Wall clock time and date at job start Tue Jan 14 2020 14:09:52 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 1.21923 * 1 3 3 O 1.21925 * 119.99933 * 2 1 4 4 C 1.50701 * 120.00259 * 179.73020 * 2 1 3 5 5 C 1.55160 * 111.00333 * 246.34283 * 4 2 1 6 6 C 1.54328 * 102.93828 * 153.57473 * 5 4 2 7 7 N 1.47023 * 107.27194 * 337.81056 * 6 5 4 8 8 C 1.34782 * 125.64676 * 178.98610 * 7 6 5 9 9 O 1.21579 * 119.99829 * 179.97438 * 8 7 6 10 10 N 1.34779 * 119.99950 * 359.97438 * 8 7 6 11 11 C 1.39938 * 119.99797 * 175.36204 * 10 8 7 12 12 C 1.38841 * 120.07452 * 35.34174 * 11 10 8 13 13 C 1.38134 * 119.93474 * 179.97438 * 12 11 10 14 14 C 1.38258 * 120.06628 * 0.02562 * 13 12 11 15 15 C 1.38300 * 120.14135 * 359.97438 * 14 13 12 16 Xx 1.81000 * 119.96351 * 179.97438 * 15 14 13 17 16 F 9.01112 * 137.54885 * 187.69461 * 6 1 2 18 17 F 1.61006 * 89.99939 * 314.99633 * 16 15 14 19 18 F 1.61002 * 90.00054 * 135.00234 * 16 15 14 20 19 F 1.60994 * 90.00227 * 44.99983 * 16 15 14 21 20 F 1.61007 * 89.99828 * 224.99798 * 16 15 14 22 21 C 1.38093 * 120.06774 * 359.70326 * 15 14 13 23 22 C 1.47422 * 108.70417 * 358.93947 * 7 6 5 24 23 H 1.09001 * 110.88345 * 122.42270 * 4 2 1 25 24 H 1.08991 * 110.72099 * 271.93811 * 5 4 2 26 25 H 1.09003 * 110.71586 * 35.21703 * 5 4 2 27 26 H 1.09005 * 109.87935 * 97.22724 * 6 5 4 28 27 H 1.08997 * 109.88061 * 218.38942 * 6 5 4 29 28 H 0.97004 * 119.99700 * 355.34883 * 10 8 7 30 29 H 1.08008 * 120.03133 * 359.94919 * 12 11 10 31 30 H 1.07998 * 119.96466 * 179.97438 * 13 12 11 32 31 H 1.08005 * 119.92897 * 179.97438 * 14 13 12 33 32 H 1.08008 * 120.03103 * 180.02562 * 22 15 14 34 33 H 1.09000 * 110.36685 * 265.28798 * 23 7 6 35 34 H 1.08996 * 110.36238 * 142.96818 * 23 7 6 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 0.0061 5 6 2.7542 -1.4898 1.3338 6 6 2.8583 -3.0241 1.4629 7 7 1.7787 -3.6047 0.6511 8 6 1.5411 -4.9211 0.4860 9 8 0.6154 -5.2890 -0.2110 10 7 2.3298 -5.8296 1.0935 11 6 2.0261 -7.1926 1.0018 12 6 1.4778 -7.7062 -0.1659 13 6 1.1796 -9.0521 -0.2535 14 6 1.4260 -9.8875 0.8203 15 6 1.9720 -9.3790 1.9847 16 9 2.5764 -11.4534 4.6359 17 9 0.8435 -11.1516 3.1901 18 9 3.7404 -9.8022 3.5854 19 9 2.9348 -11.5647 2.3900 20 9 1.6492 -9.3891 4.3856 21 6 2.2785 -8.0357 2.0762 22 6 0.9985 -2.5086 0.0486 23 1 2.6400 -1.3726 -0.8532 24 1 3.7448 -1.0406 1.2639 25 1 2.1970 -1.0693 2.1709 26 1 3.8252 -3.3627 1.0906 27 1 2.7369 -3.3174 2.5056 28 1 3.1080 -5.5387 1.5942 29 1 1.2843 -7.0539 -1.0047 30 1 0.7528 -9.4520 -1.1613 31 1 1.1916 -10.9394 0.7495 32 1 2.7053 -7.6393 2.9857 33 1 0.1327 -2.2742 0.6680 34 1 0.6831 -2.7772 -0.9596 RHF calculation, no. of doubly occupied orbitals= 62 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300013493735.