Wall clock time and date at job start Wed Jan 15 2020 13:35:18 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 1.22243 * 1 3 3 O 1.22238 * 119.99704 * 2 1 4 4 C 1.47940 * 120.00054 * 179.73187 * 2 1 3 5 5 C 1.40070 * 120.89430 * 180.28026 * 4 2 1 6 6 C 1.38008 * 119.15729 * 179.97438 * 5 4 2 7 7 N 1.31865 * 121.01594 * 0.02562 * 6 5 4 8 8 C 1.32325 * 121.97640 * 359.97438 * 7 6 5 9 9 N 1.39036 * 119.63805 * 180.02562 * 8 7 6 10 10 C 1.46496 * 119.99876 * 179.97438 * 9 8 7 11 11 C 1.50702 * 109.46951 * 179.97438 * 10 9 8 12 12 C 1.38217 * 119.99769 * 270.26970 * 11 10 9 13 13 C 1.38258 * 119.99739 * 179.97438 * 12 11 10 14 14 C 1.38221 * 120.00024 * 359.97438 * 13 12 11 15 15 C 1.38257 * 119.99813 * 359.97438 * 14 13 12 16 Xx 1.81005 * 119.99481 * 179.97438 * 15 14 13 17 16 F 9.11981 * 97.72551 * 152.86792 * 7 1 2 18 17 F 1.60999 * 90.00141 * 315.00109 * 16 15 14 19 18 F 1.61004 * 89.99494 * 134.99814 * 16 15 14 20 19 F 1.61004 * 89.99836 * 45.00198 * 16 15 14 21 20 F 1.60996 * 89.99799 * 225.00018 * 16 15 14 22 21 C 1.38207 * 120.00147 * 359.81223 * 15 14 13 23 22 C 1.39100 * 120.72575 * 359.73349 * 8 7 6 24 23 H 1.08005 * 120.41787 * 359.95618 * 5 4 2 25 24 H 1.08006 * 119.48968 * 180.02562 * 6 5 4 26 25 H 0.96995 * 120.00041 * 359.97438 * 9 8 7 27 26 H 1.09000 * 109.47172 * 299.99518 * 10 9 8 28 27 H 1.09002 * 109.47636 * 59.99518 * 10 9 8 29 28 H 1.07994 * 120.00269 * 359.97438 * 12 11 10 30 29 H 1.07997 * 119.99971 * 179.97438 * 13 12 11 31 30 H 1.07998 * 119.99889 * 179.97438 * 14 13 12 32 31 H 1.08000 * 120.00244 * 179.97438 * 22 15 14 33 32 H 1.07997 * 120.54441 * 180.02562 * 23 8 7 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 1.2224 0.0000 0.0000 3 8 1.8336 1.0586 0.0000 4 6 1.9621 -1.2812 0.0060 5 6 3.3627 -1.3030 0.0120 6 6 4.0162 -2.5185 0.0180 7 7 3.3425 -3.6521 0.0177 8 6 2.0196 -3.6812 0.0121 9 7 1.3587 -4.9044 0.0126 10 6 -0.1056 -4.9458 0.0071 11 6 -0.5676 -6.3802 0.0082 12 6 -0.7695 -7.0421 -1.1882 13 6 -1.1929 -8.3583 -1.1872 14 6 -1.4137 -9.0123 0.0103 15 6 -1.2107 -8.3504 1.2071 16 9 -1.7627 -9.9664 4.1696 17 9 -2.8822 -9.7975 2.1972 18 9 -0.1188 -8.6160 3.3531 19 9 -0.7152 -10.4963 2.2161 20 9 -2.2857 -7.9172 3.3342 21 6 -0.7833 -7.0361 1.2061 22 6 1.2829 -2.5013 0.0119 23 1 3.9239 -0.3803 0.0116 24 1 5.0960 -2.5416 0.0230 25 1 1.8672 -5.7304 0.0166 26 1 -0.4868 -4.4403 0.8944 27 1 -0.4800 -4.4445 -0.8855 28 1 -0.5966 -6.5313 -2.1239 29 1 -1.3510 -8.8754 -2.1220 30 1 -1.7448 -10.0403 0.0111 31 1 -0.6251 -6.5190 2.1409 32 1 0.2032 -2.5284 0.0078 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300011087086.