Wall clock time and date at job start Thu Jan 16 2020 23:42:17 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= 0 * 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 1.21926 * 1 3 3 O 1.21915 * 120.00090 * 2 1 4 4 C 1.50694 * 119.99935 * 179.97438 * 2 1 3 5 5 N 1.46902 * 109.47330 * 19.04588 * 4 2 1 6 6 H 1.00906 * 109.47293 * 306.13033 * 5 4 2 7 7 H 1.00899 * 109.47404 * 186.13148 * 5 4 2 8 8 C 1.46900 * 109.47112 * 66.12940 * 5 4 2 9 9 C 1.50704 * 109.47038 * 179.17107 * 8 5 4 10 10 C 1.37956 * 120.05680 * 99.49410 * 9 8 5 11 11 C 1.38387 * 120.11768 * 180.29974 * 10 9 8 12 12 C 1.38344 * 120.24659 * 359.43885 * 11 10 9 13 13 C 1.38003 * 120.12188 * 0.56023 * 12 11 10 14 14 C 1.39365 * 119.87151 * 359.71972 * 13 12 11 15 Xx 1.57005 * 120.11935 * 180.02562 * 14 13 12 16 15 O 1.41999 * 120.00194 * 188.26339 * 15 14 13 17 16 O 1.42002 * 119.99917 * 8.26650 * 15 14 13 18 17 C 1.50704 * 109.47359 * 259.04837 * 4 2 1 19 18 C 1.38234 * 119.99301 * 79.72417 * 18 4 2 20 19 C 1.38218 * 120.01169 * 179.73271 * 19 18 4 21 20 C 1.38332 * 119.98703 * 0.54167 * 20 19 18 22 21 Br 1.89094 * 120.00922 * 179.70722 * 21 20 19 23 22 C 1.38319 * 119.97995 * 359.73406 * 21 20 19 24 23 C 1.38218 * 119.99169 * 359.97438 * 23 21 20 25 24 H 1.09004 * 109.47538 * 139.04620 * 4 2 1 26 25 H 1.09005 * 109.46958 * 59.17301 * 8 5 4 27 26 H 1.08999 * 109.47241 * 299.17618 * 8 5 4 28 27 H 1.07994 * 119.93894 * 0.02562 * 10 9 8 29 28 H 1.08005 * 119.87748 * 179.69924 * 11 10 9 30 29 H 1.08009 * 119.94326 * 180.27840 * 12 11 10 31 30 H 1.07996 * 120.06324 * 179.70235 * 13 12 11 32 31 H 0.96702 * 113.99703 * 185.04275 * 16 15 14 33 32 H 0.96697 * 114.00381 * 180.02562 * 17 15 14 34 33 H 1.07998 * 119.99292 * 359.97438 * 19 18 4 35 34 H 1.07998 * 120.00434 * 180.25246 * 20 19 18 36 35 H 1.07997 * 120.00887 * 179.97438 * 23 21 20 37 36 H 1.07998 * 119.99858 * 179.97438 * 24 23 21 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 1.8289 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 7 1.0838 -2.3840 -0.4509 6 1 0.2456 -2.3865 0.1109 7 1 1.5555 -3.2707 -0.3550 8 6 0.7283 -2.1682 -1.8598 9 6 -0.1672 -3.2859 -2.3288 10 6 -1.5326 -3.0982 -2.3892 11 6 -2.3567 -4.1258 -2.8137 12 6 -1.8160 -5.3421 -3.1907 13 6 -0.4516 -5.5409 -3.1342 14 6 0.3825 -4.5114 -2.7019 15 8 2.7665 -3.7499 -2.0329 16 8 2.5098 -5.9107 -3.1792 17 6 2.4577 -1.6046 1.3957 18 6 1.5895 -2.1389 2.3292 19 6 2.0353 -2.4189 3.6072 20 6 3.3476 -2.1539 3.9553 21 35 3.9560 -2.5290 5.7059 22 6 4.2145 -1.6139 3.0225 23 6 3.7694 -1.3398 1.7429 24 1 2.8266 -1.2320 -0.6730 25 1 1.6349 -2.1508 -2.4647 26 1 0.2057 -1.2170 -1.9611 27 1 -1.9595 -2.1492 -2.1005 28 1 -3.4255 -3.9762 -2.8550 29 1 -2.4634 -6.1393 -3.5255 30 1 -0.0309 -6.4924 -3.4241 31 1 3.7125 -3.9358 -2.1076 32 1 3.4716 -5.9566 -3.0914 33 1 0.5637 -2.3413 2.0588 34 1 1.3579 -2.8402 4.3353 35 1 5.2390 -1.4064 3.2938 36 1 4.4460 -0.9179 1.0146 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=0 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 REAL300018282425.