Wall clock time and date at job start Mon Jan 13 2020 19:06:01 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 H 1.09005 * 109.47091 * 269.99803 * 4 2 1 6 6 C 1.53001 * 109.47219 * 29.99449 * 4 2 1 7 7 C 1.53003 * 109.47395 * 180.02562 * 6 4 2 8 8 C 1.53000 * 109.46752 * 300.00470 * 7 6 4 9 9 C 1.52994 * 109.47601 * 59.99912 * 8 7 6 10 10 H 1.09005 * 109.47008 * 60.00018 * 9 8 7 11 11 C 1.50699 * 109.47290 * 179.97438 * 9 8 7 12 12 O 1.21279 * 120.00256 * 119.99957 * 11 9 8 13 13 N 1.34779 * 120.00001 * 299.99558 * 11 9 8 14 14 C 1.46494 * 119.99910 * 180.02562 * 13 11 9 15 15 C 1.50702 * 109.47103 * 180.02562 * 14 13 11 16 16 C 1.38215 * 119.99863 * 270.27508 * 15 14 13 17 17 C 1.38256 * 119.99948 * 179.97438 * 16 15 14 18 18 C 1.38208 * 120.00151 * 359.97438 * 17 16 15 19 19 C 1.38255 * 120.00408 * 359.97438 * 18 17 16 20 Xx 1.80996 * 120.00538 * 179.97438 * 19 18 17 21 20 F 9.67873 * 148.16174 * 307.08348 * 7 1 2 22 21 F 1.61004 * 89.99756 * 314.99593 * 20 19 18 23 22 F 1.60994 * 90.00196 * 134.99621 * 20 19 18 24 23 F 1.61004 * 89.99984 * 44.99735 * 20 19 18 25 24 F 1.61004 * 90.00016 * 224.99735 * 20 19 18 26 25 C 1.38217 * 119.99321 * 359.81254 * 19 18 17 27 26 C 1.52999 * 109.47505 * 149.99956 * 4 2 1 28 27 H 1.08998 * 109.47297 * 300.00853 * 6 4 2 29 28 H 1.09003 * 109.46523 * 60.00640 * 6 4 2 30 29 H 1.09002 * 109.46875 * 59.99842 * 7 6 4 31 30 H 1.08994 * 109.47230 * 180.02562 * 7 6 4 32 31 H 1.09003 * 109.46689 * 179.97438 * 8 7 6 33 32 H 1.09000 * 109.47435 * 299.99368 * 8 7 6 34 33 H 0.97005 * 119.99573 * 0.02562 * 13 11 9 35 34 H 1.09000 * 109.47568 * 299.99988 * 14 13 11 36 35 H 1.09000 * 109.47533 * 60.00693 * 14 13 11 37 36 H 1.08003 * 119.99894 * 359.97438 * 16 15 14 38 37 H 1.08008 * 119.99877 * 179.97438 * 17 16 15 39 38 H 1.08007 * 120.00097 * 179.97438 * 18 17 16 40 39 H 1.08008 * 119.99758 * 180.02562 * 26 19 18 41 40 H 1.09002 * 109.46815 * 299.99480 * 27 4 2 42 41 H 1.08994 * 109.47143 * 59.99836 * 27 4 2 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 1.9728 -1.3050 0.0061 5 1 2.1545 -1.6148 1.0353 6 6 1.1460 -2.3748 -0.7100 7 6 1.9108 -3.6999 -0.7032 8 6 3.2479 -3.5206 -1.4250 9 6 4.0747 -2.4509 -0.7089 10 1 4.2561 -2.7605 0.3204 11 6 5.3919 -2.2748 -1.4195 12 8 5.6899 -1.1957 -1.8858 13 7 6.2390 -3.3166 -1.5367 14 6 7.5197 -3.1453 -2.2269 15 6 8.2725 -4.4508 -2.2203 16 6 9.1310 -4.7482 -1.1787 17 6 9.8212 -5.9461 -1.1724 18 6 9.6524 -6.8465 -2.2073 19 6 8.7929 -6.5496 -3.2487 20 9 8.3766 -8.7746 -5.8138 21 9 10.1659 -7.9472 -4.6732 22 9 6.9788 -7.5094 -4.5355 23 9 8.4532 -8.9303 -3.5398 24 9 