Wall clock time and date at job start Wed Jan 15 2020 13:32:30 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 1.22354 * 1 3 3 O 1.22362 * 119.99889 * 2 1 4 4 C 1.47037 * 120.00234 * 179.72631 * 2 1 3 5 5 C 1.40132 * 120.62669 * 353.74110 * 4 2 1 6 6 C 1.38283 * 118.35711 * 180.02562 * 5 4 2 7 7 C 1.38395 * 119.53103 * 0.02562 * 6 5 4 8 8 N 1.31849 * 121.26119 * 0.02580 * 7 6 5 9 9 C 1.32420 * 121.78865 * 359.64658 * 8 7 6 10 10 N 1.38129 * 119.83925 * 180.02562 * 9 8 7 11 11 C 1.46498 * 120.00426 * 5.59862 * 10 9 8 12 12 C 1.50696 * 109.47179 * 179.97438 * 11 10 9 13 13 C 1.38209 * 119.99680 * 270.27278 * 12 11 10 14 14 C 1.38265 * 119.99713 * 180.02562 * 13 12 11 15 15 C 1.38212 * 119.99923 * 359.97438 * 14 13 12 16 16 C 1.38253 * 120.00220 * 359.97438 * 15 14 13 17 Xx 1.81004 * 120.00070 * 179.97438 * 16 15 14 18 17 F 8.96120 * 139.38299 * 33.25933 * 2 1 3 19 18 F 1.61001 * 89.99764 * 315.00085 * 17 16 15 20 19 F 1.60999 * 89.99776 * 135.00281 * 17 16 15 21 20 F 1.61002 * 89.99915 * 45.00070 * 17 16 15 22 21 F 1.61000 * 89.99788 * 225.00240 * 17 16 15 23 22 C 1.38216 * 119.99867 * 359.81394 * 16 15 14 24 23 H 1.08005 * 120.82017 * 359.97438 * 5 4 2 25 24 H 1.08004 * 120.23479 * 179.97438 * 6 5 4 26 25 H 1.08006 * 119.36994 * 179.97438 * 7 6 5 27 26 H 0.96999 * 119.99590 * 185.59617 * 10 9 8 28 27 H 1.09000 * 109.46789 * 300.00304 * 11 10 9 29 28 H 1.09001 * 109.46958 * 59.99818 * 11 10 9 30 29 H 1.08001 * 120.00699 * 359.97438 * 13 12 11 31 30 H 1.07995 * 119.99573 * 179.97438 * 14 13 12 32 31 H 1.07999 * 119.99986 * 179.97438 * 15 14 13 33 32 H 1.08000 * 120.00212 * 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 1.2235 0.0000 0.0000 3 8 1.8353 1.0597 0.0000 4 6 1.9588 -1.2733 0.0061 5 6 1.2777 -2.4903 0.1434 6 6 2.0158 -3.6597 0.1435 7 6 3.3919 -3.5977 0.0102 8 7 4.0158 -2.4431 -0.1169 9 6 3.3592 -1.2932 -0.1301 10 7 4.0535 -0.1069 -0.2659 11 6 5.4965 -0.1273 -0.5179 12 6 6.0077 1.2862 -0.6252 13 6 6.0309 1.9214 -1.8525 14 6 6.5004 3.2181 -1.9510 15 6 6.9462 3.8793 -0.8221 16 6 6.9220 3.2443 0.4057 17 9 8.0258 4.8782 3.1994 18 9 8.7931 4.6325 1.0693 19 9 6.2198 3.5875 2.6986 20 9 6.6901 5.4239 1.4372 21 9 8.3228 2.7963 2.3306 22 6 6.4486 1.9496 0.5049 23 1 0.2029 -2.5143 0.2473 24 1 1.5220 -4.6145 0.2478 25 1 3.9659 -4.5126 0.0110 26 1 3.5855 0.7398 -0.1946 27 1 6.0015 -0.6354 0.3036 28 1 5.6952 -0.6569 -1.4496 29 1 5.6830 1.4046 -2.7347 30 1 6.5189 3.7142 -2.9101 31 1 7.3133 4.8921 -0.8992 32 1 6.4301 1.4534 1.4640 RHF calculation, no. of doubly occupied orbitals= 60 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300011087084.mol2 33 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 13:32:30 Heat of formation + Delta-G solvation = 279.811806 kcal Electronic energy + Delta-G solvation = -28700.551535 eV Core-core repulsion = 23441.659327 eV Total energy + Delta-G solvation = -5258.892208 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 321.075 