Wall clock time and date at job start Thu Jan 16 2020 23:19:02 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 C 2 2 O 1.42904 * 1 3 3 C 1.35917 * 117.00073 * 2 1 4 4 C 1.38689 * 120.05635 * 359.97438 * 3 2 1 5 5 C 1.38180 * 119.94910 * 179.97438 * 4 3 2 6 6 C 1.38240 * 120.07816 * 0.02562 * 5 4 3 7 7 C 1.50699 * 119.94224 * 179.97438 * 6 5 4 8 8 N 1.46905 * 109.46705 * 219.99519 * 7 6 5 9 9 H 1.00904 * 109.47047 * 55.00127 * 8 7 6 10 10 H 1.00897 * 109.47196 * 294.99916 * 8 7 6 11 11 C 1.46902 * 109.47071 * 174.99848 * 8 7 6 12 12 C 1.50696 * 109.47055 * 179.97438 * 11 8 7 13 13 C 1.38372 * 119.87624 * 90.00103 * 12 11 8 14 14 C 1.37974 * 120.12217 * 179.97438 * 13 12 11 15 15 C 1.39386 * 119.87591 * 0.02562 * 14 13 12 16 Xx 1.57007 * 120.11998 * 179.97438 * 15 14 13 17 16 O 1.41999 * 120.00120 * 0.02562 * 16 15 14 18 17 O 1.42000 * 119.99657 * 179.97438 * 16 15 14 19 18 C 1.39393 * 119.76082 * 0.25305 * 15 14 13 20 19 C 1.37971 * 119.86936 * 359.51307 * 19 15 14 21 20 C 1.50694 * 109.47238 * 99.99841 * 7 6 5 22 21 O 1.21924 * 120.00157 * 119.99578 * 21 7 6 23 22 O 1.21918 * 120.00117 * 299.99685 * 21 7 6 24 23 C 1.38291 * 120.11446 * 0.24736 * 6 5 4 25 24 C 1.38191 * 120.04488 * 359.45580 * 24 6 5 26 25 Br 1.89097 * 120.03809 * 180.25154 * 25 24 6 27 26 H 1.08999 * 109.47001 * 60.00006 * 1 2 3 28 27 H 1.09000 * 109.47133 * 179.97438 * 1 2 3 29 28 H 1.08999 * 109.47082 * 300.00072 * 1 2 3 30 29 H 1.07996 * 120.02115 * 0.02562 * 4 3 2 31 30 H 1.08002 * 119.96505 * 180.02562 * 5 4 3 32 31 H 1.08995 * 109.47076 * 339.98917 * 7 6 5 33 32 H 1.09000 * 109.46885 * 60.00194 * 11 8 7 34 33 H 1.08999 * 109.46920 * 300.00556 * 11 8 7 35 34 H 1.07999 * 119.94101 * 0.02562 * 13 12 11 36 35 H 1.08002 * 120.06104 * 179.97438 * 14 13 12 37 36 H 0.96692 * 114.00189 * 180.02562 * 17 16 15 38 37 H 0.96708 * 113.99780 * 179.97438 * 18 16 15 39 38 H 1.07997 * 120.06280 * 179.74775 * 19 15 14 40 39 H 1.08011 * 119.93633 * 180.23315 * 20 19 15 41 40 H 1.08001 * 119.97815 * 179.73124 * 24 6 5 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 8 1.4290 0.0000 0.0000 3 6 2.0461 1.2110 0.0000 4 6 1.2919 2.3749 -0.0005 5 6 1.9216 3.6049 0.0000 6 6 3.3021 3.6766 0.0005 7 6 3.9856 5.0196 0.0005 8 7 5.1537 4.9745 -0.8892 9 1 4.8658 4.6695 -1.8070 10 1 5.8343 4.3286 -0.5182 11 6 5.7499 6.3139 -0.9829 12 6 6.9485 6.2674 -1.8951 13 6 6.7919 6.4943 -3.2511 14 6 7.8859 6.4535 -4.0909 15 6 9.1505 6.1827 -3.5710 16 8 10.2416 6.3673 -5.9133 17 8 11.6864 