Wall clock time and date at job start Mon Jan 13 2020 13:28:06 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 1.21552 * 1 3 3 C 1.47845 * 120.00266 * 2 1 4 4 C 1.39580 * 120.14007 * 218.15483 * 3 2 1 5 5 C 1.37955 * 119.84796 * 180.02562 * 4 3 2 6 6 C 1.38353 * 120.14931 * 0.02710 * 5 4 3 7 Xx 1.81000 * 119.85632 * 179.97438 * 6 5 4 8 7 F 7.66763 * 120.00683 * 0.02562 * 2 1 3 9 8 F 1.61004 * 90.00101 * 135.00043 * 7 6 5 10 9 F 1.60994 * 90.00230 * 314.99905 * 7 6 5 11 10 F 1.61001 * 90.00043 * 224.99821 * 7 6 5 12 11 F 1.60998 * 89.99934 * 45.00156 * 7 6 5 13 12 C 1.38360 * 120.29160 * 359.97438 * 6 5 4 14 13 C 1.37959 * 120.14421 * 359.71942 * 13 6 5 15 14 N 1.34783 * 119.99383 * 179.72588 * 2 1 3 16 15 C 1.47150 * 120.98386 * 6.11070 * 15 2 1 17 16 C 1.53293 * 108.38483 * 230.51438 * 16 15 2 18 17 O 1.42959 * 109.22429 * 307.70351 * 17 16 15 19 18 C 1.42959 * 114.17138 * 62.57533 * 18 17 16 20 19 C 1.50703 * 109.51071 * 177.49611 * 19 18 17 21 20 N 1.32099 * 126.53671 * 45.32028 * 20 19 18 22 21 N 1.28936 * 107.64240 * 179.97438 * 21 20 19 23 22 N 1.28786 * 108.89420 * 0.02562 * 22 21 20 24 23 N 1.28941 * 108.89368 * 359.74563 * 23 22 21 25 24 C 1.47153 * 120.97950 * 185.83351 * 15 2 1 26 25 H 1.08001 * 120.07626 * 359.97438 * 4 3 2 27 26 H 1.08006 * 119.92847 * 180.02562 * 5 4 3 28 27 H 1.08002 * 119.92916 * 179.97438 * 13 6 5 29 28 H 1.07996 * 120.07475 * 180.02562 * 14 13 6 30 29 H 1.08999 * 109.68031 * 350.23567 * 16 15 2 31 30 H 1.09001 * 109.68085 * 110.79285 * 16 15 2 32 31 H 1.09005 * 109.51273 * 67.62038 * 17 16 15 33 32 H 1.08994 * 109.51351 * 187.77082 * 17 16 15 34 33 H 1.09003 * 109.50990 * 57.39822 * 19 18 17 35 34 H 1.08998 * 109.98723 * 249.19933 * 25 15 2 36 35 H 1.09004 * 109.59796 * 9.88848 * 25 15 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 1.2155 0.0000 0.0000 3 6 1.9548 1.2803 0.0000 4 6 3.1273 1.4126 -0.7457 5 6 3.8126 2.6099 -0.7410 6 6 3.3405 3.6779 0.0012 7 9 5.0501 6.6399 0.0030 8 9 2.8623 6.0451 -0.1889 9 9 5.6303 4.4448 0.1934 10 9 4.0803 5.3398 1.6009 11 9 4.4122 5.1501 -1.5963 12 6 2.1789 3.5533 0.7426 13 6 1.4806 2.3635 0.7415 14 7 1.8893 -1.1673 0.0056 15 6 1.1816 -2.4511 -0.1226 16 6 1.6521 -3.3772 1.0048 17 8 3.0805 -3.4363 1.0001 18 6 3.7191 -2.1828 1.2542 19 6 5.2133 -2.3764 1.2863 20 7 5.9347 -3.0723 0.4259 21 7 7.1672 -2.9946 0.7966 22 7 7.2379 -2.2731 1.8610 23 7 6.0518 -1.8785 2.1774 24 6 3.3550 -1.1953 0.1339 25 1 3.4975 0.5794 -1.3245 26 1 4.7197 2.7139 -1.3179 27 1 1.8159 4.3906 1.3201 28 1 0.5739 2.2677 1.3203 29 1 0.1072 -2.2878 -0.0392 30 1 1.4112 -2.9020 -1.0880 31 1 1.3070 -2.9887 1.9630 32 1 1.2458 -4.3764 0.8486 33 1 3.3821 -1.7904 2.2137 34 1 3.8049 -1.5216 -0.8037 35 1 3.7187 -0.2000 0.3894 RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300019697353.mol2 36 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 13:28:06 Heat of formation + Delta-G solvation = 366.207347 kcal Electronic energy + Delta-G solvation = -33864.542052 eV Core-core repulsion = 28102.043265 eV Total energy + Delta-G solvation = -5762.498787 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 352.092 