Wall clock time and date at job start Mon Jan 13 2020 17:24:06 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 1.21928 * 1 3 3 O 1.21923 * 119.99601 * 2 1 4 4 C 1.50702 * 119.99767 * 179.72220 * 2 1 3 5 5 C 1.52995 * 110.01480 * 271.39191 * 4 2 1 6 6 C 1.50696 * 109.47108 * 59.30219 * 5 4 2 7 7 O 1.21284 * 120.00229 * 359.97438 * 6 5 4 8 8 N 1.34786 * 119.99875 * 179.97438 * 6 5 4 9 9 C 1.39919 * 119.99901 * 175.36296 * 8 6 5 10 10 C 1.38853 * 120.07169 * 35.33866 * 9 8 6 11 11 C 1.38138 * 119.93034 * 180.02562 * 10 9 8 12 12 C 1.38258 * 120.06808 * 0.02562 * 11 10 9 13 13 C 1.38300 * 120.14400 * 0.02562 * 12 11 10 14 Xx 1.81001 * 119.96636 * 179.97438 * 13 12 11 15 14 F 8.96547 * 93.96889 * 134.20394 * 5 1 2 16 15 F 1.61002 * 89.99846 * 314.99949 * 14 13 12 17 16 F 1.61002 * 90.00153 * 134.99949 * 14 13 12 18 17 F 1.61001 * 89.99860 * 44.99709 * 14 13 12 19 18 F 1.60995 * 90.00154 * 224.99998 * 14 13 12 20 19 C 1.38095 * 120.06954 * 359.67783 * 13 12 11 21 20 C 1.54259 * 110.03351 * 32.83697 * 4 2 1 22 21 C 1.54891 * 104.19953 * 95.67127 * 21 4 2 23 22 C 1.54892 * 102.74410 * 37.94054 * 22 21 4 24 23 C 1.53874 * 110.02851 * 150.00000 * 4 2 1 25 24 H 1.09004 * 109.46685 * 179.30408 * 5 4 2 26 25 H 1.08998 * 109.47544 * 299.30154 * 5 4 2 27 26 H 0.97004 * 119.99963 * 355.36699 * 8 6 5 28 27 H 1.07995 * 120.03349 * 359.97438 * 10 9 8 29 28 H 1.08001 * 119.96321 * 180.02562 * 11 10 9 30 29 H 1.08004 * 119.92545 * 179.97438 * 12 11 10 31 30 H 1.08005 * 120.03462 * 180.02562 * 20 13 12 32 31 H 1.09005 * 110.48812 * 214.35218 * 21 4 2 33 32 H 1.09006 * 110.49022 * 336.99397 * 21 4 2 34 33 H 1.08998 * 110.75668 * 156.25396 * 22 21 4 35 34 H 1.08996 * 110.75840 * 279.62839 * 22 21 4 36 35 H 1.09001 * 110.48440 * 80.73695 * 23 22 21 37 36 H 1.09003 * 110.48632 * 203.37927 * 23 22 21 38 37 H 1.09000 * 110.03578 * 0.02562 * 24 4 2 39 38 H 1.09008 * 110.02956 * 121.42893 * 24 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0063 5 6 2.2043 -1.7691 1.4457 6 6 0.8767 -1.9438 2.1369 7 8 -0.1534 -1.7189 1.5374 8 7 0.8339 -2.3501 3.4214 9 6 -0.3917 -2.4191 4.0928 10 6 -1.5393 -2.7979 3.4091 11 6 -2.7479 -2.8646 4.0748 12 6 -2.8156 -2.5541 5.4203 13 6 -1.6746 -2.1754 6.1040 14 9 -1.8525 -1.4104 9.4328 15 9 -3.0917 -0.8930 7.5924 16 9 -0.4462 -2.6457 8.1383 17 9 -2.6830 -3.0707 8.1164 18 9 -0.8550 -0.4679 7.6143 19 6 -0.4623 -2.1127 5.4457 20 6 1.1824 -2.3754 -0.7744 21 6 1.7961 -2.3392 -2.1960 22 6 3.3021 -2.1143 -1.9124 23 6 3.3205 -1.1391 -0.7173 24 1 2.7386 -2.7192 1.4396 25 1 2.7953 -1.0233 1.9773 26 1 1.6528 -2.5945 3.8803 27 1 -1.4872 -3.0393 2.3578 28 1 -3.6407 -3.1595 3.5435 29 1 -3.7618 -2.6066 5.9384 30 1 0.4285 -1.8173 5.9803 31 1 1.3224 -3.3578 -0.3232 32 1 0.1237 -2.1181 -0.8093 33 1 1.6372 -3.2874 -2.7096 34 1 1.3841 -1.5119 -2.7738 35 1 3.7845 -3.0544 -1.6451 36 1 3.7906 -1.6663 -2.7779 37 1 3.4298 -0.1145 -1.0727 38 1 4.1396 -1.3899 -0.0432 RHF calculation, no. of doubly occupied orbitals= 65 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000674675.mol2 39 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 17:24:06 Heat of formation + Delta-G solvation = 200.794236 kcal Electronic energy + Delta-G solvation = -32682.685688 eV Core-core repulsion = 27112.487783 eV Total energy + Delta-G