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:42:17 Heat of formation + Delta-G solvation = 123.571040 kcal Electronic energy + Delta-G solvation = -24969.114665 eV Core-core repulsion = 21010.734610 eV Total energy + Delta-G solvation = -3958.380055 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 352.037 amu Computer time = 1.50 seconds Orbital eigenvalues (eV) -42.78202 -41.27825 -39.82288 -38.40677 -34.80728 -34.53386 -33.55075 -33.35558 -32.89807 -32.71063 -32.30723 -31.07212 -28.25535 -27.26785 -24.61084 -24.15065 -23.56402 -22.83967 -21.12208 -19.61903 -19.39248 -18.17513 -17.78298 -17.43289 -17.16897 -16.63343 -16.53663 -16.33959 -16.07897 -15.53653 -15.43690 -15.33840 -15.16609 -14.96657 -14.72246 -14.62434 -14.35611 -14.30119 -13.82044 -13.58302 -13.36625 -12.56113 -12.42645 -11.99687 -11.76212 -11.43778 -11.37691 -11.32244 -11.31796 -10.36337 -10.24232 -10.13414 -9.86481 -9.70360 -9.25540 -6.75406 -3.60079 -1.34219 -1.06253 -0.27771 0.09324 0.54130 0.77892 1.37112 1.92755 2.28601 2.30105 2.60040 2.72923 2.78855 2.93715 3.00399 3.01894 3.19923 3.29580 3.45723 3.63005 3.67599 3.79392 3.82326 3.95226 3.99957 4.01654 4.08403 4.14968 4.18714 4.24267 4.33183 4.41897 4.42788 4.71501 4.88815 5.01692 5.14258 5.52482 6.04584 6.35686 8.26446 8.53943 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.669 6.669 2 C 0.500 3.500 3 O -0.627 6.627 4 C -0.001 4.001 5 N -0.472 5.472 6 H 0.416 0.584 7 H 0.420 0.580 8 C 0.049 3.951 9 C -0.128 4.128 10 C -0.050 4.050 11 C -0.105 4.105 12 C -0.050 4.050 13 C -0.112 4.112 14 C 0.322 3.678 15 O -0.724 6.724 16 O -0.607 6.607 17 C -0.081 4.081 18 C -0.116 4.116 19 C -0.082 4.082 20 C -0.083 4.083 21 Br -0.040 7.040 22 C -0.082 4.082 23 C -0.079 4.079 24 H 0.141 0.859 25 H 0.159 0.841 26 H 0.153 0.847 27 H 0.183 0.817 28 H 0.168 0.832 29 H 0.174 0.826 30 H 0.180 0.820 31 H 0.344 0.656 32 H 0.349 0.651 33 H 0.128 0.872 34 H 0.140 0.860 35 H 0.141 0.859 36 H 0.141 0.859 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.572 -12.597 -5.068 15.085 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 -0.584 6.584 2 C 0.329 3.671 3 O -0.535 6.535 4 C -0.107 4.107 5 N 0.032 4.968 6 H 0.249 0.751 7 H 0.256 0.744 8 C -0.073 4.073 9 C -0.129 4.129 10 C -0.068 4.068 11 C -0.122 4.122 12 C -0.068 4.068 13 C -0.130 4.130 14 C 0.310 3.690 15 O -0.556 6.556 16 O -0.437 6.437 17 C -0.082 4.082 18 C -0.135 4.135 19 C -0.102 4.102 20 C -0.163 4.163 21 Br 0.045 6.955 22 C -0.102 4.102 23 C -0.098 4.098 24 H 0.159 0.841 25 H 0.176 0.824 26 H 0.170 0.830 27 H 0.200 0.800 28 H 0.185 0.815 29 H 0.192 0.808 30 H 0.197 0.803 31 H 0.182 0.818 32 H 0.186 0.814 33 H 0.146 0.854 34 H 0.158 0.842 35 H 0.159 0.841 36 H 0.159 0.841 Dipole moment (debyes) X Y Z Total from point charges -7.839 -11.903 -4.598 14.975 hybrid contribution 2.211 -0.856 -0.157 2.376 sum -5.628 -12.758 -4.755 14.733 Atomic orbital electron populations 1.90804 1.15912 1.88472 1.63251 1.17859 0.86449 0.84545 0.78275 1.90899 1.73241 1.30313 1.59086 1.24160 0.97934 0.92928 0.95647 1.44071 1.18951 1.18688 1.15070 0.75060 0.74430 1.22495 1.04320 0.99407 0.81084 1.20367 0.93231 0.92612 1.06667 1.21759 0.86939 1.01934 0.96123 1.21922 1.02869 0.91934 0.95482 1.21644 0.89532 0.99100 0.96515 1.21898 