Wall clock time and date at job start Mon Jan 13 2020 22:08:14 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 * 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 1.21924 * 1 3 3 O 1.21923 * 119.99794 * 2 1 4 4 C 1.50701 * 119.99766 * 180.02562 * 2 1 3 5 5 N 1.46498 * 109.47319 * 359.97438 * 4 2 1 6 6 C 1.35467 * 119.46901 * 270.02409 * 5 4 2 7 7 C 1.35820 * 121.21435 * 180.02562 * 6 5 4 8 8 Br 1.89100 * 119.94185 * 179.97438 * 7 6 5 9 9 C 1.39524 * 120.11660 * 359.67794 * 7 6 5 10 10 C 1.39343 * 118.95242 * 0.56671 * 9 7 6 11 11 C 1.47086 * 120.57633 * 179.73190 * 10 9 7 12 12 O 1.21648 * 120.00106 * 259.32891 * 11 10 9 13 13 N 1.34782 * 119.99925 * 79.33487 * 11 10 9 14 14 C 1.47021 * 125.64639 * 354.96583 * 13 11 10 15 15 C 1.54323 * 107.26715 * 178.96496 * 14 13 11 16 16 C 1.55160 * 102.94371 * 337.80141 * 15 14 13 17 17 C 1.53005 * 111.00299 * 153.57794 * 16 15 14 18 Xx 1.57002 * 109.46996 * 181.35383 * 17 16 15 19 18 O 1.41990 * 120.00055 * 150.00038 * 18 17 16 20 19 O 1.42001 * 119.99860 * 330.00143 * 18 17 16 21 20 C 1.47421 * 125.64348 * 174.98915 * 13 11 10 22 21 C 1.34650 * 119.46655 * 89.99979 * 5 4 2 23 22 O 1.21886 * 120.09619 * 359.97438 * 22 5 4 24 23 H 1.08999 * 109.46906 * 239.99527 * 4 2 1 25 24 H 1.09003 * 109.46853 * 120.00288 * 4 2 1 26 25 H 1.08006 * 119.38966 * 0.02562 * 6 5 4 27 26 H 1.08004 * 120.52394 * 180.30155 * 9 7 6 28 27 H 1.08998 * 109.88013 * 298.37654 * 14 13 11 29 28 H 1.08997 * 109.88284 * 59.54694 * 14 13 11 30 29 H 1.09002 * 110.72462 * 96.16556 * 15 14 13 31 30 H 1.09004 * 110.71996 * 219.44322 * 15 14 13 32 31 H 1.08995 * 111.00520 * 277.42950 * 16 15 14 33 32 H 1.08997 * 109.47164 * 301.35002 * 17 16 15 34 33 H 1.08996 * 109.46630 * 61.35432 * 17 16 15 35 34 H 0.96706 * 114.00319 * 179.97438 * 19 18 17 36 35 H 0.96704 * 114.00049 * 180.02562 * 20 18 17 37 36 H 1.08999 * 110.37229 * 322.94271 * 21 13 11 38 37 H 1.09004 * 110.36496 * 85.27200 * 21 13 11 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 7 1.0207 -2.4186 -0.0005 6 6 0.5877 -2.9251 1.1790 7 6 -0.2941 -3.9573 1.2205 8 35 -0.8741 -4.6368 2.8871 9 6 -0.7775 -4.5131 0.0355 10 6 -0.3320 -4.0002 -1.1811 11 6 -0.8137 -4.5631 -2.4517 12 8 -0.1186 -5.3443 -3.0733 13 7 -2.0253 -4.2132 -2.9275 14 6 -3.0065 -3.3665 -2.2333 15 6 -4.2262 -3.2189 -3.1672 16 6 -3.6308 -3.5235 -4.5673 17 6 -4.7042 -4.0645 -5.5139 18 8 -4.5919 -5.4334 -7.7102 19 8 -2.9369 -3.6479 -7.3615 20 6 -2.5861 -4.6165 -4.2298 21 6 0.5898 -2.9218 -1.1727 22 8 0.9903 -2.4520 -2.2237 23 1 2.5994 -1.3632 0.8893 24 1 2.5994 -1.3624 -0.8906 25 1 0.9504 -2.5003 2.1034 26 1 -1.4826 -5.3309 0.0609 27 1 -3.3098 -3.8399 -1.2995 28 1 -2.5736 -2.3868 -2.0312 29 1 -4.9985 -3.9440 -2.9106 30 1 -4.6208 -2.2035 -3.1287 31 1 -3.1502 -2.6403 -4.9880 32 1 -5.1372 -4.9714 -5.0919 33 1 -5.4851 -3.3152 -5.6436 34 1 -4.1277 -5.5607 -8.5489 35 1 -2.6087 -3.9219 -8.2289 36 1 -1.8039 -4.6409 -4.9886 37 1 -3.0686 -5.5906 -4.1497 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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=WATER REAL300009850744.mol2 38 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 22:08:14 Heat of formation + Delta-G solvation = -113.166442 kcal Electronic energy + Delta-G