5.8588 -3.9889 18 6 9.3016 5.9492 -2.2051 19 6 8.2014 5.9972 -1.3739 20 6 4.4327 5.3557 1.3998 21 8 5.6148 5.5406 1.6342 22 8 3.6124 5.4428 2.2975 23 6 4.0570 2.5179 -0.0046 24 6 3.4325 1.2852 0.0010 25 35 4.4649 -0.2991 0.0011 26 1 -0.3633 0.5138 -0.8900 27 1 -0.3633 -1.0277 -0.0005 28 1 -0.3633 0.5138 0.8900 29 1 0.2134 2.3199 -0.0005 30 1 1.3345 4.5115 0.0000 31 1 3.2900 5.7813 -0.3515 32 1 6.0608 6.6433 0.0085 33 1 5.0145 7.0116 -1.3836 34 1 5.8116 6.7044 -3.6528 35 1 7.7624 6.6303 -5.1492 36 1 11.0658 6.3163 -6.4164 37 1 12.3920 5.8496 -4.6503 38 1 10.2786 5.7349 -1.7977 39 1 8.3178 5.8202 -0.3148 40 1 5.1354 2.5764 -0.0086 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300018073861.mol2 41 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 23:19:02 Heat of formation + Delta-G solvation = 64.390983 kcal Electronic energy + Delta-G solvation = -28196.623742 eV Core-core repulsion = 23761.457637 eV Total energy + Delta-G solvation = -4435.166105 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 382.052 amu Computer time = -0.49 seconds Orbital eigenvalues (eV) -42.65155 -41.28158 -40.62532 -38.75537 -38.36696 -35.17136 -34.00780 -33.41230 -33.17036 -32.93735 -32.59592 -31.66768 -30.50320 -28.92774 -27.46579 -26.76139 -24.41502 -23.75712 -23.22271 -22.60274 -21.08818 -19.61938 -19.41031 -18.75252 -17.94686 -17.14689 -16.91012 -16.87868 -16.83240 -16.49982 -16.21471 -15.96109 -15.71819 -15.70696 -15.38024 -15.30637 -15.04703 -14.98900 -14.69582 -14.57516 -14.17155 -14.07401 -13.62420 -13.42074 -12.99450 -12.94205 -12.65582 -12.20482 -12.01801 -11.95755 -11.38825 -11.28104 -11.27878 -10.91898 -10.78293 -10.50026 -10.34144 -10.27902 -10.17027 -9.96350 -9.20440 -6.66080 -2.90977 -0.94594 -0.42221 -0.07322 -0.03600 0.59644 1.05270 1.86071 2.12719 2.29567 2.54013 2.73011 2.76160 2.93772 3.09127 3.21270 3.27859 3.42035 3.53419 3.55248 3.77149 3.84965 3.89966 3.96088 4.19888 4.22327 4.29462 4.30535 4.34594 4.35506 4.48340 4.55147 4.56562 4.58600 4.68759 4.73362 4.74513 4.89813 5.02928 5.03604 5.16726 5.42138 6.14337 6.30579 6.48778 7.88270 8.04512 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.015 3.985 2 O -0.324 6.324 3 C 0.151 3.849 4 C -0.201 4.201 5 C -0.026 4.026 6 C -0.136 4.136 7 C 0.045 3.955 8 N -0.474 5.474 9 H 0.445 0.555 10 H 0.429 0.571 11 C 0.042 3.958 12 C -0.103 4.103 13 C -0.007 4.007 14 C -0.108 4.108 15 C 0.332 3.668 16 O -0.739 6.739 17 O -0.752 6.752 18 C -0.117 4.117 19 C -0.026 4.026 20 