amu Computer time = 20.26 seconds Orbital eigenvalues (eV) -44.37875 -44.26390 -44.15104 -44.08834 -43.59720 -43.42371 -42.21734 -40.53572 -39.32595 -36.14696 -33.94012 -33.08361 -32.92697 -32.83996 -30.76415 -28.91241 -25.80593 -25.33446 -24.48993 -23.37166 -22.85774 -21.63169 -21.00559 -19.03171 -18.11939 -17.33616 -17.17274 -16.94981 -16.84705 -16.52109 -16.20581 -16.05418 -15.79320 -15.42303 -15.31951 -15.16618 -15.09805 -14.77638 -14.71091 -14.42528 -14.35416 -14.31881 -14.16032 -14.03214 -13.89711 -13.85332 -13.68228 -13.61763 -13.60425 -13.11362 -12.95293 -12.87290 -12.37477 -12.28840 -11.89132 -11.87749 -11.50712 -11.44860 -11.25072 -11.19492 -10.97432 -10.86865 -10.73111 -10.68065 -10.19545 -9.69559 -5.26254 -4.80911 -3.31701 -1.21710 -0.62014 1.08782 1.39834 1.88383 1.97754 2.14072 2.50812 2.68818 2.81100 2.82598 3.20979 3.25910 3.52240 3.63792 3.82796 3.95326 3.99237 4.10055 4.13298 4.21140 4.24877 4.31264 4.43034 4.56389 4.57059 4.72166 4.74330 4.89049 5.08877 5.20570 5.59359 5.79956 5.95599 6.17765 6.27333 6.67382 8.99915 Molecular weight = 352.09amu Principal moments of inertia in cm(-1) A = 0.011045 B = 0.003832 C = 0.003056 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2534.416815 B = 7304.999253 C = 9159.129958 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.536 6.536 2 C 0.577 3.423 3 C -0.115 4.115 4 C -0.025 4.025 5 C -0.114 4.114 6 C 0.360 3.640 7 F -0.207 7.207 8 F -0.155 7.155 9 F -0.168 7.168 10 F -0.162 7.162 11 F -0.162 7.162 12 C -0.103 4.103 13 C 0.014 3.986 14 N -0.598 5.598 15 C 0.079 3.921 16 C 0.042 3.958 17 O -0.390 6.390 18 C 0.202 3.798 19 C 0.062 3.938 20 N -0.376 5.376 21 N -0.217 5.217 22 N -0.215 5.215 23 N -0.394 5.394 24 C 0.087 3.913 25 H 0.198 0.802 26 H 0.194 0.806 27 H 0.209 0.791 28 H 0.219 0.781 29 H 0.120 0.880 30 H 0.093 0.907 31 H 0.064 0.936 32 H 0.133 0.867 33 H 0.080 0.920 34 H 0.093 0.907 35 H 0.112 0.888 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -20.228 5.786 -4.142 21.443 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 -0.413 6.413 2 C 0.365 3.635 3 C -0.118 4.118 4 C -0.042 4.042 5 C -0.132 4.132 6 C 0.356 3.644 7 F -0.207 7.207 8 F -0.154 7.154 9 F -0.166 7.166 10 F -0.160 7.160 11 F -0.161 7.161 12 C -0.120 4.120 13 C -0.004 4.004 14 N -0.331 5.331 15 C -0.042 4.042 16 C -0.035 4.035 17 O -0.308 6.308 18 C 0.140 3.860 19 C -0.221 4.221 20 N -0.241 5.241 21 N -0.210 5.210 22 N -0.207 5.207 23 N -0.260 5.260 24 C -0.037 4.037 25 H 0.215 0.785 26 H 0.211 0.789 27 H 0.226 0.774 28 H 0.236 0.764 29 H 0.139 0.861 30 H 0.112 0.888 31 H 0.082 0.918 32 H 0.150 0.850 33 H 0.098 0.902 34 H 0.111 0.889 35 H 0.130 0.870 Dipole moment (debyes) X Y Z Total from point charges -19.715 5.396 -4.158 20.858 hybrid contribution 0.636 1.459 0.097 1.594 sum -19.079 6.854 -4.061 20.676 Atomic orbital electron populations 1.90857 1.13102 1.86841 1.50540 1.17778 0.86514 0.82717 0.76524 1.20541 0.95844 0.95889 0.99545 1.21953 0.91433 0.93121 0.97731 1.21899 1.04922 0.86212 1.00129 1.27885 0.83035 0.48489 1.05040 2.00000 1.76658 1.92792 1.51271 1.99919 1.47553 1.94965 1.72968 1.99923 1.73025 