solvation = -28438.897565 eV Core-core repulsion = 23882.031909 eV Total energy + Delta-G solvation = -4556.865656 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 374.039 amu Computer time = 1.04 seconds Orbital eigenvalues (eV) -42.84061 -41.20019 -39.67963 -38.93627 -38.39073 -35.91558 -35.06611 -34.31201 -32.84013 -32.73681 -32.22808 -30.75110 -30.46049 -29.18502 -27.96724 -25.84711 -24.29095 -23.94260 -21.77477 -21.29698 -20.65355 -19.16932 -18.79923 -18.31655 -17.72841 -17.51698 -17.32785 -16.61839 -16.12440 -15.99322 -15.82416 -15.77887 -15.46163 -15.20411 -15.08172 -14.74674 -14.57617 -14.27924 -14.15105 -13.90396 -13.85799 -13.70289 -13.37402 -13.19759 -13.04106 -12.60409 -12.24354 -11.99239 -11.66668 -11.37690 -11.29450 -11.05421 -10.96644 -10.88959 -10.60853 -10.48257 -9.96239 -9.94733 -9.91021 -9.13628 -6.35884 -1.96202 -0.64878 0.29847 0.37402 0.98158 1.62391 1.74348 2.22348 2.64155 2.71755 2.90536 3.09909 3.25623 3.40910 3.46615 3.48844 3.61293 3.74174 3.85891 3.98725 4.02181 4.03031 4.13994 4.26137 4.32677 4.43255 4.52723 4.57133 4.61611 4.65684 4.81427 4.96595 5.03914 5.14213 5.68268 6.13044 6.57018 6.64360 6.74110 6.82540 7.71878 8.01647 Molecular weight = 374.04amu Principal moments of inertia in cm(-1) A = 0.009781 B = 0.003502 C = 0.002898 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2861.983313 B = 7994.074391 C = 9660.755136 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.708 6.708 2 C 0.473 3.527 3 O -0.725 6.725 4 C 0.031 3.969 5 N -0.454 5.454 6 C 0.212 3.788 7 C -0.220 4.220 8 Br 0.016 6.984 9 C 0.081 3.919 10 C -0.284 4.284 11 C 0.608 3.392 12 O -0.571 6.571 13 N -0.613 5.613 14 C 0.086 3.914 15 C -0.074 4.074 16 C -0.165 4.165 17 C 0.415 3.585 18 O -0.775 6.775 19 O -0.771 6.771 20 C 0.107 3.893 21 C 0.523 3.477 22 O -0.592 6.592 23 H 0.147 0.853 24 H 0.096 0.904 25 H 0.200 0.800 26 H 0.187 0.813 27 H 0.117 0.883 28 H 0.046 0.954 29 H 0.157 0.843 30 H 0.135 0.865 31 H 0.104 0.896 32 H 0.199 0.801 33 H 0.208 0.792 34 H 0.326 0.674 35 H 0.323 0.677 36 H 0.043 0.957 37 H 0.114 0.886 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -17.642 -15.361 10.303 25.561 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 -0.624 6.624 2 C 0.310 3.690 3 O -0.643 6.643 4 C -0.093 4.093 5 N -0.157 5.157 6 C 0.077 3.923 7 C -0.303 4.303 8 Br 0.099 6.901 9 C 0.057 3.943 10 C -0.292 4.292 11 C 0.396 3.604 12 O -0.450 6.450 13 N -0.346 5.346 14 C -0.036 4.036 15 C -0.110 4.110 16 C -0.184 4.184 17 C 0.376 3.624 18 O -0.607 6.607 19 O -0.603 6.603 20 C -0.015 4.015 21 C 0.326 3.674 22 O -0.477 6.477 23 H 0.165 0.835 24 H 0.114 0.886 25 H 0.217 0.783 26 H 0.205 0.795 27 H 0.135 0.865 28 H 0.064 0.936 29 H 0.175 0.825 30 H 0.153 0.847 31 H 0.122 0.878 32 H 0.216 0.784 33 H 0.225 0.775 34 H 0.160 0.840 35 H 0.156 0.844 36 H 0.062 0.938 37 H 0.131 0.869 Dipole moment (debyes) X Y Z Total from point charges -17.962 -14.973 11.314 25.978 hybrid contribution 2.201 0.292 -2.492 3.337 sum -15.762 -14.682 8.822 23.277 Atomic orbital electron populations 1.90614 1.18807 1.90878 1.62131 1.18979 0.86619 0.87572 0.75801 1.90672 1.74401 1.35600 1.63599 1.23180 0.92766 0.86665 1.06677 1.45210 1.36095 1.27550 1.06875 1.22698 0.89730 0.89608 