Wall clock time and date at job start Mon Jan 13 2020 21:09:21 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 1.21290 * 1 3 3 C 1.50698 * 119.99865 * 2 1 4 4 C 1.52995 * 109.47406 * 359.97438 * 3 2 1 5 5 C 1.52995 * 109.47195 * 179.97438 * 4 3 2 6 6 C 1.50702 * 109.47387 * 179.97438 * 5 4 3 7 7 N 1.32104 * 126.53714 * 270.31671 * 6 5 4 8 8 N 1.28934 * 107.64534 * 179.97438 * 7 6 5 9 9 N 1.28787 * 108.89212 * 0.02562 * 8 7 6 10 10 N 1.28943 * 108.89141 * 359.75093 * 9 8 7 11 11 N 1.34777 * 119.99668 * 179.71962 * 2 1 3 12 12 C 1.39922 * 120.00284 * 355.36985 * 11 2 1 13 13 C 1.38848 * 120.07481 * 35.33312 * 12 11 2 14 14 C 1.38131 * 119.93343 * 179.97438 * 13 12 11 15 15 C 1.38262 * 120.06987 * 0.02562 * 14 13 12 16 16 C 1.38306 * 120.13834 * 359.97438 * 15 14 13 17 Xx 1.80999 * 119.96279 * 180.02562 * 16 15 14 18 17 F 7.80806 * 98.77554 * 159.85263 * 2 1 3 19 18 F 1.61008 * 90.00026 * 315.00324 * 17 16 15 20 19 F 1.60994 * 90.00288 * 135.00271 * 17 16 15 21 20 F 1.61001 * 90.00101 * 45.00004 * 17 16 15 22 21 F 1.60999 * 90.00213 * 225.00532 * 17 16 15 23 22 C 1.38092 * 120.07176 * 359.74725 * 16 15 14 24 23 H 1.09000 * 109.46958 * 120.00106 * 3 2 1 25 24 H 1.09007 * 109.46787 * 239.99289 * 3 2 1 26 25 H 1.09000 * 109.47074 * 300.00521 * 4 3 2 27 26 H 1.09001 * 109.46678 * 60.00154 * 4 3 2 28 27 H 1.09000 * 109.47538 * 300.00240 * 5 4 3 29 28 H 1.09001 * 109.47179 * 60.00464 * 5 4 3 30 29 H 0.97007 * 119.99715 * 175.36195 * 11 2 1 31 30 H 1.08004 * 120.03303 * 359.95603 * 13 12 11 32 31 H 1.07997 * 119.96478 * 180.02562 * 14 13 12 33 32 H 1.07995 * 119.92893 * 179.97438 * 15 14 13 34 33 H 1.08001 * 120.03146 * 179.97438 * 23 16 15 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 1.2129 0.0000 0.0000 3 6 1.9664 1.3051 0.0000 4 6 0.9722 2.4680 -0.0006 5 6 1.7372 3.7930 0.0000 6 6 0.7579 4.9385 -0.0013 7 7 0.2436 5.5323 -1.0633 8 7 -0.5482 6.4608 -0.6469 9 7 -0.5440 6.4658 0.6409 10 7 0.2464 5.5370 1.0595 11 7 1.8867 -1.1672 0.0057 12 6 1.1905 -2.3765 0.1094 13 6 -0.0518 -2.5182 -0.4943 14 6 -0.7363 -3.7135 -0.3905 15 6 -0.1859 -4.7681 0.3142 16 6 1.0514 -4.6301 0.9167 17 9 2.4041 -7.2445 2.6579 18 9 0.3475 -6.2755 2.5494 19 9 3.1879 -5.7526 1.1255 20 9 1.3564 -7.0183 0.6482 21 9 2.1791 -5.0099 3.0268 22 6 1.7433 -3.4397 0.8118 23 1 2.5930 1.3628 0.8900 24 1 2.5931 1.3627 -0.8900 25 1 0.3458 2.4100 -0.8908 26 1 0.3452 2.4104 0.8892 27 1 2.3632 3.8507 0.8904 28 1 2.3644 3.8508 -0.8896 29 1 2.8544 -1.1689 -0.0622 30 1 -0.4826 -1.6945 -1.0443 31 1 -1.7024 -3.8244 -0.8602 32 1 -0.7232 -5.7014 0.3943 33 1 2.7092 -3.3326 1.2829 RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300020017530.mol2 34 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 21:09:21 Heat of formation + Delta-G solvation = 376.398101 kcal Electronic energy + Delta-G solvation = -28230.731594 eV Core-core repulsion = 22915.583043 eV Total energy + Delta-G solvation = -5315.148550 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 