Wall clock time and date at job start Thu Jan 16 2020 23:42:16 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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=WATER 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 23:42:16 Heat of formation + Delta-G solvation = 103.515251 kcal Electronic energy + Delta-G solvation = -24969.984349 eV Core-core repulsion = 21010.734610 eV Total energy + Delta-G solvation = -3959.249739 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 = 1.11 seconds Orbital eigenvalues (eV) -42.70822 -40.96630 -39.87242 -38.80877 -35.33235 -34.62745 -33.20612 -33.17065 -32.60331 -32.32294 -32.20171 -31.07404 -28.11402 -27.20431 -24.13668 -24.08301 -23.29215 -22.71188 -21.25326 -19.68063 -19.18608 -17.94849 -17.66742 -17.05354 -16.99081 -16.61747 -16.46232 -16.06051 -15.96012 -15.73155 -15.66372 -15.26331 -15.09767 -14.70549 -14.63623 -14.43469 -14.42035 -13.88172 -13.78563 -13.38414 -12.82589 -12.56830 -12.45517 -12.08641 -11.40247 -11.33555 -11.22914 -10.83495 -10.79641 -10.71946 -10.55766 -10.43870 -10.25511 -10.18143 -9.63303 -6.61034 -3.09549 -0.85979 -0.50005 -0.32254 0.07918 0.47327 0.98806 1.94283 2.17522 2.30216 2.49397 2.67349 2.84827 3.07024 3.17426 3.24038 3.47208 3.50570 3.62630 3.67893 3.73170 3.77343 3.88692 3.97862 4.13141 4.17658 4.28425 4.38431 4.41510 4.45073 4.59872 4.73175 4.85257 4.86104 4.92361 4.98908 5.10773 5.15138 5.50987 6.36479 6.54767 7.61978 7.83375 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.684 6.684 2 C 0.491 3.509 3 O -0.699 6.699 4 C 0.037 3.963 5 N -0.458 5.458 6 H 0.429 0.571 7 H 0.433 0.567 8 C 0.052 3.948 9 C -0.122 4.122 10 C -0.036 4.036 11 C -0.082 4.082 12 C -0.026 4.026 13 C -0.116 4.116 14 C 0.332 3.668 15 O -0.733 6.733 16 O -0.726 6.726 17 C -0.095 4.095 18 C -0.112 4.112 19 C -0.087 4.087 20 C -0.094 4.094 21 Br -0.045 7.045 22 C -0.093 4.093 23 C -0.091 4.091 24 H 0.146 0.854 25 H 0.146 0.854 26 H 0.144 0.856 27 H 0.202 0.798 28 H 0.206 0.794 29 H 0.211 0.789 30 H 0.178 0.822 31 H 0.344 0.656 32 H 0.337 0.663 33 H 0.160 0.840 34 H 0.158 0.842 35 H 0.148 0.852 36 H 0.144 0.856 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.736 -13.364 -5.003 17.857 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 -0.601 6.601 2 C 0.325 3.675 3 O -0.613 6.613 4 C -0.070 4.070 5 N 0.044 4.956 6 H 0.265 0.735 7 H 0.271 0.729 8 C -0.070 4.070 9 C -0.123 4.123 10 C -0.054 4.054 11 C -0.099 4.099 12 C -0.043 4.043 13 C -0.133 4.133 14 C 0.324 3.676 15 O -0.566 6.566 16 O -0.557 6.557 17 C -0.096 4.096 18 C -0.131 4.131 19 C -0.106 4.106 20 C -0.173 4.173 21 Br 0.041 6.959 22 C -0.112 4.112 23 C -0.111 4.111 24 H 0.164 0.836 25 H 0.163 0.837 26 H 0.162 0.838 27 H 0.219 0.781 28 H 0.223 0.777 29 H 0.228 0.772 30 H 0.195 0.805 31 H 0.181 0.819 32 H 0.172 0.828 33 H 0.178 0.822 34 H 0.176 0.824 35 H 0.166 0.834 36 H 0.162 0.838 Dipole moment (debyes) X Y Z Total from point charges -12.081 -12.698 -4.530 18.102 hybrid contribution 3.013 -0.420 -0.124 3.045 sum -9.067 -13.118 -4.654 16.612 Atomic orbital electron populations 1.90749 1.16866 1.89727 1.62716 1.18310 0.86343 0.86174 