Wall clock time and date at job start Mon Jan 13 2020 18:27:53 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 1.22296 * 1 3 3 O 1.22285 * 120.00466 * 2 1 4 4 C 1.47392 * 119.99501 * 179.73197 * 2 1 3 5 5 C 1.31951 * 112.62605 * 92.68210 * 4 2 1 6 6 C 1.47796 * 118.50621 * 354.62587 * 5 4 2 7 7 O 1.21536 * 119.99381 * 5.86155 * 6 5 4 8 8 N 1.34771 * 120.00605 * 185.86516 * 6 5 4 9 9 C 1.39735 * 120.00206 * 185.10620 * 8 6 5 10 10 C 1.38898 * 120.07884 * 33.20644 * 9 8 6 11 11 C 1.38116 * 119.92819 * 180.02562 * 10 9 8 12 12 C 1.38268 * 120.07407 * 0.02562 * 11 10 9 13 13 C 1.38315 * 120.15391 * 359.97438 * 12 11 10 14 Xx 1.80999 * 119.96580 * 180.02562 * 13 12 11 15 14 F 9.00890 * 99.91067 * 230.02873 * 5 1 2 16 15 F 1.61002 * 89.99869 * 315.00371 * 14 13 12 17 16 F 1.61002 * 90.00131 * 135.00371 * 14 13 12 18 17 F 1.60999 * 89.99716 * 45.00527 * 14 13 12 19 18 F 1.60999 * 90.00284 * 225.00527 * 14 13 12 20 19 C 1.38080 * 120.07124 * 359.72865 * 13 12 11 21 20 C 1.51147 * 122.99720 * 174.60085 * 5 4 2 22 21 C 1.53034 * 109.45330 * 80.72925 * 21 5 4 23 22 C 1.52193 * 111.32615 * 323.64678 * 22 21 5 24 23 C 1.51663 * 106.94377 * 281.76585 * 23 22 21 25 24 C 1.52968 * 111.57613 * 67.25632 * 24 23 22 26 25 C 1.48646 * 112.62180 * 272.45054 * 4 2 1 27 26 H 0.97000 * 119.99821 * 5.09886 * 8 6 5 28 27 H 1.08010 * 120.03793 * 359.97438 * 10 9 8 29 28 H 1.08000 * 119.96902 * 180.02562 * 11 10 9 30 29 H 1.08007 * 119.92907 * 179.97438 * 12 11 10 31 30 H 1.08000 * 120.03537 * 180.02562 * 20 13 12 32 31 H 1.08991 * 109.47577 * 200.72662 * 21 5 4 33 32 H 1.09002 * 109.47430 * 320.73745 * 21 5 4 34 33 H 1.09003 * 109.10643 * 84.11417 * 22 21 5 35 34 H 1.08994 * 109.11362 * 203.17110 * 22 21 5 36 35 H 1.09003 * 109.95525 * 41.12839 * 23 22 21 37 36 H 1.08999 * 109.95444 * 162.40458 * 23 22 21 38 37 H 1.09003 * 109.05655 * 187.79479 * 24 23 22 39 38 H 1.09000 * 109.06326 * 306.71134 * 24 23 22 40 39 H 1.09002 * 109.70241 * 177.32669 * 25 24 23 41 40 H 1.09003 * 109.70298 * 297.92988 * 25 24 23 42 41 H 1.09007 * 109.24881 * 300.41578 * 26 4 2 43 42 H 1.08999 * 108.74424 * 59.17735 * 26 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 1.2230 0.0000 0.0000 3 8 1.8345 1.0590 0.0000 4 6 1.9598 -1.2765 0.0060 5 6 2.2629 -1.6933 -1.2087 6 6 1.7432 -0.9339 -2.3652 7 8 1.1440 0.1084 -2.1879 8 7 1.9337 -1.3973 -3.6164 9 6 1.5374 -0.6287 -4.7140 10 6 1.6046 0.7574 -4.6539 11 6 1.2116 1.5140 -5.7405 12 6 0.7512 0.8933 -6.8870 13 6 0.6830 -0.4867 -6.9504 14 9 -0.4541 -2.0121 -9.7922 15 9 -1.1360 -0.2417 -8.5313 16 9 1.2962 -2.3463 -8.3767 17 9 0.9889 -0.3095 -9.3468 18 9 -0.8286 -2.2785 -7.5612 19 6 1.0801 -1.2494 -5.8700 20 6 3.1179 -2.9118 -1.4714 21 6 2.2611 -4.1731 -1.3421 22 6 1.2288 -4.0297 -0.2330 23 6 1.9565 -4.2502 1.0793 24 6 2.9538 -3.1261 1.3652 25 6 2.1948 -1.7946 1.3793 26 1 2.3460 -2.2643 -3.7549 27 1 1.9630 1.2430 -3.7582 28 1 1.2640 2.5918 -5.6947 29 1 0.4441 1.4873 -7.7352 30 1 1.0269 -2.3269 -5.9202 31 1 3.5317 -2.8552 -2.4781 32 1 3.9307 -2.9486 -0.7460 33 1 1.7474 -4.3539 -2.2863 34 1 2.9073 -5.0224 -1.1204 35 1 0.7957 -3.0297 -0.2550 36 1 0.4458 -4.7782 -0.3546 37 1 1.2269 -4.2929 1.8880 38 1 2.4921 -5.1984 1.0344 39 1 3.4238 -3.2897 2.3350 40 1 3.7157 -3.1038 0.5861 41 1 2.7717 -1.0632 1.9454 42 1 1.2317 -1.9402 1.8683 RHF calculation, no. of doubly occupied orbitals= 70 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 REAL300000674723.mol2 43 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 18:27:53 Heat of formation + Delta-G solvation = 240.121712 kcal Electronic energy + Delta-G solvation = -36945.116328 eV Core-core repulsion = 31092.860030 eV Total energy + Delta-G solvation = -5852.256297 eV No. of doubly occupied orbitals = 70 Molecular weight (most abundant/longest-lived isotopes) = 366.127 amu Computer time = 31.30 seconds Orbital eigenvalues (eV) -44.57764 -44.36523 -43.80838 -43.67748 -43.60317 -42.46528 -41.05817 -39.41423 -38.76870 -36.29843 -34.59756 -34.05427 -33.74475 -32.57732 -31.20603 -28.67401 -27.64225 -24.92154 -24.31825 -22.83075 -22.62036 -21.58213 -20.29583 -20.06581 -18.59213 -17.84046 -17.61897 -17.20148 -16.86073 -16.42759 -15.93785 -15.73578 -15.55958 -15.44709 -15.35645 -15.32664 -15.11449 -15.01319 -14.82873 -14.58663 -14.33622 -14.27622 -14.25044 -14.02737 -14.00761 -13.81694 -13.59848 -13.53376 -13.46976 -13.41810 -13.30093 -13.15966 -13.07569 -12.64058 -12.48157 -12.42026 -12.17385 -12.13475 -12.02786 -11.56038 -11.44374 -11.18068 -11.06656 -10.82163 -10.54774 -10.21385 -10.03207 -9.92192 -9.65979 -9.31100 -5.23354 -4.84046 -3.17516 -0.73778 -0.60128 0.37406 1.53060 1.77858 2.21302 2.77153 3.08938 3.18299 3.24425 3.42599 3.57373 3.70070 3.79778 3.92893 4.06746 4.10898 4.13901 4.22649 4.27638 4.36187 4.44580 4.57773 4.63292 4.66264 4.69746 4.75219 4.85617 4.87019 5.03697 5.06672 5.15342 5.17627 5.23138 5.24694 5.34192 5.38411 5.62778 5.63449 5.75361 6.15516 6.91644 8.30033 8.50797 Molecular weight = 366.13amu Principal moments of inertia in cm(-1) A = 0.014863 B = 0.002986 C = 0.002681 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1883.412253 B = 9375.231245 C =10442.983716 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.743 6.743 2 C 0.508 3.492 3 O -0.738 6.738 4 C -0.073 4.073 5 C -0.174 4.174 6 C 0.533 3.467 7 O -0.502 6.502 8 N -0.650 5.650 9 C 0.213 3.787 10 C -0.118 4.118 11 C -0.008 4.008 12 C -0.117 4.117 13 C 0.380 3.620 14 F -0.067 7.067 15 F -0.114 7.114 16 F -0.206 7.206 17 F -0.239 7.239 18 F -0.234 7.234 19 C -0.152 4.152 20 C -0.079 4.079 21 C -0.110 4.110 22 C -0.144 4.144 23 C -0.113 4.113 24 C -0.123 4.123 25 C -0.069 4.069 26 H 0.434 0.566 27 H 0.153 0.847 28 H 0.228 0.772 29 H 0.201 0.799 30 H 0.190 0.810 31 H 0.095 0.905 32 H 0.106 0.894 33 H 0.064 0.936 34 H 0.101 0.899 35 H 0.037 0.963 36 H 0.067 0.933 37 H 0.048 0.952 38 H 0.092 0.908 39 H 0.089 0.911 40 H 0.098 0.902 41 H 0.072 0.928 42 H 0.065 0.935 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.400 -8.381 -7.520 14.668 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 -0.663 6.663 2 C 0.349 3.651 3 O -0.658 6.658 4 C -0.077 4.077 5 C -0.177 4.177 6 C 0.325 3.675 7 O -0.377 6.377 8 N -0.298 5.298 9 C 0.116 3.884 10 C -0.138 4.138 11 C -0.026 4.026 12 C -0.135 4.135 13 C 0.374 3.626 14 F -0.067 7.067 15 F -0.114 7.114 16 F -0.205 7.205 17 F -0.237 7.237 18 F -0.233 7.233 19 C -0.172 4.172 20 C -0.116 4.116 21 C -0.147 4.147 22 C -0.182 4.182 23 C -0.150 4.150 24 C -0.160 4.160 25 C -0.106 4.106 26 H 0.276 0.724 27 H 0.171 0.829 28 H 0.244 0.756 29 H 0.218 0.782 30 H 0.207 0.793 31 H 0.113 0.887 32 H 0.124 0.876 33 H 0.083 0.917 34 H 0.120 0.880 35 H 0.055 0.945 36 H 0.085 0.915 37 H 0.066 0.934 38 H 0.110 0.890 39 H 0.108 0.892 40 H 0.116 0.884 41 H 0.090 0.910 42 H 0.083 0.917 Dipole moment (debyes) X Y Z Total from point charges 8.816 -7.323 -7.238 13.555 hybrid contribution -0.926 -0.685 -0.926 1.478 sum 7.890 -8.008 -8.164 13.894 Atomic orbital electron populations 1.90675 1.20012 1.91283 1.64298 1.17643 0.86044 0.87508 0.73860 1.90652 1.74331 1.36269 1.64532 1.22443 0.92231 0.96271 0.96715 1.20511 1.06611 1.01160 0.89419 1.19516 0.78833 0.85336 0.83845 1.90959 1.38927 1.24573 1.83213 1.43336 1.60905 1.23294 1.02282 1.17273 0.95674 0.90459 0.85011 1.22053 0.98566 0.92217 1.00955 1.21742 0.93031 1.02542 0.85264 1.22244 1.01324 0.87444 1.02494 1.26830 1.03260 0.81298 0.51207 1.99963 1.53314 1.98991 1.54393 1.99951 1.73171 1.65069 1.73164 1.99912 1.55264 1.97647 1.67641 1.99926 1.31237 1.98675 1.93870 1.99930 1.94695 1.45166 1.83464 1.21186 1.02664 1.05468 0.87882 1.21108 0.97051 0.89454 1.03948 1.21456 0.97498 0.97081 0.98697 1.21526 0.98715 1.01210 0.96724 1.21373 0.97946 0.99039 0.96640 1.22069 0.98541 0.91217 1.04123 1.20107 1.01211 0.99310 0.89951 0.72352 0.82935 0.75576 0.78176 0.79304 0.88698 0.87601 0.91676 0.88018 0.94480 0.91481 0.93364 0.88956 0.89250 0.88436 0.90992 0.91693 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 480. 