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 13:35:18 Heat of formation + Delta-G solvation = 280.822810 kcal Electronic energy + Delta-G solvation = -27991.943913 eV Core-core repulsion = 22733.095545 eV Total energy + Delta-G solvation = -5258.848368 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 321.075 amu Computer time = 19.03 seconds Orbital eigenvalues (eV) -44.61732 -44.34572 -43.96656 -43.77381 -43.49350 -41.47674 -40.99496 -39.35184 -37.06191 -35.05913 -33.56525 -33.00751 -32.44735 -30.34898 -27.31281 -25.42693 -24.03702 -23.62592 -22.35999 -20.96279 -18.49480 -18.15493 -17.73309 -17.26256 -16.68763 -16.16932 -16.04226 -15.91949 -15.62109 -15.33137 -15.28830 -15.19303 -15.10848 -14.93654 -14.89723 -14.77043 -14.40479 -14.30625 -14.15872 -14.06180 -13.98766 -13.92531 -13.57931 -13.40491 -13.19086 -13.16776 -12.71704 -12.67611 -12.55799 -12.09992 -11.22441 -11.12136 -10.76965 -10.75247 -10.72304 -10.56042 -10.51644 -10.39078 -9.83551 -8.69172 -5.30472 -4.84336 -3.02967 -0.70433 -0.54748 0.12204 0.42013 1.75001 2.28163 2.65642 2.73772 2.91948 3.31933 3.45211 3.53191 3.63169 3.69225 3.81819 3.91529 4.14430 4.24931 4.33692 4.41187 4.45260 4.56940 4.60896 4.74550 4.80450 4.93738 5.00727 5.10980 5.51580 5.60803 6.00005 6.56943 7.15978 7.77235 8.15266 Molecular weight = 321.08amu Principal moments of inertia in cm(-1) A = 0.019073 B = 0.002958 C = 0.002931 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1467.710776 B = 9462.574010 C = 9550.163781 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.717 6.717 2 C 0.502 3.498 3 O -0.720 6.720 4 C -0.093 4.093 5 C -0.206 4.206 6 C 0.147 3.853 7 N -0.541 5.541 8 C 0.396 3.604 9 N -0.713 5.713 10 C 0.163 3.837 11 C -0.040 4.040 12 C -0.056 4.056 13 C -0.030 4.030 14 C -0.101 4.101 15 C 0.345 3.655 16 F -0.079 7.079 17 F -0.208 7.208 18 F -0.122 7.122 19 F -0.198 7.198 20 F -0.269 7.269 21 C -0.108 4.108 22 C -0.203 4.203 23 H 0.124 0.876 24 H 0.197 0.803 25 H 0.415 0.585 26 H 0.075 0.925 27 H 0.112 0.888 28 H 0.206 0.794 29 H 0.233 0.767 30 H 0.190 0.810 31 H 0.165 0.835 32 H 0.133 0.867 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.670 -25.625 -8.884 27.173 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 -0.634 6.634 2 C 0.340 3.660 3 O -0.638 6.638 4 C -0.103 4.103 5 C -0.229 4.229 6 C -0.009 4.009 7 N -0.260 5.260 8 C 0.160 3.840 9 N -0.349 5.349 10 C 0.040 3.960 11 C -0.041 4.041 12 C -0.074 4.074 13 C -0.046 4.046 14 C -0.118 4.118 15 C 0.340 3.660 16 F -0.078 7.078 17 F -0.207 7.207 18 F -0.121 7.121 19 F -0.197 7.197 20 F -0.268 7.268 21 C -0.126 4.126 22 C -0.228 4.228 23 H 0.142 0.858 24 H 0.214 0.786 25 H 0.253 0.747 26 H 0.093 0.907 27 H 0.129 0.871 28 H 0.223 0.777 29 H 0.249 0.751 30 H 0.207 0.793 31 H 0.183 0.817 32 H 0.151 0.849 Dipole moment (debyes) X Y Z Total from point charges -1.640 -25.975 -8.904 27.508 hybrid contribution -0.594 0.358 2.042 2.156 sum -2.235 -25.617 -6.862 26.614 Atomic orbital electron populations 1.90643 1.18916 1.91276 1.62591 1.17471 0.85869 0.86680 0.75937 1.90660 1.74362 1.36123 1.62608 1.22224 0.96106 0.97177 0.94771 1.22171 0.93608 1.00581 1.06533 1.22780 1.00958 0.85102 0.92080 1.67043 1.06871 1.31228 1.20823 1.18150 0.88292 