324.093 amu Computer time = 17.90 seconds Orbital eigenvalues (eV) -44.58071 -44.34074 -43.80163 -43.69977 -43.58651 -43.32211 -42.09611 -40.17805 -36.38566 -35.91173 -32.85295 -32.53778 -32.37663 -31.10671 -28.38827 -24.85615 -24.24705 -22.99722 -22.93672 -21.39581 -21.33429 -19.06359 -18.11695 -17.84066 -17.18631 -16.48894 -16.38119 -16.05852 -15.48707 -15.42092 -15.32488 -15.04214 -14.98671 -14.95154 -14.80722 -14.27566 -14.26772 -14.09291 -14.01876 -13.99167 -13.57330 -13.45305 -13.40826 -13.29767 -13.22680 -13.11302 -13.04412 -12.47964 -12.42856 -12.28515 -12.10027 -11.96401 -11.54677 -11.26332 -11.15935 -11.05561 -10.75654 -10.67602 -10.66290 -9.88429 -9.83860 -5.23763 -4.83642 -3.09016 -0.68409 -0.53470 1.31834 1.58425 2.00593 2.15443 2.24533 2.80171 3.14498 3.27856 3.44260 3.63005 3.70566 3.81475 4.07758 4.17901 4.27223 4.42230 4.51569 4.63070 4.68501 4.74230 4.77224 4.87186 4.92611 5.03553 5.22215 5.44362 5.54096 5.65829 6.04263 6.12393 6.32961 6.87576 9.05213 Molecular weight = 324.09amu Principal moments of inertia in cm(-1) A = 0.029170 B = 0.002257 C = 0.002211 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 959.656646 B =12405.163370 C =12659.568190 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.544 6.544 2 C 0.524 3.476 3 C -0.123 4.123 4 C -0.086 4.086 5 C -0.001 4.001 6 C 0.063 3.937 7 N -0.411 5.411 8 N -0.224 5.224 9 N -0.225 5.225 10 N -0.413 5.413 11 N -0.655 5.655 12 C 0.209 3.791 13 C -0.108 4.108 14 C -0.013 4.013 15 C -0.123 4.123 16 C 0.372 3.628 17 F -0.072 7.072 18 F -0.115 7.115 19 F -0.210 7.210 20 F -0.243 7.243 21 F -0.228 7.228 22 C -0.152 4.152 23 H 0.135 0.865 24 H 0.142 0.858 25 H 0.047 0.953 26 H 0.041 0.959 27 H 0.092 0.908 28 H 0.096 0.904 29 H 0.441 0.559 30 H 0.178 0.822 31 H 0.226 0.774 32 H 0.192 0.808 33 H 0.188 0.812 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.909 -26.539 -3.768 27.449 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 -0.420 6.420 2 C 0.315 3.685 3 C -0.162 4.162 4 C -0.125 4.125 5 C -0.042 4.042 6 C -0.220 4.220 7 N -0.275 5.275 8 N -0.216 5.216 9 N -0.217 5.217 10 N -0.277 5.277 11 N -0.302 5.302 12 C 0.112 3.888 13 C -0.128 4.128 14 C -0.031 4.031 15 C -0.141 4.141 16 C 0.366 3.634 17 F -0.072 7.072 18 F -0.114 7.114 19 F -0.209 7.209 20 F -0.242 7.242 21 F -0.226 7.226 22 C -0.172 4.172 23 H 0.153 0.847 24 H 0.160 0.840 25 H 0.066 0.934 26 H 0.060 0.940 27 H 0.111 0.889 28 H 0.114 0.886 29 H 0.282 0.718 30 H 0.195 0.805 31 H 0.242 0.758 32 H 0.209 0.791 33 H 0.205 0.795 Dipole moment (debyes) X Y Z Total from point charges 4.363 -25.512 -3.782 26.158 hybrid contribution 1.419 -1.395 0.994 2.224 sum 5.782 -26.907 -2.788 27.662 Atomic orbital electron populations 1.90755 1.15861 1.87346 1.48000 1.21455 0.88022 0.85772 0.73262 1.21697 0.98594 0.87210 1.08695 1.21096 0.97595 0.92364 1.01487 1.19713 0.93234 0.87151 1.04082 1.26494 1.05267 1.03799 0.86452 1.74539 1.12884 1.08990 1.31042 1.77873 1.19382 1.18216 1.06151 1.77883 1.19426 