8.6915 -6.5263 -5.6689 25 6 8.0995 -5.3539 -3.2528 26 6 3.3097 -1.1254 -0.7160 27 1 0.1936 -2.5027 -0.1956 28 1 0.9644 -2.0650 -1.7391 29 1 2.0922 -4.0094 0.3261 30 1 1.3220 -4.4619 -1.2137 31 1 3.7930 -4.4646 -1.4197 32 1 3.0666 -3.2111 -2.4543 33 1 6.0005 -4.1799 -1.1639 34 1 7.3391 -2.8357 -3.2563 35 1 8.1086 -2.3834 -1.7163 36 1 9.2626 -4.0448 -0.3698 37 1 10.4924 -6.1783 -0.3586 38 1 10.1920 -7.7821 -2.2025 39 1 7.4277 -5.1221 -4.0661 40 1 3.1279 -0.8157 -1.7451 41 1 3.8987 -0.3633 -0.2058 RHF calculation, no. of doubly occupied orbitals= 68 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000721131.mol2 42 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 19:06:01 Heat of formation + Delta-G solvation = 170.083190 kcal Electronic energy + Delta-G solvation = -33757.408643 eV Core-core repulsion = 28030.341388 eV Total energy + Delta-G solvation = -5727.067255 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 354.127 amu Computer time = 22.82 seconds Orbital eigenvalues (eV) -44.34848 -44.19930 -44.15812 -44.05678 -43.49145 -41.59707 -40.97156 -39.91076 -37.90409 -36.26028 -34.95467 -33.27599 -32.44169 -31.79282 -31.61401 -27.73719 -24.71437 -24.15979 -23.91366 -22.57636 -21.83190 -20.78344 -19.94804 -18.43192 -17.91855 -17.30102 -17.22812 -16.56276 -16.15781 -16.13798 -15.77169 -15.63499 -15.25839 -15.20394 -15.19282 -14.97062 -14.89523 -14.74110 -14.71490 -14.50902 -14.16843 -14.16211 -14.12403 -13.98383 -13.96455 -13.86273 -13.68516 -13.58134 -13.57460 -13.36214 -13.26119 -13.04139 -12.72449 -12.26298 -12.24943 -12.13892 -11.89777 -11.62505 -11.52664 -11.36250 -11.24100 -10.93433 -10.74753 -10.48373 -10.33975 -10.25885 -10.18416 -9.42840 -5.22013 -4.76567 -3.06954 -0.68659 -0.52262 1.61330 1.78769 2.30068 2.68651 2.94150 3.05497 3.34910 3.47349 3.63325 3.65950 3.75354 3.81437 3.84913 4.19578 4.25385 4.29947 4.36551 4.39550 4.45518 4.51685 4.54491 4.60018 4.65746 4.71502 4.78159 4.86957 4.95961 5.10893 5.13757 5.14557 5.22257 5.28721 5.31335 5.33038 5.53790 5.57570 6.49050 7.23631 8.03828 8.35324 Molecular weight = 354.13amu Principal moments of inertia in cm(-1) A = 0.017167 B = 0.002319 C = 0.002188 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1630.668995 B =12073.703045 C =12796.205840 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.741 6.741 2 C 0.463 3.537 3 O -0.742 6.742 4 C -0.139 4.139 5 H 0.087 0.913 6 C -0.095 4.095 7 C -0.105 4.105 8 C -0.102 4.102 9 C -0.097 4.097 10 H 0.132 0.868 11 C 0.526 3.474 12 O -0.578 6.578 13 N -0.712 5.712 14 C 0.156 3.844 15 C -0.039 4.039 16 C -0.057 4.057 