0.76648 1.90860 1.74280 1.34627 1.61515 1.23018 0.97181 0.90391 0.96440 1.43821 1.18763 1.17672 1.15375 0.73543 0.72908 1.22382 1.04086 0.99873 0.80689 1.20313 0.93540 0.90812 1.07601 1.22120 0.84879 1.03211 0.95184 1.22416 1.04414 0.90622 0.92428 1.22166 0.87168 1.00346 0.94664 1.22257 0.90336 1.01192 0.99497 1.29011 0.35847 0.94838 1.07858 1.93015 1.25499 1.50003 1.88131 1.93402 1.24085 1.51442 1.86764 1.19504 0.95076 1.01318 0.93711 1.21223 1.00054 0.99098 0.92757 1.21349 0.93873 0.98289 0.97097 1.22127 0.97200 1.05397 0.92619 1.96801 1.89262 1.93887 1.15975 1.21337 1.00660 0.97014 0.92231 1.21186 0.95217 0.97707 0.96969 0.83608 0.83689 0.83765 0.78093 0.77717 0.77190 0.80505 0.81859 0.82822 0.82218 0.82391 0.83391 0.83796 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -12.64 15.80 19.04 0.30 -12.33 16 2 C 0.49 8.49 6.46 71.23 0.46 8.95 16 3 O -0.70 -21.86 18.00 19.07 0.34 -21.51 16 4 C 0.04 0.03 2.51 43.42 0.11 0.14 16 5 N -0.46 5.04 1.06 -503.36 -0.53 4.51 16 6 H 0.43 -6.59 6.53 -89.69 -0.59 -7.17 16 7 H 0.43 -5.84 6.59 -89.69 -0.59 -6.44 16 8 C 0.05 -0.56 4.29 85.56 0.37 -0.19 16 9 C -0.12 1.99 5.38 -19.65 -0.11 1.89 16 10 C -0.04 0.82 9.66 22.24 0.21 1.03 16 11 C -0.08 2.16 10.04 22.33 0.22 2.38 16 12 C -0.03 0.65 10.03 22.24 0.22 0.87 16 13 C -0.12 1.90 9.76 22.49 0.22 2.12 16 14 C 0.33 -3.78 9.74 22.82 0.22 -3.56 16 15 O -0.73 0.56 12.17 -127.47 -1.55 -0.99 16 16 O -0.73 -6.51 17.28 -127.47 -2.20 -8.71 16 17 C -0.09 -0.13 4.82 -19.86 -0.10 -0.22 16 18 C -0.11 0.25 9.30 22.26 0.21 0.46 16 19 C -0.09 0.05 9.79 22.29 0.22 0.27 16 20 C -0.09 -0.24 6.22 22.31 0.14 -0.11 16 21 Br -0.04 -0.13 33.70 -20.37 -0.69 -0.82 16 22 C -0.09 -0.26 9.79 22.28 0.22 -0.05 16 23 C -0.09 -0.29 9.67 22.27 0.22 -0.07 16 24 H 0.15 0.07 7.92 -2.38 -0.02 0.05 16 25 H 0.15 -1.01 6.03 -2.38 -0.01 -1.03 16 26 H 0.14 -1.16 6.33 -2.39 -0.02 -1.17 16 27 H 0.20 -4.99 8.04 -2.91 -0.02 -5.01 16 28 H 0.21 -6.56 8.06 -2.91 -0.02 -6.58 16 29 H 0.21 -6.46 8.06 -2.91 -0.02 -6.48 16 30 H 0.18 -2.48 7.80 -2.91 -0.02 -2.50 16 31 H 0.34 -0.03 8.91 -74.06 -0.66 -0.69 16 32 H 0.34 2.21 8.91 -74.06 -0.66 1.55 16 33 H 0.16 -1.53 6.78 -2.91 -0.02 -1.55 16 34 H 0.16 -0.75 8.06 -2.91 -0.02 -0.77 16 35 H 0.15 0.07 8.06 -2.91 -0.02 0.05 16 36 H 0.14 0.25 8.04 -2.91 -0.02 0.23 16 Total: 0.00 -59.26 329.59 -4.22 -63.48 By element: Atomic # 1 Polarization: -34.80 SS G_CDS: -2.73 Total: -37.53 kcal Atomic # 6 Polarization: 11.08 SS G_CDS: 2.84 Total: 13.91 kcal Atomic # 7 Polarization: 5.04 SS G_CDS: -0.53 Total: 4.51 kcal Atomic # 8 Polarization: -40.45 SS G_CDS: -3.11 Total: -43.56 kcal Atomic # 35 Polarization: -0.13 SS G_CDS: -0.69 Total: -0.82 kcal Total: -59.26 -4.22 -63.48 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 166.997 kcal (2) G-P(sol) polarization free energy of solvation -59.261 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 107.736 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.221 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -63.482 kcal (6) G-S(sol) free energy of system = (1) + (5) 103.515 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.11 seconds