0.89790 1.01692 0.99596 1.29004 0.44300 0.92728 1.02942 1.93093 1.24971 1.50717 1.86804 1.93436 1.25417 1.40585 1.84247 1.19422 0.94782 1.00476 0.93551 1.20865 0.98849 1.00448 0.93384 1.21062 0.94058 0.98599 0.96441 1.21959 0.96494 1.05062 0.92786 1.96813 1.89090 1.93871 1.15677 1.21202 1.00089 0.96726 0.92183 1.21009 0.94575 0.97551 0.96688 0.84087 0.82363 0.82955 0.80038 0.81468 0.80845 0.80295 0.81835 0.81396 0.85399 0.84232 0.84087 0.84086 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 29. 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 -6.22 15.80 -20.23 -0.32 -6.54 16 2 C 0.50 4.09 6.46 36.00 0.23 4.32 16 3 O -0.63 -9.07 18.00 -20.22 -0.36 -9.43 16 4 C 0.00 0.00 2.51 -70.02 -0.18 -0.18 16 5 N -0.47 2.47 1.06 -110.45 -0.12 2.36 16 6 H 0.42 -2.78 6.53 -39.29 -0.26 -3.04 16 7 H 0.42 -2.77 6.59 -39.29 -0.26 -3.03 16 8 C 0.05 -0.26 4.29 -4.97 -0.02 -0.28 16 9 C -0.13 0.93 5.38 -104.29 -0.56 0.37 16 10 C -0.05 0.45 9.66 -39.63 -0.38 0.07 16 11 C -0.10 1.07 10.04 -39.49 -0.40 0.68 16 12 C -0.05 0.50 10.03 -39.63 -0.40 0.10 16 13 C -0.11 0.84 9.76 -39.25 -0.38 0.46 16 14 C 0.32 -1.81 9.74 -38.73 -0.38 -2.19 16 15 O -0.72 1.33 12.17 -57.73 -0.70 0.63 16 16 O -0.61 -0.78 17.28 -57.73 -1.00 -1.78 16 17 C -0.08 -0.05 4.82 -104.62 -0.50 -0.55 16 18 C -0.12 0.07 9.30 -39.59 -0.37 -0.30 16 19 C -0.08 -0.01 9.79 -39.55 -0.39 -0.40 16 20 C -0.08 -0.10 6.22 -39.52 -0.25 -0.35 16 21 Br -0.04 -0.05 33.70 -68.01 -2.29 -2.35 16 22 C -0.08 -0.08 9.79 -39.56 -0.39 -0.47 16 23 C -0.08 -0.08 9.67 -39.58 -0.38 -0.46 16 24 H 0.14 -0.06 7.92 -51.93 -0.41 -0.47 16 25 H 0.16 -0.64 6.03 -51.93 -0.31 -0.95 16 26 H 0.15 -0.57 6.33 -51.93 -0.33 -0.90 16 27 H 0.18 -1.81 8.04 -52.49 -0.42 -2.23 16 28 H 0.17 -2.04 8.06 -52.48 -0.42 -2.46 16 29 H 0.17 -2.14 8.06 -52.48 -0.42 -2.56 16 30 H 0.18 -1.28 7.80 -52.49 -0.41 -1.69 16 31 H 0.34 -0.74 8.91 45.56 0.41 -0.33 16 32 H 0.35 -0.29 8.91 45.56 0.41 0.11 16 33 H 0.13 -0.44 6.78 -52.49 -0.36 -0.80 16 34 H 0.14 -0.22 8.06 -52.49 -0.42 -0.64 16 35 H 0.14 -0.06 8.06 -52.49 -0.42 -0.48 16 36 H 0.14 0.00 8.04 -52.49 -0.42 -0.43 16 LS Contribution 329.59 15.07 4.97 4.97 Total: 0.00 -22.58 329.59 -8.62 -31.20 By element: Atomic # 1 Polarization: -15.84 SS G_CDS: -4.06 Total: -19.90 kcal Atomic # 6 Polarization: 5.58 SS G_CDS: -4.74 Total: 0.84 kcal Atomic # 7 Polarization: 2.47 SS G_CDS: -0.12 Total: 2.36 kcal Atomic # 8 Polarization: -14.74 SS G_CDS: -2.38 Total: -17.12 kcal Atomic # 35 Polarization: -0.05 SS G_CDS: -2.29 Total: -2.35 kcal Total LS contribution 4.97 Total: 4.97 kcal Total: -22.58 -8.62 -31.20 kcal The number of atoms in the molecule is 36 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. REAL300018282425.mol2 37 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 154.776 kcal (2) G-P(sol) polarization free energy of solvation -22.583 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 132.192 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.621 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -31.205 kcal (6) G-S(sol) free energy of system = (1) + (5) 123.571 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.50 seconds