 16.88 -57.73 -0.97 -13.36 16 15 O -0.74 -12.39 16.88 -57.73 -0.97 -13.37 16 16 C -0.18 -1.06 5.29 -26.61 -0.14 -1.21 16 17 C 0.13 0.64 6.44 -3.71 -0.02 0.62 16 18 C -0.06 -0.98 6.24 -39.16 -0.24 -1.23 16 19 Br -0.04 -0.69 31.52 -68.01 -2.14 -2.83 16 20 C -0.06 -1.19 9.32 -39.16 -0.37 -1.56 16 21 H 0.14 2.54 7.63 -52.49 -0.40 2.14 16 22 H 0.13 1.17 7.30 -52.49 -0.38 0.78 16 23 H 0.13 0.95 5.09 -51.93 -0.26 0.69 16 24 H 0.10 0.19 8.14 -51.93 -0.42 -0.24 16 25 H 0.11 0.94 8.14 -51.93 -0.42 0.52 16 26 H 0.13 0.86 7.88 -51.93 -0.41 0.45 16 27 H 0.15 0.37 8.14 -51.93 -0.42 -0.05 16 28 H 0.32 5.02 8.90 45.56 0.41 5.42 16 29 H 0.32 4.95 8.90 45.56 0.41 5.35 16 30 H 0.13 0.72 7.88 -51.93 -0.41 0.32 16 31 H 0.11 0.87 8.14 -51.93 -0.42 0.44 16 32 H 0.09 0.16 8.14 -51.93 -0.42 -0.27 16 33 H 0.13 0.79 6.99 -51.93 -0.36 0.43 16 34 H 0.15 3.12 7.63 -52.49 -0.40 2.72 16 LS Contribution 312.78 15.07 4.71 4.71 Total: -1.00 -43.76 312.78 -7.15 -50.91 By element: Atomic # 1 Polarization: 22.65 SS G_CDS: -3.93 Total: 18.72 kcal Atomic # 6 Polarization: 15.18 SS G_CDS: -2.69 Total: 12.49 kcal Atomic # 7 Polarization: -4.67 SS G_CDS: -0.52 Total: -5.19 kcal Atomic # 8 Polarization: -76.24 SS G_CDS: -2.58 Total: -78.82 kcal Atomic # 35 Polarization: -0.69 SS G_CDS: -2.14 Total: -2.83 kcal Total LS contribution 4.71 Total: 4.71 kcal Total: -43.76 -7.15 -50.91 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. REAL300009850672.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 2.815 kcal (2) G-P(sol) polarization free energy of solvation -43.765 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -40.949 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.147 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.912 kcal (6) G-S(sol) free energy of system = (1) + (5) -48.097 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.01 seconds