C 0.481 3.519 21 O -0.694 6.694 22 O -0.703 6.703 23 C -0.056 4.056 24 C -0.144 4.144 25 Br -0.045 7.045 26 H 0.077 0.923 27 H 0.114 0.886 28 H 0.066 0.934 29 H 0.161 0.839 30 H 0.164 0.836 31 H 0.189 0.811 32 H 0.144 0.856 33 H 0.190 0.810 34 H 0.238 0.762 35 H 0.182 0.818 36 H 0.335 0.665 37 H 0.333 0.667 38 H 0.167 0.833 39 H 0.197 0.803 40 H 0.155 0.845 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.169 1.469 -8.612 14.180 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 -0.079 4.079 2 O -0.236 6.236 3 C 0.102 3.898 4 C -0.221 4.221 5 C -0.045 4.045 6 C -0.138 4.138 7 C -0.062 4.062 8 N 0.031 4.969 9 H 0.282 0.718 10 H 0.262 0.738 11 C -0.079 4.079 12 C -0.103 4.103 13 C -0.024 4.024 14 C -0.126 4.126 15 C 0.327 3.673 16 O -0.571 6.571 17 O -0.583 6.583 18 C -0.134 4.134 19 C -0.043 4.043 20 C 0.316 3.684 21 O -0.612 6.612 22 O -0.616 6.616 23 C -0.076 4.076 24 C -0.224 4.224 25 Br 0.041 6.959 26 H 0.096 0.904 27 H 0.132 0.868 28 H 0.084 0.916 29 H 0.179 0.821 30 H 0.182 0.818 31 H 0.206 0.794 32 H 0.162 0.838 33 H 0.207 0.793 34 H 0.254 0.746 35 H 0.199 0.801 36 H 0.170 0.830 37 H 0.168 0.832 38 H 0.184 0.816 39 H 0.213 0.787 40 H 0.173 0.827 Dipole moment (debyes) X Y Z Total from point charges -11.953 1.068 -7.109 13.948 hybrid contribution 2.332 -0.395 -1.494 2.797 sum -9.621 0.673 -8.603 12.924 Atomic orbital electron populations 1.23441 0.75753 1.05867 1.02827 1.86193 1.23891 1.26170 1.87395 1.19025 0.91103 0.86043 0.93620 1.21560 1.01833 0.91047 1.07614 1.21214 0.93404 0.98575 0.91280 1.19169 0.94429 0.91779 1.08411 1.22963 0.88485 0.98960 0.95773 1.43830 1.16548 1.17711 1.18769 0.71788 0.73754 1.22768 0.95880 0.83614 1.05628 1.20218 0.94480 1.01327 0.94286 1.21930 0.97456 0.93813 0.89238 1.22154 0.84393 0.99772 1.06242 1.29110 0.56463 1.08461 0.73306 1.93364 1.28177 1.97324 1.38240 1.93395 1.34420 1.97440 1.33064 1.21924 1.03924 1.00741 0.86837 1.21713 0.87241 0.94631 1.00746 1.18573 0.86074 0.76998 0.86749 1.90753 1.22126 1.62774 1.85505 1.90887 1.60017 1.62399 1.48322 1.20883 1.00842 0.89380 0.96453 1.21147 0.91773 0.93596 1.15885 1.96788 1.68774 1.32571 1.97816 0.90409 0.86751 0.91567 0.82140 0.81826 0.79366 0.83794 0.79271 0.74568 0.80115 0.83002 0.83222 0.81579 0.78652 0.82712 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 0.02 -0.11 9.81 113.37 1.11 1.00 16 2 O -0.32 0.04 9.83 -92.62 -0.91 -0.87 16 3 C 0.15 -0.25 6.68 22.52 0.15 -0.10 16 4 C -0.20 1.31 9.04 22.36 0.20 1.51 16 5 C -0.03 