17 C -0.027 4.027 18 C -0.101 4.101 19 C 0.321 3.679 20 F -0.221 7.221 21 F -0.160 7.160 22 F -0.160 7.160 23 F -0.153 7.153 24 F -0.170 7.170 25 C -0.105 4.105 26 C -0.062 4.062 27 H 0.048 0.952 28 H 0.029 0.971 29 H 0.087 0.913 30 H 0.085 0.915 31 H 0.114 0.886 32 H 0.049 0.951 33 H 0.421 0.579 34 H 0.076 0.924 35 H 0.113 0.887 36 H 0.208 0.792 37 H 0.230 0.770 38 H 0.188 0.812 39 H 0.167 0.833 40 H 0.025 0.975 41 H 0.041 0.959 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 28.060 -21.694 3.426 35.633 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 -0.660 6.660 2 C 0.303 3.697 3 O -0.661 6.661 4 C -0.159 4.159 5 H 0.105 0.895 6 C -0.133 4.133 7 C -0.142 4.142 8 C -0.140 4.140 9 C -0.118 4.118 10 H 0.150 0.850 11 C 0.314 3.686 12 O -0.457 6.457 13 N -0.367 5.367 14 C 0.033 3.967 15 C -0.040 4.040 16 C -0.074 4.074 17 C -0.043 4.043 18 C -0.119 4.119 19 C 0.317 3.683 20 F -0.221 7.221 21 F -0.159 7.159 22 F -0.159 7.159 23 F -0.151 7.151 24 F -0.168 7.168 25 C -0.123 4.123 26 C -0.100 4.100 27 H 0.066 0.934 28 H 0.048 0.952 29 H 0.106 0.894 30 H 0.104 0.896 31 H 0.132 0.868 32 H 0.068 0.932 33 H 0.259 0.741 34 H 0.094 0.906 35 H 0.131 0.869 36 H 0.225 0.775 37 H 0.247 0.753 38 H 0.205 0.795 39 H 0.184 0.816 40 H 0.044 0.956 41 H 0.059 0.941 Dipole moment (debyes) X Y Z Total from point charges 28.082 -20.546 3.102 34.933 hybrid contribution -0.956 -0.698 -1.620 2.006 sum 27.126 -21.244 1.482 34.486 Atomic orbital electron populations 1.90543 1.20305 1.91749 1.63423 1.19541 0.86196 0.89160 0.74794 1.90561 1.74445 1.37852 1.63279 1.21853 0.96500 0.96898 1.00652 0.89535 1.21280 0.98274 0.95325 0.98415 1.21538 0.95447 0.94803 1.02406 1.21567 0.95901 0.98036 0.98486 1.21378 0.91426 0.96370 1.02581 0.85040 1.20740 0.85716 0.83479 0.78690 1.90745 1.77143 1.28300 1.49476 1.45805 1.18179 1.13754 1.58973 1.20370 0.84034 0.92478 0.99775 1.19866 0.99349 0.93257 0.91531 1.22328 0.90461 0.97579 0.97061 1.22128 0.98767 0.89156 0.94266 1.22381 0.96581 1.05022 0.87891 1.27670 1.05249 0.72100 0.63277 2.00000 1.68456 1.64904 1.88724 1.99918 1.43817 1.89654 1.82486 1.99921 1.51585 1.65893 1.98462 1.99919 1.82776 1.71815 1.60629 1.99921 1.87960 1.40513 1.88444 1.21729 1.00696 0.88079 1.01791 1.20866 0.94181 0.96458 0.98529 0.93354 0.95166 0.89396 0.89634 0.86806 0.93180 0.74120 0.90569 0.86912 0.77541 0.75323 0.79507 0.81595 0.95578 0.94054 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 385. 