solvation = -5570.197905 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 340.111 amu Computer time = 27.67 seconds Orbital eigenvalues (eV) -44.33573 -44.19620 -44.12900 -44.03415 -43.48229 -42.14341 -40.82900 -39.43970 -37.50829 -36.11350 -34.58539 -32.81422 -32.51394 -30.99657 -29.34945 -27.20092 -24.24237 -24.02459 -22.62367 -21.53846 -21.34001 -19.34001 -18.48926 -17.99363 -17.79410 -16.98219 -16.96136 -16.29685 -15.82170 -15.49367 -15.43643 -15.21443 -15.18243 -14.93678 -14.90982 -14.79708 -14.70561 -14.41130 -14.12503 -14.10962 -14.09909 -13.97758 -13.96538 -13.85730 -13.61870 -13.56376 -13.55927 -13.26051 -13.13497 -12.25171 -12.23137 -12.03074 -11.92192 -11.84496 -11.78066 -11.62624 -11.51132 -11.39030 -11.35797 -10.92061 -10.66461 -9.91937 -9.85119 -9.74639 -9.09180 -5.21099 -4.75260 -3.19131 -0.68094 -0.51383 1.46814 1.65055 2.06987 2.81767 3.15056 3.25121 3.29002 3.48235 3.63958 3.78107 3.89155 3.97618 4.06962 4.20627 4.35064 4.40607 4.44135 4.61421 4.67127 4.70643 4.77343 4.78962 4.85275 4.92669 4.94200 5.10246 5.18054 5.26080 5.27904 5.33061 5.49399 5.64847 5.76304 6.21133 7.08531 8.39063 8.74538 Molecular weight = 340.11amu Principal moments of inertia in cm(-1) A = 0.022494 B = 0.002921 C = 0.002873 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1244.495704 B = 9582.004938 C = 9742.984361 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.704 6.704 2 C 0.476 3.524 3 O -0.760 6.760 4 C -0.115 4.115 5 C -0.107 4.107 6 C 0.493 3.507 7 O -0.480 6.480 8 N -0.661 5.661 9 C 0.217 3.783 10 C -0.111 4.111 11 C -0.009 4.009 12 C -0.121 4.121 13 C 0.352 3.648 14 F -0.220 7.220 15 F -0.153 7.153 16 F -0.167 7.167 17 F -0.151 7.151 18 F -0.170 7.170 19 C -0.156 4.156 20 C -0.092 4.092 21 C -0.127 4.127 22 C -0.111 4.111 23 C -0.109 4.109 24 H 0.148 0.852 25 H 0.092 0.908 26 H 0.435 0.565 27 H 0.175 0.825 28 H 0.230 0.770 29 H 0.196 0.804 30 H 0.185 0.815 31 H 0.085 0.915 32 H 0.045 0.955 33 H 0.092 0.908 34 H 0.025 0.975 35 H 0.100 0.900 36 H 0.063 0.937 37 H 0.030 0.970 38 H 0.086 0.914 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.229 -17.872 3.990 18.314 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 -0.619 6.619 2 C 0.315 3.685 3 O -0.682 6.682 4 C -0.118 4.118 5 C -0.146 4.146 6 C 0.281 3.719 7 O -0.349 6.349 8 N -0.310 5.310 9 C 0.119 3.881 10 C -0.131 4.131 11 C -0.026 4.026 12 C -0.139 4.139 13 C 0.346 3.654 14 F -0.220 7.220 15 F -0.152 7.152 16 F -0.165 7.165 17 F -0.150 7.150 18 F -0.169 7.169 19 C -0.176 4.176 20 C -0.130 4.130 21 C -0.165 4.165 22 C -0.148 4.148 23 C -0.147 4.147 24 H 0.166 0.834 25 H 0.111 0.889 26 H 0.276 0.724 27 H 0.192 0.808 28 H 0.246 0.754 29 H 0.213 0.787 30 H 0.202 0.798 31 H 0.103 0.897 32 H 0.064 0.936 33 H 0.111 0.889 34 H 0.044 0.956 35 H 0.118 0.882 36 H 0.081 0.919 37 H 0.049 0.951 38 H 0.104 0.896 Dipole moment (debyes) X Y Z Total from point charges -1.086 -17.331 3.402 17.695 hybrid contribution 0.487 1.091 1.855 2.207 sum -0.599 -16.240 5.257 17.080 Atomic orbital electron populations 1.90594 1.19421 1.90931 1.60936 1.19038 0.86324 0.88014 0.75119 1.90555 1.74696 1.37866 1.65041 1.21880 0.96955 0.97919 0.95008 1.21667 0.93420 1.05287 0.94254 1.21565 0.93481 0.75890 0.80996 1.90975 1.35794 1.44030 1.64118 1.43751 1.08120 