1.18295 1.06129 1.74552 1.13081 1.08860 1.31193 1.43622 1.12635 1.01879 1.72084 1.17293 0.93351 0.84569 0.93546 1.22247 0.93343 0.99776 0.97425 1.21832 1.01031 0.86491 0.93715 1.22280 0.91222 1.04788 0.95805 1.26909 0.86351 0.58215 0.91938 1.99964 1.98997 1.55105 1.53105 1.99951 1.92072 1.65375 1.54019 1.99912 1.92258 1.66590 1.62100 1.99927 1.93331 1.94765 1.36150 1.99931 1.52955 1.72796 1.96929 1.21330 1.06262 0.87468 1.02113 0.84679 0.84031 0.93399 0.94026 0.88948 0.88580 0.71771 0.80513 0.75752 0.79107 0.79540 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 379. 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 -0.54 -12.28 13.43 -3.06 -0.04 -12.32 16 2 C 0.52 7.22 7.67 87.66 0.67 7.89 16 3 C -0.12 -1.53 5.70 29.85 0.17 -1.35 16 4 C -0.09 -2.39 4.49 30.59 0.14 -2.25 16 5 C 0.00 -0.05 5.84 29.85 0.17 0.13 16 6 C 0.06 3.28 7.62 138.59 1.06 4.34 16 7 N -0.41 -24.01 12.43 -51.29 -0.64 -24.65 16 8 N -0.22 -14.23 13.47 37.02 0.50 -13.73 16 9 N -0.23 -14.36 13.47 37.02 0.50 -13.86 16 10 N -0.41 -24.35 12.43 -51.29 -0.64 -24.99 16 11 N -0.65 -4.16 5.34 -303.51 -1.62 -5.78 16 12 C 0.21 1.73 6.29 38.15 0.24 1.97 16 13 C -0.11 -0.75 8.70 22.39 0.19 -0.56 16 14 C -0.01 -0.03 10.04 22.25 0.22 0.19 16 15 C -0.12 -0.90 8.62 22.29 0.19 -0.71 16 16 C 0.37 5.43 4.82 22.25 0.11 5.53 16 17 F -0.07 -2.40 16.66 44.97 0.75 -1.65 16 18 F -0.11 -3.00 15.30 44.97 0.69 -2.31 16 19 F -0.21 -5.96 15.30 44.97 0.69 -5.27 16 20 F -0.24 -6.72 15.31 44.97 0.69 -6.03 16 21 F -0.23 -6.61 15.31 44.97 0.69 -5.93 16 22 C -0.15 -1.59 8.54 22.39 0.19 -1.40 16 23 H 0.14 0.96 8.14 -2.39 -0.02 0.94 16 24 H 0.14 0.80 8.14 -2.38 -0.02 0.78 16 25 H 0.05 1.55 8.10 -2.39 -0.02 1.53 16 26 H 0.04 1.40 8.10 -2.39 -0.02 1.38 16 27 H 0.09 2.66 8.14 -2.39 -0.02 2.64 16 28 H 0.10 2.70 8.14 -2.39 -0.02 2.68 16 29 H 0.44 -0.41 8.82 -92.70 -0.82 -1.22 16 30 H 0.18 1.60 6.24 -2.91 -0.02 1.58 16 31 H 0.23 -1.31 8.06 -2.91 -0.02 -1.33 16 32 H 0.19 1.03 7.39 -2.91 -0.02 1.00 16 33 H 0.19 1.80 7.39 -2.91 -0.02 1.78 16 Total: -1.00 -94.89 313.45 3.90 -90.99 By element: Atomic # 1 Polarization: 12.78 SS G_CDS: -1.02 Total: 11.76 kcal Atomic # 6 Polarization: 10.42 SS G_CDS: 3.36 Total: 13.78 kcal Atomic # 7 Polarization: -81.12 SS G_CDS: -1.90 Total: -83.01 kcal Atomic # 8 Polarization: -12.28 SS G_CDS: -0.04 Total: -12.32 kcal Atomic # 9 Polarization: -24.69 SS G_CDS: 3.50 Total: -21.19 kcal Total: -94.89 3.90 -90.99 kcal The number of atoms in the molecule is 33 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. REAL300020017530.mol2 34 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 467.388 kcal (2) G-P(sol) polarization free energy of solvation -94.894 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 372.494 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.904 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -90.990 kcal (6) G-S(sol) free energy of system = (1) + (5) 376.398 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.90 seconds