amu Computer time = 33.11 seconds Orbital eigenvalues (eV) -44.38439 -44.23666 -44.19320 -44.09440 -43.54261 -41.45652 -40.95830 -39.09140 -37.02421 -34.94767 -33.43831 -32.96444 -32.46413 -30.46238 -27.10555 -25.20381 -24.03029 -23.31165 -22.41622 -20.84821 -18.57773 -18.25498 -17.56307 -17.33324 -17.26255 -16.02805 -15.94822 -15.68466 -15.46122 -15.24306 -15.21663 -15.00588 -14.96799 -14.91622 -14.77218 -14.46561 -14.22237 -14.16133 -14.10796 -14.02217 -13.90709 -13.90339 -13.78257 -13.61854 -13.60358 -13.31930 -13.21314 -12.70702 -12.30402 -11.93394 -11.40467 -11.15844 -10.84382 -10.77529 -10.57739 -10.55091 -10.40143 -10.34650 -9.65204 -8.49893 -5.26118 -4.80459 -3.14506 -0.71110 -0.53811 0.19600 0.62886 1.81595 2.58230 2.68916 2.80418 2.92853 3.35688 3.45202 3.60042 3.61428 3.73447 3.84028 4.11724 4.23197 4.26583 4.33764 4.38181 4.53388 4.59178 4.68879 4.71303 4.87718 4.94798 5.08757 5.17991 5.52193 5.76891 6.41655 6.53121 7.25575 7.95368 8.22406 Molecular weight = 321.08amu Principal moments of inertia in cm(-1) A = 0.017327 B = 0.003647 C = 0.003574 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1615.563424 B = 7675.649071 C = 7832.510600 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.730 6.730 2 C 0.517 3.483 3 O -0.709 6.709 4 C -0.311 4.311 5 C -0.013 4.013 6 C -0.243 4.243 7 C 0.160 3.840 8 N -0.557 5.557 9 C 0.423 3.577 10 N -0.715 5.715 11 C 0.167 3.833 12 C -0.046 4.046 13 C -0.066 4.066 14 C -0.027 4.027 15 C -0.101 4.101 16 C 0.324 3.676 17 F -0.218 7.218 18 F -0.149 7.149 19 F -0.173 7.173 20 F -0.160 7.160 21 F -0.163 7.163 22 C -0.108 4.108 23 H 0.119 0.881 24 H 0.166 0.834 25 H 0.203 0.797 26 H 0.419 0.581 27 H 0.081 0.919 28 H 0.113 0.887 29 H 0.202 0.798 30 H 0.237 0.763 31 H 0.196 0.804 32 H 0.163 0.837 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.714 -3.759 -11.509 19.837 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 -0.647 6.647 2 C 0.358 3.642 3 O -0.626 6.626 4 C -0.320 4.320 5 C -0.039 4.039 6 C -0.265 4.265 7 C 0.001 3.999 8 N -0.277 5.277 9 C 0.186 3.814 10 N -0.363 5.363 11 C 0.044 3.956 12 C -0.046 4.046 13 C -0.084 4.084 14 C -0.044 4.044 15 C -0.119 4.119 16 C 0.320 3.680 17 F -0.218 7.218 18 F -0.147 7.147 19 F -0.171 7.171 20 F -0.158 7.158 21 F -0.162 7.162 22 C -0.127 4.127 23 H 0.137 0.863 24 H 0.184 0.816 25 H 0.219 0.781 26 H 0.271 0.729 27 H 0.099 0.901 28 H 0.131 0.869 29 H 0.219 0.781 30 H 0.253 0.747 31 H 0.213 0.787 32 H 0.180 0.820 Dipole moment (debyes) X Y Z Total from point charges 16.540 -3.313 -11.643 20.497 hybrid contribution -1.034 1.042 2.125 2.582 sum 15.507 -2.271 -9.519 18.336 Atomic orbital electron populations 1.90677 1.19448 1.91364 1.63247 1.17075 0.85722 0.86365 0.75084 1.90253 1.72067 1.36016 1.64307 1.22169 0.94887 0.98822 1.16164 1.21707 1.00223 0.91672 0.90286 1.22040 0.95804 0.98605 1.10077 1.23263 0.92212 0.95330 0.89114 1.67332 1.39689 0.97420 1.23247 1.18506 0.86727 