Wall clock time and date at job start Mon Jan 13 2020 18:45:34 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 C 2 2 C 1.53001 * 1 3 3 C 1.52995 * 109.46853 * 2 1 4 4 N 1.46506 * 109.47209 * 294.99773 * 3 2 1 5 5 C 1.46493 * 120.00030 * 270.00184 * 4 3 2 6 6 C 1.34779 * 119.99639 * 90.00156 * 4 3 2 7 7 O 1.21564 * 119.99913 * 4.23372 * 6 4 3 8 8 C 1.47716 * 119.99797 * 184.23291 * 6 4 3 9 9 C 1.39285 * 120.11043 * 310.54403 * 8 6 4 10 10 C 1.39140 * 119.76045 * 179.97438 * 9 8 6 11 Xx 1.57001 * 120.01382 * 179.97438 * 10 9 8 12 11 O 1.41994 * 120.00304 * 0.02562 * 11 10 9 13 12 O 1.42000 * 119.99586 * 179.71965 * 11 10 9 14 13 C 1.39620 * 119.97223 * 0.27268 * 10 9 8 15 14 C 1.37895 * 120.21221 * 359.44120 * 14 10 9 16 15 C 1.38486 * 120.24834 * 0.56016 * 15 14 10 17 16 F 1.35093 * 119.98996 * 179.69404 * 16 15 14 18 17 C 1.50699 * 109.46870 * 119.99624 * 2 1 3 19 18 N 1.32106 * 126.54006 * 299.68266 * 18 2 1 20 19 N 1.28934 * 107.64199 * 179.87511 * 19 18 2 21 20 N 1.28790 * 108.89727 * 0.39872 * 20 19 18 22 21 N 1.28942 * 108.88818 * 359.75113 * 21 20 19 23 22 H 1.09003 * 109.47303 * 300.00113 * 1 2 3 24 23 H 1.09000 * 109.47395 * 60.00090 * 1 2 3 25 24 H 1.09003 * 109.47072 * 180.02562 * 1 2 3 26 25 H 1.08994 * 109.47125 * 239.99688 * 2 1 3 27 26 H 1.09004 * 109.47304 * 175.00274 * 3 2 1 28 27 H 1.09002 * 109.47643 * 55.00222 * 3 2 1 29 28 H 1.08994 * 109.47336 * 272.64055 * 5 4 3 30 29 H 1.09009 * 109.47389 * 32.64155 * 5 4 3 31 30 H 1.09002 * 109.47215 * 152.63597 * 5 4 3 32 31 H 1.08008 * 120.11948 * 359.97438 * 9 8 6 33 32 H 0.96701 * 114.00282 * 180.02562 * 12 11 10 34 33 H 0.96706 * 113.99784 * 180.02562 * 13 11 10 35 34 H 1.08001 * 119.89651 * 179.70669 * 14 10 9 36 35 H 1.08010 * 119.87685 * 180.25873 * 15 14 10 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 6 1.5300 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 7 1.6524 2.0975 -1.2519 5 6 2.5427 2.0417 -2.4139 6 6 0.4767 2.7513 -1.3344 7 8 -0.2267 2.8637 -0.3493 8 6 0.0430 3.3314 -2.6218 9 6 0.9156 4.1294 -3.3579 10 6 0.4997 4.6717 -4.5699 11 8 2.7880 5.8335 -4.9223 12 8 1.0553 6.1208 -6.6440 13 6 -0.7903 4.4195 -5.0408 14 6 -1.6513 3.6246 -4.3140 15 6 -1.2467 3.0802 -3.1065 16 9 -2.0966 2.3072 -2.3957 17 6 2.0323 -0.7103 1.2305 18 7 1.7989 -0.3700 2.4855 19 7 2.3982 -1.2263 3.2405 20 7 3.0051 -2.0852 2.4970 21 7 2.7948 -1.7887 1.2598 22 1 -0.3634 0.5139 0.8900 23 1 -0.3634 0.5138 -0.8900 24 1 -0.3633 -1.0277 0.0005 25 1 1.8933 -0.5139 -0.8899 26 1 3.1263 1.4439 0.0895 27 1 1.6054 1.9816 0.8418 28 1 3.2535 2.8666 -2.3670 29 1 3.0837 1.0953 -2.4121 30 1 1.9533 2.1214 -3.3274 31 1 1.9115 4.3265 -2.9893 32 1 3.3160 6.3976 -5.5038 33 1 1.7259 6.6607 -7.0844 34 1 -1.1135 4.8449 -5.9794 35 1 -2.6466 3.4296 -4.6854 There are 56 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 56 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) F: (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 REAL300019758345.mol2 36 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 18:45:34 Heat of formation + Delta-G solvation = 85.046616 kcal Electronic energy + Delta-G solvation = -25591.906710 eV Core-core repulsion = 21390.005328 eV Total energy + Delta-G solvation = -4201.901382 eV No. of doubly occupied orbitals = 56 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.122 amu Computer time = 0.75 seconds Orbital eigenvalues (eV) -50.44689 -43.39659 -41.88320 -40.05657 -37.52894 -35.39660 -33.22167 -33.21030 -32.89024 -32.61975 -31.74161 -30.69689 -28.45949 -27.79055 -25.46088 -24.34034 -23.61381 -22.91449 -21.25821 -20.55034 -19.11123 -18.56964 -18.24539 -17.51770 -17.20182 -16.86407 -16.33157 -16.11329 -15.77949 -15.67960 -15.27618 -15.18959 -15.14229 -14.98280 -14.77748 -14.35510 -14.16669 -14.14649 -13.70454 -13.26626 -13.03792 -12.83079 -12.68180 -12.40826 -11.89973 -11.46819 -11.36748 -11.27185 -11.18958 -10.91557 -10.70592 -10.67391 -10.64683 -10.21225 -10.13782 -9.75398 -6.56765 -3.13007 -1.05677 -0.81881 1.11900 1.46453 1.74182 2.13551 2.18863 2.38792 2.60572 2.80078 3.04386 3.17980 3.60700 3.64146 3.77296 4.00430 4.04479 4.13822 4.18734 4.29297 4.30894 4.46246 4.51002 4.54637 4.68482 4.78521 4.78952 4.84887 4.86975 5.15539 5.20720 5.46147 5.62902 5.93927 6.04684 6.29118 6.39482 6.58166 6.73091 9.02277 Molecular weight = 295.12amu Principal moments of inertia in cm(-1) A = 0.023886 B = 0.004109 C = 0.003690 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1171.931153 B = 6812.336165 C = 7587.138342 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.113 4.113 2 C 0.015 3.985 3 C 0.142 3.858 4 N -0.594 5.594 5 C 0.056 3.944 6 C 0.556 3.444 7 O -0.536 6.536 8 C -0.124 4.124 9 C -0.048 4.048 10 C 0.310 3.690 11 O -0.722 6.722 12 O -0.708 6.708 13 C -0.032 4.032 14 C -0.070 4.070 15 C 0.167 3.833 16 F -0.105 7.105 17 C 0.073 3.927 18 N -0.399 5.399 19 N -0.222 5.222 20 N -0.220 5.220 21 N -0.406 5.406 22 H 0.041 0.959 23 H 0.070 0.930 24 H 0.040 0.960 25 H 0.095 0.905 26 H 0.084 0.916 27 H 0.071 0.929 28 H 0.079 0.921 29 H 0.090 0.910 30 H 0.095 0.905 31 H 0.185 0.815 32 H 0.339 0.661 33 H 0.341 0.659 34 H 0.212 0.788 35 H 0.239 0.761 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.507 13.019 -22.348 27.917 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 -0.171 4.171 2 C -0.008 4.008 3 C 0.018 3.982 4 N -0.325 5.325 5 C -0.086 4.086 6 C 0.343 3.657 7 O -0.413 6.413 8 C -0.129 4.129 9 C -0.067 4.067 10 C 0.302 3.698 11 O -0.553 6.553 12 O -0.539 6.539 13 C -0.049 4.049 14 C -0.088 4.088 15 C 0.147 3.853 16 F -0.083 7.083 17 C -0.211 4.211 18 N -0.263 5.263 19 N -0.214 5.214 20 N -0.212 5.212 21 N -0.270 5.270 22 H 0.060 0.940 23 H 0.089 0.911 24 H 0.059 0.941 25 H 0.113 0.887 26 H 0.103 0.897 27 H 0.090 0.910 28 H 0.098 0.902 29 H 0.109 0.891 30 H 0.114 0.886 31 H 0.202 0.798 32 H 0.174 0.826 33 H 0.177 0.823 34 H 0.228 0.772 35 H 0.255 0.745 Dipole moment (debyes) X Y Z Total from point charges -11.429 11.629 -20.052 25.845 hybrid contribution 1.644 1.350 -1.061 2.378 sum -9.785 12.979 -21.113 26.645 Atomic orbital electron populations 1.21551 0.93395 1.00464 1.01685 1.19477 0.96184 0.94025 0.91127 1.21261 1.00062 0.91097 0.85807 1.47817 1.18836 1.51647 1.14207 1.22439 0.94430 1.04945 