0.24 9.66 22.26 0.22 0.46 16 6 C -0.14 1.47 4.74 -19.85 -0.09 1.38 16 7 C 0.04 -0.71 2.53 43.42 0.11 -0.60 16 8 N -0.47 14.00 1.25 -503.39 -0.63 13.37 16 9 H 0.45 -18.09 8.59 -89.69 -0.77 -18.86 16 10 H 0.43 -12.04 6.72 -89.70 -0.60 -12.64 16 11 C 0.04 -1.27 5.11 85.56 0.44 -0.83 16 12 C -0.10 2.91 5.36 -19.80 -0.11 2.80 16 13 C -0.01 0.22 9.68 22.24 0.22 0.43 16 14 C -0.11 1.78 9.75 22.48 0.22 2.00 16 15 C 0.33 -1.74 9.80 22.82 0.22 -1.51 16 16 O -0.74 -12.66 17.25 -127.47 -2.20 -14.86 16 17 O -0.75 -14.55 17.25 -127.47 -2.20 -16.75 16 18 C -0.12 1.31 9.75 22.48 0.22 1.53 16 19 C -0.03 0.54 9.68 22.24 0.22 0.76 16 20 C 0.48 3.07 7.00 71.23 0.50 3.57 16 21 O -0.69 -6.94 14.79 19.04 0.28 -6.66 16 22 O -0.70 -15.57 17.87 19.06 0.34 -15.23 16 23 C -0.06 0.46 9.04 22.27 0.20 0.66 16 24 C -0.14 0.27 6.24 22.40 0.14 0.41 16 25 Br -0.04 -0.05 33.16 -20.37 -0.68 -0.72 16 26 H 0.08 -0.88 7.66 -2.39 -0.02 -0.90 16 27 H 0.11 -1.07 8.14 -2.39 -0.02 -1.09 16 28 H 0.07 -0.56 7.66 -2.39 -0.02 -0.58 16 29 H 0.16 -1.69 6.30 -2.91 -0.02 -1.71 16 30 H 0.16 -2.29 8.03 -2.91 -0.02 -2.31 16 31 H 0.19 -4.49 7.94 -2.39 -0.02 -4.51 16 32 H 0.14 -2.87 5.59 -2.39 -0.01 -2.88 16 33 H 0.19 -7.32 8.05 -2.39 -0.02 -7.34 16 34 H 0.24 -9.62 8.06 -2.91 -0.02 -9.65 16 35 H 0.18 -2.59 7.77 -2.91 -0.02 -2.61 16 36 H 0.34 4.94 8.90 -74.06 -0.66 4.28 16 37 H 0.33 5.47 8.90 -74.05 -0.66 4.82 16 38 H 0.17 -1.10 7.77 -2.91 -0.02 -1.13 16 39 H 0.20 -4.40 8.06 -2.90 -0.02 -4.42 16 40 H 0.16 -2.15 6.73 -2.91 -0.02 -2.17 16 Total: 0.00 -86.98 366.16 -4.99 -91.97 By element: Atomic # 1 Polarization: -60.76 SS G_CDS: -2.95 Total: -63.72 kcal Atomic # 6 Polarization: 9.50 SS G_CDS: 3.96 Total: 13.46 kcal Atomic # 7 Polarization: 14.00 SS G_CDS: -0.63 Total: 13.37 kcal Atomic # 8 Polarization: -49.68 SS G_CDS: -4.69 Total: -54.36 kcal Atomic # 35 Polarization: -0.05 SS G_CDS: -0.68 Total: -0.72 kcal Total: -86.98 -4.99 -91.97 kcal The number of atoms in the molecule is 40 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. REAL300018073861.mol2 41 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 156.359 kcal (2) G-P(sol) polarization free energy of solvation -86.983 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 69.377 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.986 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -91.968 kcal (6) G-S(sol) free energy of system = (1) + (5) 64.391 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = -0.49 seconds