Wall clock time and date at job start Mon Jan 13 2020 19:30:08 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 1.53006 * 1 3 3 C 1.52999 * 109.46623 * 2 1 4 4 C 1.50704 * 109.47295 * 65.00435 * 3 2 1 5 5 O 1.21919 * 120.00080 * 59.98898 * 4 3 2 6 6 O 1.21926 * 119.99527 * 239.99866 * 4 3 2 7 7 C 1.50707 * 109.47009 * 184.99986 * 3 2 1 8 8 O 1.21285 * 119.99764 * 359.97438 * 7 3 2 9 9 N 1.34773 * 120.00090 * 180.02562 * 7 3 2 10 10 C 1.46496 * 120.00001 * 359.97438 * 9 7 3 11 11 C 1.46504 * 119.99903 * 179.97438 * 9 7 3 12 12 C 1.50701 * 109.46727 * 89.99806 * 11 9 7 13 13 C 1.38209 * 120.00312 * 270.27447 * 12 11 9 14 14 C 1.38263 * 120.00000 * 180.02562 * 13 12 11 15 15 C 1.38207 * 119.99880 * 359.97263 * 14 13 12 16 16 C 1.38249 * 120.00436 * 359.97438 * 15 14 13 17 Xx 1.81002 * 120.00485 * 179.97438 * 16 15 14 18 17 F 9.09049 * 142.87617 * 106.74606 * 3 1 2 19 18 F 1.61001 * 89.99962 * 314.99872 * 17 16 15 20 19 F 1.60997 * 90.00204 * 134.99593 * 17 16 15 21 20 F 1.61003 * 89.99991 * 44.99729 * 17 16 15 22 21 F 1.60996 * 90.00174 * 224.99876 * 17 16 15 23 22 C 1.38213 * 120.00052 * 359.81094 * 16 15 14 24 23 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 25 24 H 1.08993 * 109.46955 * 300.00075 * 1 2 3 26 25 H 1.09000 * 109.47050 * 59.99904 * 1 2 3 27 26 H 1.09000 * 109.47050 * 120.00096 * 2 1 3 28 27 H 1.09001 * 109.46801 * 240.00208 * 2 1 3 29 28 H 1.08994 * 109.47465 * 305.00017 * 3 2 1 30 29 H 1.09006 * 109.46879 * 90.00010 * 10 9 7 31 30 H 1.09001 * 109.46919 * 209.99910 * 10 9 7 32 31 H 1.08999 * 109.47309 * 330.00302 * 10 9 7 33 32 H 1.08991 * 109.47260 * 209.99680 * 11 9 7 34 33 H 1.08998 * 109.46952 * 330.00277 * 11 9 7 35 34 H 1.07998 * 120.00111 * 359.97438 * 13 12 11 36 35 H 1.07999 * 119.99774 * 179.97438 * 14 13 12 37 36 H 1.08004 * 119.99828 * 179.97438 * 15 14 13 38 37 H 1.08005 * 120.00706 * 180.02562 * 23 16 15 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 1.5301 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 1.6413 2.1163 1.2878 5 8 2.0253 1.6680 2.3546 6 8 0.9346 3.1096 1.2627 7 6 3.5419 1.4444 -0.1238 8 8 4.1451 0.3952 -0.2037 9 7 4.2149 2.6119 -0.1448 10 6 3.4863 3.8792 -0.0477 11 6 5.6750 2.6137 -0.2646 12 6 6.0593 2.6559 -1.7212 13 6 6.2287 1.4789 -2.4256 14 6 6.5818 1.5176 -3.7618 15 6 6.7649 2.7333 -4.3932 16 6 6.5945 3.9107 -3.6889 17 9 7.0452 6.9181 -5.2538 18 9 8.1849 4.9466 -5.1942 19 9 5.4852 6.0591 -3.8370 20 9 5.9841 4.9765 -5.7769 21 9 7.6860 6.0292 -3.2543 22 6 6.2372 3.8721 -2.3543 23 1 -0.3633 -1.0277 -0.0005 24 1 -0.3633 0.5138 0.8899 25 1 -0.3633 0.5138 -0.8900 26 1 1.8934 -0.5138 0.8900 27 1 1.8933 -0.5138 -0.8900 28 1 1.6053 1.9816 -0.8417 29 1 3.3897 4.1634 1.0002 30 1 4.0323 4.6542 -0.5856 31 1 2.4949 3.7628 -0.4855 32 1 6.0802 3.4887 0.2435 33 1 6.0780 1.7095 0.1915 34 1 6.0859 0.5289 -1.9321 35 1 6.7145 0.5979 -4.3121 36 1 7.0412 2.7636 -5.4368 37 1 6.1036 4.7919 -1.8041 RHF calculation, no. of doubly occupied orbitals= 63 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300005947772.