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 -54.54 17.22 24.60 0.42 -54.11 16 2 C 0.51 32.86 3.88 70.23 0.27 33.14 16 3 O -0.74 -53.07 17.27 24.59 0.42 -52.64 16 4 C -0.07 -3.35 4.11 -18.96 -0.08 -3.43 16 5 C -0.17 -6.39 4.32 -18.07 -0.08 -6.47 16 6 C 0.53 21.13 7.36 86.77 0.64 21.77 16 7 O -0.50 -26.53 9.90 26.00 0.26 -26.27 16 8 N -0.65 -16.88 5.20 -306.21 -1.59 -18.47 16 9 C 0.21 5.14 6.28 38.21 0.24 5.38 16 10 C -0.12 -2.80 8.65 22.40 0.19 -2.60 16 11 C -0.01 -0.12 10.04 22.25 0.22 0.10 16 12 C -0.12 -1.92 8.62 22.30 0.19 -1.73 16 13 C 0.38 8.91 4.82 22.25 0.11 9.02 16 14 F -0.07 -2.51 16.66 44.97 0.75 -1.76 16 15 F -0.11 -3.64 15.31 44.97 0.69 -2.96 16 16 F -0.21 -6.97 15.29 44.97 0.69 -6.28 16 17 F -0.24 -7.73 15.30 44.97 0.69 -7.05 16 18 F -0.23 -8.39 15.32 44.97 0.69 -7.70 16 19 C -0.15 -3.32 8.53 22.40 0.19 -3.13 16 20 C -0.08 -1.68 4.98 30.00 0.15 -1.53 16 21 C -0.11 -2.02 5.58 30.34 0.17 -1.85 16 22 C -0.14 -3.69 5.66 29.89 0.17 -3.53 16 23 C -0.11 -2.41 5.18 30.14 0.16 -2.25 16 24 C -0.12 -2.88 5.67 30.67 0.17 -2.70 16 25 C -0.07 -2.57 4.85 29.30 0.14 -2.42 16 26 H 0.43 7.49 6.83 -92.71 -0.63 6.85 16 27 H 0.15 4.71 6.40 -2.91 -0.02 4.70 16 28 H 0.23 1.38 8.06 -2.91 -0.02 1.35 16 29 H 0.20 2.47 7.39 -2.91 -0.02 2.45 16 30 H 0.19 3.77 7.39 -2.91 -0.02 3.74 16 31 H 0.09 1.38 6.44 -2.39 -0.02 1.37 16 32 H 0.11 1.96 5.12 -2.39 -0.01 1.94 16 33 H 0.06 1.07 8.14 -2.39 -0.02 1.05 16 34 H 0.10 1.21 7.69 -2.39 -0.02 1.19 16 35 H 0.04 1.36 4.67 -2.39 -0.01 1.35 16 36 H 0.07 1.58 8.14 -2.39 -0.02 1.56 16 37 H 0.05 1.10 8.13 -2.39 -0.02 1.08 16 38 H 0.09 1.36 7.81 -2.39 -0.02 1.34 16 39 H 0.09 1.66 8.14 -2.39 -0.02 1.64 16 40 H 0.10 1.98 4.20 -2.39 -0.01 1.97 16 41 H 0.07 2.76 8.14 -2.38 -0.02 2.74 16 42 H 0.06 2.62 7.92 -2.39 -0.02 2.60 16 Total: -1.00 -105.50 346.62 4.96 -100.54 By element: Atomic # 1 Polarization: 39.85 SS G_CDS: -0.92 Total: 38.93 kcal Atomic # 6 Polarization: 34.90 SS G_CDS: 2.86 Total: 37.76 kcal Atomic # 7 Polarization: -16.88 SS G_CDS: -1.59 Total: -18.47 kcal Atomic # 8 Polarization: -134.13 SS G_CDS: 1.11 Total: -133.02 kcal Atomic # 9 Polarization: -29.24 SS G_CDS: 3.50 Total: -25.74 kcal Total: -105.50 4.96 -100.54 kcal The number of atoms in the molecule is 42 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. REAL300000674723.mol2 43 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 340.660 kcal (2) G-P(sol) polarization free energy of solvation -105.495 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 235.165 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.957 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -100.538 kcal (6) G-S(sol) free energy of system = (1) + (5) 240.122 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 31.30 seconds