0.86063 0.91489 1.44093 1.04826 1.03955 1.82064 1.20465 0.79574 0.90759 1.05252 1.19814 1.00651 0.95220 0.88368 1.22328 0.91400 0.94374 0.99293 1.22138 0.94887 0.93421 0.94195 1.22415 0.99771 1.05511 0.84112 1.27346 1.08754 0.83966 0.45896 1.99964 1.88202 1.90007 1.29663 1.99913 1.81759 1.96774 1.42219 1.99949 1.86304 1.39554 1.86339 1.99932 1.89900 1.55036 1.74800 1.99927 1.51431 1.83056 1.92343 1.21773 0.99237 0.89470 1.02094 1.21608 1.01173 0.90761 1.09278 0.85750 0.78597 0.74723 0.90701 0.87064 0.77700 0.75069 0.79271 0.81724 0.84900 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 494. 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 -0.72 -50.33 17.34 17.97 0.31 -50.02 16 2 C 0.50 33.10 8.03 70.39 0.57 33.66 16 3 O -0.72 -51.67 17.34 17.99 0.31 -51.35 16 4 C -0.09 -4.72 5.90 -19.92 -0.12 -4.83 16 5 C -0.21 -8.81 9.68 22.66 0.22 -8.59 16 6 C 0.15 4.76 11.16 84.63 0.94 5.70 16 7 N -0.54 -17.10 10.36 -193.39 -2.00 -19.10 16 8 C 0.40 12.34 7.65 133.07 1.02 13.36 16 9 N -0.71 -13.83 5.72 -348.86 -2.00 -15.83 16 10 C 0.16 2.27 5.01 85.63 0.43 2.70 16 11 C -0.04 -0.29 5.25 -19.86 -0.10 -0.40 16 12 C -0.06 0.06 9.70 22.27 0.22 0.27 16 13 C -0.03 0.10 10.05 22.27 0.22 0.33 16 14 C -0.10 -0.57 8.62 22.27 0.19 -0.38 16 15 C 0.34 5.41 4.82 22.27 0.11 5.51 16 16 F -0.08 -2.88 16.66 44.97 0.75 -2.13 16 17 F -0.21 -6.25 15.30 44.97 0.69 -5.56 16 18 F -0.12 -3.77 15.31 44.97 0.69 -3.08 16 19 F -0.20 -5.58 15.32 44.97 0.69 -4.89 16 20 F -0.27 -9.24 15.31 44.97 0.69 -8.55 16 21 C -0.11 -1.44 8.28 22.27 0.18 -1.26 16 22 C -0.20 -8.27 8.90 22.82 0.20 -8.06 16 23 H 0.12 5.46 7.74 -2.91 -0.02 5.44 16 24 H 0.20 4.47 8.06 -2.91 -0.02 4.45 16 25 H 0.41 6.31 8.59 -92.71 -0.80 5.52 16 26 H 0.07 1.31 7.86 -2.39 -0.02 1.29 16 27 H 0.11 1.31 7.88 -2.39 -0.02 1.30 16 28 H 0.21 -1.39 8.06 -2.91 -0.02 -1.42 16 29 H 0.23 -2.98 8.06 -2.91 -0.02 -3.00 16 30 H 0.19 0.85 7.40 -2.91 -0.02 0.83 16 31 H 0.17 2.83 7.40 -2.91 -0.02 2.80 16 32 H 0.13 5.30 6.38 -2.91 -0.02 5.28 16 Total: -1.00 -103.23 309.13 3.22 -100.01 By element: Atomic # 1 Polarization: 23.47 SS G_CDS: -0.99 Total: 22.49 kcal Atomic # 6 Polarization: 33.93 SS G_CDS: 4.08 Total: 38.01 kcal Atomic # 7 Polarization: -30.93 SS G_CDS: -4.00 Total: -34.93 kcal Atomic # 8 Polarization: -101.99 SS G_CDS: 0.62 Total: -101.37 kcal Atomic # 9 Polarization: -27.71 SS G_CDS: 3.50 Total: -24.21 kcal Total: -103.23 3.22 -100.01 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. REAL300011087086.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 380.836 kcal (2) G-P(sol) polarization free energy of solvation -103.232 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 277.603 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.219 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -100.013 kcal (6) G-S(sol) free energy of system = (1) + (5) 280.823 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 19.03 seconds