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 14:09:52 Heat of formation + Delta-G solvation = 223.863911 kcal Electronic energy + Delta-G solvation = -29857.159656 eV Core-core repulsion = 24378.073835 eV Total energy + Delta-G solvation = -5479.085821 eV No. of doubly occupied orbitals = 62 Molecular weight (most abundant/longest-lived isotopes) = 327.091 amu Computer time = 31.69 seconds Orbital eigenvalues (eV) -44.54444 -44.28529 -43.87186 -43.72216 -43.46197 -42.28126 -40.81053 -39.80960 -38.07452 -36.27395 -34.95655 -33.02027 -32.50274 -30.87092 -29.99290 -25.73376 -24.22164 -23.55187 -23.17733 -21.10916 -20.04035 -19.56736 -18.53021 -17.88841 -17.63432 -17.02709 -16.51617 -16.19177 -15.83159 -15.52974 -15.46237 -15.23019 -15.20621 -15.00984 -14.89707 -14.77869 -14.34409 -14.31017 -14.18098 -14.03318 -14.00564 -13.92932 -13.76845 -13.49622 -13.43157 -13.33980 -13.27465 -13.04134 -12.80216 -12.48604 -12.13287 -12.06701 -11.95930 -11.78808 -11.53249 -11.05340 -10.75036 -10.39706 -10.29924 -10.05957 -9.69031 -9.52999 -5.23136 -4.79649 -3.07984 -0.65307 -0.50340 1.06217 1.64820 2.07786 2.48807 2.83741 2.97150 3.17835 3.30697 3.53782 3.57775 3.66252 3.75846 3.98344 4.16123 4.26787 4.34618 4.44098 4.45518 4.66350 4.70269 4.71638 4.79979 4.90157 4.92226 5.00058 5.08114 5.23835 5.25176 5.68695 6.58610 7.09586 7.99552 8.29759 Molecular weight = 327.09amu Principal moments of inertia in cm(-1) A = 0.025785 B = 0.002761 C = 0.002630 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1085.660918 B =10140.495568 C =10644.774928 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.732 6.732 2 C 0.481 3.519 3 O -0.737 6.737 4 C -0.158 4.158 5 C -0.105 4.105 6 C 0.101 3.899 7 N -0.623 5.623 8 C 0.725 3.275 9 O -0.596 6.596 10 N -0.661 5.661 11 C 0.229 3.771 12 C -0.102 4.102 13 C -0.011 4.011 14 C -0.118 4.118 15 C 0.373 3.627 16 F -0.078 7.078 17 F -0.202 7.202 18 F -0.263 7.263 19 F -0.204 7.204 20 F -0.122 7.122 21 C -0.154 4.154 22 C 0.158 3.842 23 H 0.095 0.905 24 H 0.100 0.900 25 H 0.055 0.945 26 H 0.111 0.889 27 H 0.099 0.901 28 H 0.432 0.568 29 H 0.179 0.821 30 H 0.230 0.770 31 H 0.194 0.806 32 H 0.186 0.814 33 H 0.052 0.948 34 H 0.068 0.932 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.567 -23.846 -0.578 24.741 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 -0.650 6.650 2 C 0.320 3.680 3 O -0.656 6.656 4 C -0.180 4.180 5 C -0.143 4.143 6 C -0.021 4.021 7 N -0.358 5.358 8 C 0.428 3.572 9 O -0.474 6.474 10 N -0.310 5.310 11 C 0.131 3.869 12 C -0.122 4.122 13 C -0.028 4.028 14 C -0.137 4.137 15 C 0.367 3.633 16 F -0.078 7.078 17 F -0.200 7.200 18 F -0.261 7.261 19 F -0.203 7.203 20 F -0.122 7.122 21 C -0.175 4.175 22 C 0.035 3.965 23 H 0.113 0.887 24 H 0.118 0.882 25 H 0.074 0.926 26 H 0.129 0.871 27 H 0.117 0.883 28 H 0.273 0.727 29 H 0.196 0.804 30 H 0.246 0.754 31 H 0.210 0.790 32 H 0.203 0.797 33 H 0.071 0.929 34 H 0.086 0.914 Dipole moment (debyes) X Y Z Total from point charges 5.697 -23.650 -1.095 24.351 hybrid contribution 0.617 -0.182 1.652 1.773 sum 6.313 -23.832 0.557 24.661 Atomic orbital electron populations 1.90607 1.20011 1.91421 1.62921 1.18918 0.86023 0.88054 0.75009 1.90603 1.74455 1.36994 1.63500 1.23107 0.98581 0.95501 1.00795 1.22369 1.01257 0.95551 0.95095 1.22373 0.90788 0.92408 0.96483 1.47700 1.33746 1.02962 1.51440 1.15242 0.81766 0.79772 