1.70268 1.73419 1.99921 1.96311 1.85695 1.34116 1.99919 1.82937 1.99103 1.34124 1.22106 0.89493 1.01198 0.99193 1.21734 0.98693 0.84248 0.95689 1.48095 1.07130 1.06719 1.71122 1.22563 0.99279 0.81749 1.00598 1.23297 0.79473 1.02542 0.98190 1.88110 1.20300 1.29915 1.92487 1.19923 0.83045 0.85008 0.97986 1.25477 0.98136 1.03563 0.94887 1.74614 0.98539 1.22657 1.28309 1.77984 1.13497 1.19064 1.10405 1.77976 1.16624 1.14269 1.11781 1.74597 0.97527 1.26508 1.27368 1.22752 0.79526 1.01283 1.00112 0.78523 0.78935 0.77442 0.76447 0.86149 0.88842 0.91796 0.84953 0.90219 0.88889 0.87039 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 403. 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 -10.28 16.36 -3.88 -0.06 -10.35 16 2 C 0.58 8.81 7.36 86.79 0.64 9.45 16 3 C -0.12 -1.26 5.18 -20.09 -0.10 -1.37 16 4 C -0.02 -0.27 7.41 22.53 0.17 -0.10 16 5 C -0.11 -1.63 8.60 22.23 0.19 -1.44 16 6 C 0.36 6.41 4.83 22.33 0.11 6.52 16 7 F -0.21 -8.48 16.66 44.97 0.75 -7.73 16 8 F -0.16 -4.57 15.29 44.97 0.69 -3.88 16 9 F -0.17 -5.83 15.30 44.97 0.69 -5.14 16 10 F -0.16 -5.10 15.30 44.97 0.69 -4.42 16 11 F -0.16 -5.12 15.30 44.97 0.69 -4.43 16 12 C -0.10 -1.05 8.60 22.23 0.19 -0.86 16 13 C 0.01 0.10 9.63 22.53 0.22 0.31 16 14 N -0.60 -10.34 3.01 -819.95 -2.47 -12.81 16 15 C 0.08 1.23 6.65 86.35 0.57 1.81 16 16 C 0.04 0.79 6.98 72.08 0.50 1.29 16 17 O -0.39 -12.45 10.37 -148.98 -1.54 -13.99 16 18 C 0.20 6.71 3.35 30.09 0.10 6.81 16 19 C 0.06 2.99 7.25 138.59 1.00 3.99 16 20 N -0.38 -20.29 12.43 -51.29 -0.64 -20.93 16 21 N -0.22 -12.82 13.47 37.02 0.50 -12.33 16 22 N -0.21 -12.70 13.47 37.02 0.50 -12.20 16 23 N -0.39 -21.36 12.43 -51.29 -0.64 -21.99 16 24 C 0.09 2.00 4.29 86.49 0.37 2.37 16 25 H 0.20 1.70 6.35 -2.91 -0.02 1.68 16 26 H 0.19 2.75 7.38 -2.91 -0.02 2.73 16 27 H 0.21 1.48 7.38 -2.91 -0.02 1.46 16 28 H 0.22 0.26 8.04 -2.91 -0.02 0.23 16 29 H 0.12 1.57 7.06 -2.39 -0.02 1.55 16 30 H 0.09 1.35 8.14 -2.39 -0.02 1.33 16 31 H 0.06 1.11 8.14 -2.38 -0.02 1.09 16 32 H 0.13 1.86 8.14 -2.39 -0.02 1.84 16 33 H 0.08 2.50 8.14 -2.39 -0.02 2.48 16 34 H 0.09 2.25 8.01 -2.39 -0.02 2.23 16 35 H 0.11 2.21 4.89 -2.38 -0.01 2.20 16 Total: -1.00 -85.49 321.19 2.90 -82.59 By element: Atomic # 1 Polarization: 19.04 SS G_CDS: -0.21 Total: 18.83 kcal Atomic # 6 Polarization: 24.82 SS G_CDS: 3.96 Total: 28.78 kcal Atomic # 7 Polarization: -77.52 SS G_CDS: -2.75 Total: -80.27 kcal Atomic # 8 Polarization: -22.73 SS G_CDS: -1.61 Total: -24.34 kcal Atomic # 9 Polarization: -29.10 SS G_CDS: 3.50 Total: -25.59 kcal Total: -85.49 2.90 -82.59 kcal The number of atoms in the molecule is 35 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. REAL300019697353.mol2 36 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 448.799 kcal (2) G-P(sol) polarization free energy of solvation -85.489 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 363.310 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.897 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -82.592 kcal (6) G-S(sol) free energy of system = (1) + (5) 366.207 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.26 seconds