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 19:30:08 Heat of formation + Delta-G solvation = 196.110429 kcal Electronic energy + Delta-G solvation = -31410.346413 eV Core-core repulsion = 25968.171543 eV Total energy + Delta-G solvation = -5442.174870 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 328.111 amu Computer time = 34.12 seconds Orbital eigenvalues (eV) -44.34869 -44.19894 -44.15384 -44.05072 -43.49324 -41.77557 -40.84908 -39.24915 -36.92509 -35.02636 -34.84550 -33.50963 -32.46002 -29.74311 -28.41039 -26.78820 -24.04862 -23.39576 -22.84304 -21.20388 -19.53052 -18.39540 -17.97589 -17.47920 -17.23401 -16.95621 -16.39879 -15.87313 -15.59464 -15.50984 -15.20269 -15.14348 -14.95019 -14.80670 -14.69045 -14.55137 -14.25467 -14.15397 -14.12627 -14.10795 -13.99808 -13.91898 -13.86662 -13.58619 -13.57703 -13.46887 -13.43581 -13.30266 -13.13728 -12.74400 -12.62500 -12.25168 -12.16123 -11.89392 -11.83223 -11.36719 -11.06638 -10.77699 -10.57496 -10.32091 -10.21488 -9.91158 -9.53360 -5.21931 -4.76244 -3.13743 -0.70549 -0.52773 1.48756 1.70713 2.19537 2.69778 2.92963 2.96615 3.36327 3.45975 3.60050 3.68565 3.84260 3.98204 4.11035 4.13418 4.19111 4.33669 4.35851 4.46325 4.48770 4.52993 4.62241 4.70701 4.73917 4.88114 4.92321 4.95144 5.03779 5.07254 5.26535 5.34415 5.40961 6.10386 7.02217 8.01680 8.35347 Molecular weight = 328.11amu Principal moments of inertia in cm(-1) A = 0.018489 B = 0.003676 C = 0.003476 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1514.060825 B = 7614.705944 C = 8053.078428 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.143 4.143 2 C -0.083 4.083 3 C -0.179 4.179 4 C 0.505 3.495 5 O -0.729 6.729 6 O -0.719 6.719 7 C 0.545 3.455 8 O -0.552 6.552 9 N -0.611 5.611 10 C 0.083 3.917 11 C 0.147 3.853 12 C -0.044 4.044 13 C -0.073 4.073 14 C -0.028 4.028 15 C -0.102 4.102 16 C 0.327 3.673 17 F -0.220 7.220 18 F -0.152 7.152 19 F -0.167 7.167 20 F -0.161 7.161 21 F -0.161 7.161 22 C -0.105 4.105 23 H 0.082 0.918 24 H 0.018 0.982 25 H 0.067 0.933 26 H 0.042 0.958 27 H 0.089 0.911 28 H 0.102 0.898 29 H 0.035 0.965 30 H 0.102 0.898 31 H 0.067 0.933 32 H 0.121 0.879 33 H 0.118 0.882 34 H 0.181 0.819 35 H 0.228 0.772 36 H 0.194 0.806 37 H 0.176 0.824 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.912 -6.488 -13.209 19.578 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 -0.200 4.200 2 C -0.121 4.121 3 C -0.203 4.203 4 C 0.343 3.657 5 O -0.647 6.647 6 O -0.637 6.637 7 C 0.334 3.666 8 O -0.431 6.431 9 N -0.343 5.343 10 C -0.060 4.060 11 C 0.025 3.975 12 C -0.045 4.045 13 C -0.091 4.091 14 C -0.045 4.045 15 C -0.120 4.120 16 C 0.323 3.677 17 F -0.220 7.220 18 F -0.151 7.151 19 F -0.166 7.166 20 F -0.160 7.160 21 F -0.159 7.159 22 C -0.123 4.123 23 H 0.101 0.899 24 H 0.037 0.963 25 H 0.086 0.914 26 H 0.061 0.939 27 H 0.107 0.893 28 H 0.120 0.880 29 H 0.054 0.946 30 H 0.121 0.879 31 H 0.086 0.914 32 H 0.139 0.861 33 H 0.136 0.864 34 H 0.198 0.802 35 H 0.245 0.755 36 H 0.211 0.789 37 H 0.193 0.807 Dipole moment (debyes) X Y Z Total from point charges 13.097 -6.866 -12.843 19.586 hybrid contribution -0.163 1.907 -0.358 1.947 sum 12.934 -4.959 -13.201 19.135 Atomic orbital electron populations 1.21714 0.94918 1.02430 1.00964 1.21069 0.96190 0.92574 1.02240 1.22533 0.93601 1.01457 1.02663 1.18230 0.78714 0.82031 0.86728 1.90637 1.65967 1.72705 1.35354 1.90633 1.48395 1.33783 