0.86751 1.18013 0.81680 0.78779 0.87250 1.90930 1.54164 1.59200 1.37045 1.19536 0.93736 1.03537 0.96062 1.21353 1.03253 0.92681 0.89364 1.28239 0.73663 0.85727 0.82195 1.93431 1.41656 1.73689 1.46494 1.93402 1.37224 1.74431 1.48839 1.21917 0.85000 0.94399 1.03615 1.21557 1.02100 0.94784 0.90318 1.18223 0.85544 0.90546 0.91003 1.91693 1.68248 1.71117 1.77264 1.25878 1.02986 0.96994 0.95216 1.74582 1.24253 1.25326 1.02101 1.77920 1.12641 1.02919 1.27887 1.77896 1.22909 1.23958 0.96452 1.74575 1.20155 1.16729 1.15574 0.94001 0.91072 0.94073 0.88682 0.89735 0.91045 0.90211 0.89091 0.88633 0.79822 0.82572 0.82346 0.77164 0.74496 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 -0.11 -4.20 8.00 71.98 0.58 -3.63 16 2 C 0.01 0.57 3.06 -11.54 -0.04 0.54 16 3 C 0.14 4.78 5.00 86.38 0.43 5.21 16 4 N -0.59 -14.45 2.76 -850.34 -2.35 -16.80 16 5 C 0.06 0.88 9.10 127.77 1.16 2.04 16 6 C 0.56 13.75 5.43 86.75 0.47 14.22 16 7 O -0.54 -17.90 14.79 -3.92 -0.06 -17.95 16 8 C -0.12 -1.90 4.88 -20.08 -0.10 -1.99 16 9 C -0.05 -0.65 7.33 22.74 0.17 -0.49 16 10 C 0.31 4.15 9.79 22.82 0.22 4.37 16 11 O -0.72 -21.55 17.23 -127.47 -2.20 -23.75 16 12 O -0.71 -19.00 17.23 -127.47 -2.20 -21.20 16 13 C -0.03 -0.14 9.74 22.52 0.22 0.08 16 14 C -0.07 -0.08 10.00 22.25 0.22 0.15 16 15 C 0.17 1.75 7.27 22.77 0.17 1.92 16 16 F -0.11 -1.69 16.51 44.97 0.74 -0.95 16 17 C 0.07 3.90 6.87 138.58 0.95 4.85 16 18 N -0.40 -23.80 12.43 -51.29 -0.64 -24.44 16 19 N -0.22 -14.17 13.47 37.02 0.50 -13.67 16 20 N -0.22 -14.01 13.47 37.02 0.50 -13.51 16 21 N -0.41 -24.03 12.43 -51.29 -0.64 -24.67 16 22 H 0.04 1.77 8.07 -2.39 -0.02 1.75 16 23 H 0.07 2.21 6.14 -2.39 -0.01 2.20 16 24 H 0.04 1.55 8.14 -2.39 -0.02 1.54 16 25 H 0.09 3.36 8.14 -2.39 -0.02 3.34 16 26 H 0.08 2.79 8.07 -2.38 -0.02 2.78 16 27 H 0.07 2.83 7.37 -2.39 -0.02 2.81 16 28 H 0.08 1.10 7.55 -2.39 -0.02 1.09 16 29 H 0.09 1.41 8.09 -2.38 -0.02 1.40 16 30 H 0.10 1.05 5.73 -2.39 -0.01 1.04 16 31 H 0.18 2.76 6.30 -2.91 -0.02 2.74 16 32 H 0.34 8.61 8.90 -74.06 -0.66 7.96 16 33 H 0.34 7.86 8.90 -74.05 -0.66 7.20 16 34 H 0.21 0.23 7.76 -2.91 -0.02 0.21 16 35 H 0.24 -1.87 8.06 -2.91 -0.02 -1.89 16 Total: -1.00 -92.11 314.02 -3.42 -95.53 By element: Atomic # 1 Polarization: 35.70 SS G_CDS: -1.54 Total: 34.15 kcal Atomic # 6 Polarization: 22.82 SS G_CDS: 4.46 Total: 27.27 kcal Atomic # 7 Polarization: -90.47 SS G_CDS: -2.63 Total: -93.10 kcal Atomic # 8 Polarization: -58.45 SS G_CDS: -4.45 Total: -62.90 kcal Atomic # 9 Polarization: -1.69 SS G_CDS: 0.74 Total: -0.95 kcal Total: -92.11 -3.42 -95.53 kcal The number of atoms in the molecule is 35 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. REAL300019758345.mol2 36 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 180.573 kcal (2) G-P(sol) polarization free energy of solvation -92.106 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 88.467 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.421 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -95.527 kcal (6) G-S(sol) free energy of system = (1) + (5) 85.047 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.75 seconds