0.87538 0.88636 1.45729 1.07780 1.06846 1.75910 1.20381 0.80640 0.89930 1.04644 1.20143 0.98379 0.96661 0.89435 1.22320 0.92772 0.95068 0.98190 1.22176 0.93362 0.92966 0.95874 1.22392 1.00385 1.05391 0.83683 1.27718 1.04584 0.83485 0.52246 1.99999 1.95441 1.43870 1.82522 1.99917 1.87837 1.71033 1.55930 1.99923 1.78670 1.49779 1.88746 1.99917 1.99128 1.51988 1.64803 1.99921 1.98957 1.24714 1.92617 1.21704 0.98122 0.90275 1.02563 0.86342 0.81608 0.78071 0.72947 0.90082 0.86879 0.78131 0.74667 0.78706 0.82004 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 856. 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 -0.73 -51.54 17.33 17.59 0.30 -51.23 16 2 C 0.52 32.89 7.98 70.13 0.56 33.45 16 3 O -0.71 -45.67 14.58 17.57 0.26 -45.41 16 4 C -0.31 -15.66 5.91 -19.90 -0.12 -15.78 16 5 C -0.01 -0.55 9.71 22.74 0.22 -0.33 16 6 C -0.24 -7.33 10.08 22.32 0.23 -7.10 16 7 C 0.16 4.37 11.16 84.73 0.95 5.31 16 8 N -0.56 -18.64 9.55 -192.44 -1.84 -20.48 16 9 C 0.42 17.57 7.49 133.74 1.00 18.57 16 10 N -0.72 -26.38 5.56 -348.15 -1.94 -28.31 16 11 C 0.17 3.84 5.81 85.63 0.50 4.33 16 12 C -0.05 -0.82 5.25 -19.87 -0.10 -0.93 16 13 C -0.07 -0.62 9.70 22.27 0.22 -0.40 16 14 C -0.03 -0.14 10.05 22.27 0.22 0.08 16 15 C -0.10 -1.34 8.62 22.27 0.19 -1.15 16 16 C 0.32 7.69 4.82 22.27 0.11 7.79 16 17 F -0.22 -9.94 16.66 44.97 0.75 -9.19 16 18 F -0.15 -4.93 15.31 44.97 0.69 -4.24 16 19 F -0.17 -7.25 15.30 44.97 0.69 -6.56 16 20 F -0.16 -5.86 15.31 44.97 0.69 -5.17 16 21 F -0.16 -6.09 15.31 44.97 0.69 -5.40 16 22 C -0.11 -2.49 8.28 22.27 0.18 -2.30 16 23 H 0.12 5.22 7.74 -2.91 -0.02 5.19 16 24 H 0.17 3.54 8.06 -2.91 -0.02 3.52 16 25 H 0.20 3.30 8.06 -2.91 -0.02 3.28 16 26 H 0.42 18.30 4.96 -94.37 -0.47 17.84 16 27 H 0.08 1.86 8.09 -2.39 -0.02 1.84 16 28 H 0.11 2.00 8.09 -2.39 -0.02 1.98 16 29 H 0.20 0.71 8.06 -2.91 -0.02 0.68 16 30 H 0.24 -1.28 8.06 -2.91 -0.02 -1.30 16 31 H 0.20 1.99 7.40 -2.91 -0.02 1.97 16 32 H 0.16 4.22 7.40 -2.91 -0.02 4.20 16 Total: -1.00 -99.02 305.67 3.78 -95.25 By element: Atomic # 1 Polarization: 39.86 SS G_CDS: -0.67 Total: 39.19 kcal Atomic # 6 Polarization: 37.40 SS G_CDS: 4.15 Total: 41.56 kcal Atomic # 7 Polarization: -45.02 SS G_CDS: -3.77 Total: -48.80 kcal Atomic # 8 Polarization: -97.20 SS G_CDS: 0.56 Total: -96.64 kcal Atomic # 9 Polarization: -34.06 SS G_CDS: 3.50 Total: -30.55 kcal Total: -99.02 3.78 -95.25 kcal The number of atoms in the molecule is 32 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. REAL300011087084.mol2 33 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 375.057 kcal (2) G-P(sol) polarization free energy of solvation -99.021 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 276.037 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.775 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -95.246 kcal (6) G-S(sol) free energy of system = (1) + (5) 279.812 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 33.11 seconds