1.90840 1.20254 0.89376 0.83280 0.73654 1.90513 1.70153 1.31217 1.51253 1.47865 1.07109 1.06531 1.72825 1.21898 0.97648 0.84896 1.01533 1.20716 0.79506 1.07417 0.89833 1.20507 0.98732 0.87949 0.97326 1.22222 0.92331 0.99793 0.94767 1.22041 0.95138 0.93847 0.93471 1.22282 1.00319 0.83974 1.05381 1.27727 1.10982 0.45119 0.83905 2.00000 1.96415 1.79504 1.46039 1.99918 1.84790 1.63710 1.66656 1.99921 1.81040 1.92929 1.42700 1.99917 1.99382 1.64115 1.52555 1.99921 1.99460 1.92798 1.23735 1.21718 0.99719 1.01116 0.89742 0.89906 0.96255 0.91441 0.93901 0.89278 0.87978 0.94595 0.87926 0.91410 0.86067 0.86446 0.80181 0.75530 0.78944 0.80688 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 750. 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 -0.14 -5.20 9.73 71.98 0.70 -4.50 16 2 C -0.08 -3.29 4.71 30.60 0.14 -3.15 16 3 C -0.18 -7.97 1.79 -12.28 -0.02 -8.00 16 4 C 0.51 29.68 4.09 71.24 0.29 29.97 16 5 O -0.73 -48.87 17.62 19.06 0.34 -48.53 16 6 O -0.72 -46.08 16.90 19.04 0.32 -45.76 16 7 C 0.54 20.94 6.97 87.66 0.61 21.56 16 8 O -0.55 -20.65 15.01 -3.05 -0.05 -20.70 16 9 N -0.61 -19.14 2.86 -851.13 -2.43 -21.57 16 10 C 0.08 2.75 8.92 127.77 1.14 3.89 16 11 C 0.15 2.95 5.53 85.63 0.47 3.42 16 12 C -0.04 -0.64 5.46 -19.86 -0.11 -0.75 16 13 C -0.07 -0.72 9.70 22.27 0.22 -0.50 16 14 C -0.03 -0.12 10.05 22.27 0.22 0.10 16 15 C -0.10 -1.05 8.62 22.26 0.19 -0.86 16 16 C 0.33 6.17 4.82 22.27 0.11 6.28 16 17 F -0.22 -9.11 16.66 44.97 0.75 -8.36 16 18 F -0.15 -4.59 15.32 44.97 0.69 -3.90 16 19 F -0.17 -5.78 15.30 44.97 0.69 -5.10 16 20 F -0.16 -5.12 15.30 44.97 0.69 -4.43 16 21 F -0.16 -5.24 15.33 44.97 0.69 -4.55 16 22 C -0.10 -1.76 8.28 22.27 0.18 -1.58 16 23 H 0.08 2.41 8.14 -2.39 -0.02 2.39 16 24 H 0.02 0.82 7.38 -2.39 -0.02 0.81 16 25 H 0.07 2.17 8.14 -2.39 -0.02 2.15 16 26 H 0.04 1.93 7.97 -2.39 -0.02 1.91 16 27 H 0.09 2.93 7.96 -2.39 -0.02 2.91 16 28 H 0.10 4.20 7.38 -2.39 -0.02 4.19 16 29 H 0.04 1.42 7.84 -2.38 -0.02 1.40 16 30 H 0.10 2.44 8.07 -2.39 -0.02 2.42 16 31 H 0.07 2.57 5.65 -2.39 -0.01 2.55 16 32 H 0.12 1.88 8.02 -2.39 -0.02 1.86 16 33 H 0.12 2.34 7.37 -2.39 -0.02 2.32 16 34 H 0.18 1.75 7.56 -2.91 -0.02 1.73 16 35 H 0.23 -1.12 8.06 -2.91 -0.02 -1.14 16 36 H 0.19 1.48 7.40 -2.91 -0.02 1.46 16 37 H 0.18 3.01 7.40 -2.91 -0.02 2.99 16 Total: -1.00 -92.61 333.27 5.55 -87.07 By element: Atomic # 1 Polarization: 30.22 SS G_CDS: -0.29 Total: 29.94 kcal Atomic # 6 Polarization: 41.74 SS G_CDS: 4.15 Total: 45.89 kcal Atomic # 7 Polarization: -19.14 SS G_CDS: -2.43 Total: -21.57 kcal Atomic # 8 Polarization: -115.60 SS G_CDS: 0.61 Total: -114.99 kcal Atomic # 9 Polarization: -29.84 SS G_CDS: 3.50 Total: -26.34 kcal Total: -92.61 5.55 -87.07 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. REAL300005947772.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 283.177 kcal (2) G-P(sol) polarization free energy of solvation -92.615 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 190.563 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 5.548 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -87.067 kcal (6) G-S(sol) free energy of system = (1) + (5) 196.110 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 34.12 seconds