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 -0.74 -55.25 17.07 19.05 0.33 -54.93 16 2 C 0.46 31.63 7.55 71.23 0.54 32.17 16 3 O -0.74 -56.11 17.08 19.04 0.33 -55.79 16 4 C -0.14 -6.72 2.65 -11.54 -0.03 -6.76 16 5 H 0.09 3.76 8.14 -2.38 -0.02 3.74 16 6 C -0.10 -3.87 4.80 30.60 0.15 -3.73 16 7 C -0.10 -2.58 5.92 30.60 0.18 -2.39 16 8 C -0.10 -2.14 5.10 30.59 0.16 -1.98 16 9 C -0.10 -2.45 2.53 -11.53 -0.03 -2.48 16 10 H 0.13 2.45 8.14 -2.38 -0.02 2.43 16 11 C 0.53 12.25 7.15 87.66 0.63 12.88 16 12 O -0.58 -20.04 15.98 -3.02 -0.05 -20.08 16 13 N -0.71 -7.16 5.44 -466.80 -2.54 -9.70 16 14 C 0.16 0.97 5.80 85.63 0.50 1.46 16 15 C -0.04 -0.01 5.25 -19.86 -0.10 -0.11 16 16 C -0.06 0.43 9.70 22.27 0.22 0.65 16 17 C -0.03 0.24 10.05 22.27 0.22 0.46 16 18 C -0.10 -0.04 8.62 22.27 0.19 0.15 16 19 C 0.32 3.22 4.82 22.27 0.11 3.33 16 20 F -0.22 -8.25 16.67 44.97 0.75 -7.50 16 21 F -0.16 -4.08 15.31 44.97 0.69 -3.39 16 22 F -0.16 -4.47 15.31 44.97 0.69 -3.78 16 23 F -0.15 -3.83 15.32 44.97 0.69 -3.14 16 24 F -0.17 -4.84 15.31 44.97 0.69 -4.15 16 25 C -0.10 -0.69 8.28 22.27 0.18 -0.51 16 26 C -0.06 -2.66 3.38 30.61 0.10 -2.56 16 27 H 0.05 2.12 7.85 -2.39 -0.02 2.10 16 28 H 0.03 1.33 8.14 -2.39 -0.02 1.31 16 29 H 0.09 1.76 8.14 -2.39 -0.02 1.74 16 30 H 0.09 1.76 8.14 -2.39 -0.02 1.74 16 31 H 0.11 1.22 7.56 -2.39 -0.02 1.20 16 32 H 0.05 1.25 8.14 -2.39 -0.02 1.23 16 33 H 0.42 1.34 7.88 -92.70 -0.73 0.61 16 34 H 0.08 0.78 8.09 -2.39 -0.02 0.76 16 35 H 0.11 0.52 8.09 -2.39 -0.02 0.50 16 36 H 0.21 -2.79 8.06 -2.91 -0.02 -2.81 16 37 H 0.23 -4.03 8.06 -2.91 -0.02 -4.06 16 38 H 0.19 -0.07 7.40 -2.91 -0.02 -0.09 16 39 H 0.17 1.66 7.40 -2.91 -0.02 1.64 16 40 H 0.03 1.26 8.10 -2.39 -0.02 1.24 16 41 H 0.04 1.99 7.81 -2.39 -0.02 1.98 16 Total: -1.00 -120.17 360.24 3.52 -116.64 By element: Atomic # 1 Polarization: 16.30 SS G_CDS: -1.05 Total: 15.25 kcal Atomic # 6 Polarization: 27.57 SS G_CDS: 3.01 Total: 30.57 kcal Atomic # 7 Polarization: -7.16 SS G_CDS: -2.54 Total: -9.70 kcal Atomic # 8 Polarization: -131.40 SS G_CDS: 0.60 Total: -130.80 kcal Atomic # 9 Polarization: -25.47 SS G_CDS: 3.50 Total: -21.97 kcal Total: -120.17 3.52 -116.64 kcal The number of atoms in the molecule is 41 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. REAL300000721131.mol2 42 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 286.724 kcal (2) G-P(sol) polarization free energy of solvation -120.165 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 166.559 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.524 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -116.641 kcal (6) G-S(sol) free energy of system = (1) + (5) 170.083 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 22.82 seconds