1.66585 1.12508 1.17406 0.89171 0.95732 0.85794 1.22246 0.91448 0.96199 1.03214 1.21857 1.00263 0.94779 0.85744 1.22210 0.99161 1.00206 0.92317 1.27259 0.96243 1.07272 0.34582 2.00000 1.25684 1.96914 1.99400 1.99920 1.25378 1.99327 1.90579 1.99919 1.21091 1.98955 1.96556 1.99917 1.38817 1.81145 1.95135 1.99921 1.35028 1.87784 1.94126 1.21309 0.99264 1.05240 0.91801 1.22207 0.99122 0.96862 0.94800 1.22515 0.96343 1.00851 0.96770 1.22346 0.95722 0.99699 0.97012 1.22099 0.95552 0.99115 0.97935 0.83390 0.88940 0.72446 0.80810 0.75405 0.78736 0.79808 0.89661 0.93580 0.88919 0.95572 0.88192 0.91867 0.95098 0.89574 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 543. 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 -0.70 -47.95 14.09 26.30 0.37 -47.58 16 2 C 0.48 29.26 6.23 71.24 0.44 29.71 16 3 O -0.76 -53.45 16.62 19.05 0.32 -53.13 16 4 C -0.11 -4.79 0.61 -52.21 -0.03 -4.82 16 5 C -0.11 -3.18 4.39 29.85 0.13 -3.05 16 6 C 0.49 15.08 7.14 87.65 0.63 15.71 16 7 O -0.48 -19.52 9.14 19.90 0.18 -19.34 16 8 N -0.66 -12.92 5.34 -303.50 -1.62 -14.54 16 9 C 0.22 4.16 6.29 38.15 0.24 4.40 16 10 C -0.11 -1.90 8.70 22.39 0.19 -1.71 16 11 C -0.01 -0.09 10.04 22.25 0.22 0.13 16 12 C -0.12 -1.72 8.62 22.29 0.19 -1.52 16 13 C 0.35 7.71 4.82 22.25 0.11 7.81 16 14 F -0.22 -9.36 16.66 44.97 0.75 -8.61 16 15 F -0.15 -5.24 15.31 44.97 0.69 -4.55 16 16 F -0.17 -5.56 15.29 44.97 0.69 -4.87 16 17 F -0.15 -4.78 15.30 44.97 0.69 -4.09 16 18 F -0.17 -6.25 15.32 44.97 0.69 -5.57 16 19 C -0.16 -3.04 8.54 22.39 0.19 -2.85 16 20 C -0.09 -3.39 4.69 31.67 0.15 -3.24 16 21 C -0.13 -4.13 6.91 31.89 0.22 -3.91 16 22 C -0.11 -3.11 6.83 31.67 0.22 -2.89 16 23 C -0.11 -4.00 5.97 31.32 0.19 -3.81 16 24 H 0.15 2.60 8.13 -2.38 -0.02 2.58 16 25 H 0.09 2.79 8.14 -2.39 -0.02 2.77 16 26 H 0.43 4.85 8.82 -92.70 -0.82 4.04 16 27 H 0.17 3.49 6.24 -2.91 -0.02 3.47 16 28 H 0.23 0.28 8.06 -2.91 -0.02 0.26 16 29 H 0.20 2.13 7.39 -2.91 -0.02 2.11 16 30 H 0.18 3.38 7.39 -2.91 -0.02 3.36 16 31 H 0.08 2.36 7.85 -2.38 -0.02 2.34 16 32 H 0.05 2.11 6.28 -2.38 -0.01 2.09 16 33 H 0.09 2.29 8.14 -2.39 -0.02 2.27 16 34 H 0.03 1.01 8.14 -2.39 -0.02 0.99 16 35 H 0.10 2.00 8.14 -2.39 -0.02 1.98 16 36 H 0.06 1.70 8.14 -2.39 -0.02 1.68 16 37 H 0.03 1.42 6.83 -2.39 -0.02 1.40 16 38 H 0.09 2.47 7.67 -2.38 -0.02 2.45 16 Total: -1.00 -103.29 328.23 4.76 -98.53 By element: Atomic # 1 Polarization: 34.89 SS G_CDS: -1.09 Total: 33.80 kcal Atomic # 6 Polarization: 26.87 SS G_CDS: 3.09 Total: 29.96 kcal Atomic # 7 Polarization: -12.92 SS G_CDS: -1.62 Total: -14.54 kcal Atomic # 8 Polarization: -120.93 SS G_CDS: 0.87 Total: -120.06 kcal Atomic # 9 Polarization: -31.19 SS G_CDS: 3.50 Total: -27.69 kcal Total: -103.29 4.76 -98.53 kcal The number of atoms in the molecule is 38 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. REAL300000674675.mol2 39 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 299.324 kcal (2) G-P(sol) polarization free energy of solvation -103.285 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 196.039 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.755 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -98.530 kcal (6) G-S(sol) free energy of system = (1) + (5) 200.794 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 27.67 seconds