0.80450 1.90919 1.33589 1.78773 1.44167 1.42399 1.30318 1.02160 1.56145 1.16918 0.98624 0.82358 0.89024 1.22274 0.95598 0.96832 0.97486 1.21839 0.95408 0.89680 0.95880 1.22276 1.00380 1.06361 0.84646 1.26840 1.04622 0.71906 0.59949 1.99964 1.97382 1.95380 1.15071 1.99933 1.93498 1.56542 1.70055 1.99925 1.47655 1.99567 1.78977 1.99913 1.97217 1.97112 1.26045 1.99949 1.36684 1.80134 1.95387 1.21239 1.07015 0.87725 1.01499 1.21653 0.93359 0.83399 0.98120 0.88715 0.88157 0.92574 0.87143 0.88278 0.72743 0.80405 0.75361 0.78955 0.79700 0.92926 0.91377 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 758. 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 -49.91 16.63 19.04 0.32 -49.59 16 2 C 0.48 29.50 7.37 71.24 0.53 30.02 16 3 O -0.74 -50.48 17.99 19.04 0.34 -50.14 16 4 C -0.16 -6.74 3.51 -10.15 -0.04 -6.77 16 5 C -0.10 -3.29 6.41 31.79 0.20 -3.09 16 6 C 0.10 1.99 6.16 86.73 0.53 2.52 16 7 N -0.62 -16.43 3.33 -829.76 -2.76 -19.19 16 8 C 0.72 16.70 8.33 179.05 1.49 18.20 16 9 O -0.60 -17.17 14.05 -3.97 -0.06 -17.22 16 10 N -0.66 -8.78 5.29 -317.19 -1.68 -10.46 16 11 C 0.23 2.67 6.29 38.15 0.24 2.91 16 12 C -0.10 -0.93 8.70 22.39 0.19 -0.73 16 13 C -0.01 -0.03 10.04 22.25 0.22 0.19 16 14 C -0.12 -1.00 8.62 22.29 0.19 -0.80 16 15 C 0.37 5.97 4.82 22.25 0.11 6.08 16 16 F -0.08 -2.70 16.66 44.97 0.75 -1.96 16 17 F -0.20 -5.70 15.31 44.97 0.69 -5.01 16 18 F -0.26 -7.95 15.30 44.97 0.69 -7.26 16 19 F -0.20 -5.85 15.31 44.97 0.69 -5.16 16 20 F -0.12 -3.51 15.32 44.97 0.69 -2.83 16 21 C -0.15 -1.97 8.54 22.39 0.19 -1.78 16 22 C 0.16 6.03 6.01 86.85 0.52 6.56 16 23 H 0.09 3.73 8.14 -2.39 -0.02 3.71 16 24 H 0.10 2.80 8.14 -2.39 -0.02 2.78 16 25 H 0.06 1.98 8.03 -2.39 -0.02 1.96 16 26 H 0.11 1.32 8.13 -2.38 -0.02 1.30 16 27 H 0.10 1.41 8.14 -2.39 -0.02 1.39 16 28 H 0.43 3.15 7.81 -92.71 -0.72 2.42 16 29 H 0.18 2.04 6.24 -2.91 -0.02 2.03 16 30 H 0.23 -1.29 8.06 -2.91 -0.02 -1.32 16 31 H 0.19 1.23 7.39 -2.91 -0.02 1.20 16 32 H 0.19 2.21 7.39 -2.91 -0.02 2.19 16 33 H 0.05 2.35 7.42 -2.39 -0.02 2.33 16 34 H 0.07 2.66 8.04 -2.39 -0.02 2.64 16 Total: -1.00 -95.97 312.92 3.12 -92.85 By element: Atomic # 1 Polarization: 23.58 SS G_CDS: -0.94 Total: 22.64 kcal Atomic # 6 Polarization: 48.92 SS G_CDS: 4.39 Total: 53.31 kcal Atomic # 7 Polarization: -25.20 SS G_CDS: -4.44 Total: -29.64 kcal Atomic # 8 Polarization: -117.55 SS G_CDS: 0.60 Total: -116.95 kcal Atomic # 9 Polarization: -25.71 SS G_CDS: 3.50 Total: -22.21 kcal Total: -95.97 3.12 -92.85 kcal The number of atoms in the molecule is 34 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. REAL300013493735.mol2 35 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 316.716 kcal (2) G-P(sol) polarization free energy of solvation -95.968 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 220.748 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.116 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -92.852 kcal (6) G-S(sol) free energy of system = (1) + (5) 223.864 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 31.69 seconds