0.90294 1.20805 1.09499 1.05291 0.94748 1.96728 1.88813 1.85156 1.19406 1.21866 0.91310 0.93725 0.87361 1.20376 1.08985 1.04326 0.95539 1.17129 0.79845 0.79552 0.83846 1.90770 1.56717 1.37043 1.60509 1.48362 1.15723 1.50779 1.19721 1.22503 0.88352 0.94661 0.98087 1.22989 0.96882 1.08490 0.82684 1.23697 0.98253 1.00935 0.95552 1.32703 0.84257 1.07453 0.37945 1.93327 1.59057 1.69032 1.39304 1.93387 1.63664 1.66433 1.36807 1.22476 0.96483 0.98622 0.83897 1.17187 0.83021 0.84300 0.82908 1.90891 1.61039 1.64254 1.31558 0.83491 0.88623 0.78328 0.79549 0.86540 0.93577 0.82486 0.84665 0.87787 0.78350 0.77500 0.83986 0.84379 0.93842 0.86855 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.71 -46.86 17.33 19.04 0.33 -46.53 16 2 C 0.47 29.33 8.12 71.24 0.58 29.91 16 3 O -0.73 -50.37 18.00 19.04 0.34 -50.02 16 4 C 0.03 1.43 5.88 85.63 0.50 1.93 16 5 N -0.45 -18.75 2.07 -653.71 -1.35 -20.10 16 6 C 0.21 6.36 9.97 83.57 0.83 7.20 16 7 C -0.22 -5.31 6.18 22.02 0.14 -5.17 16 8 Br 0.02 0.26 33.69 -20.37 -0.69 -0.42 16 9 C 0.08 2.01 9.65 22.85 0.22 2.23 16 10 C -0.28 -10.26 4.85 -19.79 -0.10 -10.36 16 11 C 0.61 22.64 6.84 86.56 0.59 23.23 16 12 O -0.57 -26.05 17.41 -4.18 -0.07 -26.12 16 13 N -0.61 -16.33 3.33 -816.03 -2.71 -19.05 16 14 C 0.09 1.39 6.47 86.73 0.56 1.96 16 15 C -0.07 -0.17 6.42 31.78 0.20 0.03 16 16 C -0.17 -1.83 2.84 -9.40 -0.03 -1.86 16 17 C 0.41 1.67 8.93 71.98 0.64 2.31 16 18 O -0.78 -25.69 17.78 -127.47 -2.27 -27.95 16 19 O -0.77 -28.84 16.89 -127.47 -2.15 -31.00 16 20 C 0.11 2.34 6.36 86.86 0.55 2.89 16 21 C 0.52 24.13 7.43 85.16 0.63 24.77 16 22 O -0.59 -33.75 16.10 -4.95 -0.08 -33.83 16 23 H 0.15 5.24 8.00 -2.39 -0.02 5.22 16 24 H 0.10 4.69 7.38 -2.39 -0.02 4.68 16 25 H 0.20 4.63 8.02 -2.91 -0.02 4.60 16 26 H 0.19 2.94 8.06 -2.91 -0.02 2.91 16 27 H 0.12 1.16 8.14 -2.39 -0.02 1.14 16 28 H 0.05 1.16 8.14 -2.39 -0.02 1.14 16 29 H 0.16 -1.44 8.04 -2.39 -0.02 -1.46 16 30 H 0.14 -0.16 8.14 -2.39 -0.02 -0.18 16 31 H 0.10 2.04 7.89 -2.39 -0.02 2.02 16 32 H 0.20 -1.30 8.10 -2.39 -0.02 -1.32 16 33 H 0.21 -1.61 8.14 -2.39 -0.02 -1.63 16 34 H 0.33 10.52 8.90 -74.05 -0.66 9.87 16 35 H 0.32 11.68 8.90 -74.05 -0.66 11.02 16 36 H 0.04 1.47 8.09 -2.39 -0.02 1.45 16 37 H 0.11 1.64 8.00 -2.38 -0.02 1.63 16 Total: -1.00 -129.98 354.48 -4.89 -134.87 By element: Atomic # 1 Polarization: 42.67 SS G_CDS: -1.58 Total: 41.09 kcal Atomic # 6 Polarization: 73.72 SS G_CDS: 5.33 Total: 79.06 kcal Atomic # 7 Polarization: -35.08 SS G_CDS: -4.06 Total: -39.15 kcal Atomic # 8 Polarization: -211.55 SS G_CDS: -3.90 Total: -215.45 kcal Atomic # 35 Polarization: 0.26 SS G_CDS: -0.69 Total: -0.42 kcal Total: -129.98 -4.89 -134.87 kcal The number of atoms in the molecule is 37 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. REAL300009850744.mol2 38 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 21.708 kcal (2) G-P(sol) polarization free energy of solvation -129.982 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -108.274 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.892 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -134.874 kcal (6) G-S(sol) free energy of system = (1) + (5) -113.166 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.04 seconds