Wall clock time and date at job start Mon Jan 13 2020 20:27:46 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 1.21551 * 1 3 3 C 1.47850 * 120.00044 * 2 1 4 4 C 1.39571 * 120.14574 * 218.54101 * 3 2 1 5 5 C 1.37951 * 119.85584 * 180.02562 * 4 3 2 6 6 C 1.38362 * 120.14126 * 0.02562 * 5 4 3 7 Xx 1.81004 * 119.85046 * 179.97438 * 6 5 4 8 7 F 7.66767 * 120.00294 * 0.02562 * 2 1 3 9 8 F 1.61000 * 89.99883 * 134.99825 * 7 6 5 10 9 F 1.61000 * 90.00117 * 314.99825 * 7 6 5 11 10 F 1.61003 * 90.00046 * 224.99788 * 7 6 5 12 11 F 1.61001 * 90.00245 * 44.99979 * 7 6 5 13 12 C 1.38356 * 120.29619 * 359.97384 * 6 5 4 14 13 C 1.37957 * 120.14089 * 359.72303 * 13 6 5 15 14 N 1.34777 * 120.00053 * 179.72594 * 2 1 3 16 15 C 1.47079 * 120.88311 * 186.09700 * 15 2 1 17 16 C 1.53234 * 108.52371 * 128.81826 * 16 15 2 18 17 N 1.46896 * 109.34274 * 53.83224 * 17 16 15 19 18 C 1.38170 * 111.00385 * 172.74939 * 18 17 16 20 19 N 1.33228 * 126.71710 * 0.31193 * 19 18 17 21 20 N 1.28923 * 107.50115 * 179.97438 * 20 19 18 22 21 N 1.28711 * 109.21906 * 359.97438 * 21 20 19 23 22 N 1.28929 * 109.21229 * 359.75156 * 22 21 20 24 23 C 1.46901 * 111.26350 * 296.89857 * 18 17 16 25 24 C 1.47081 * 120.88227 * 5.81841 * 15 2 1 26 25 H 1.08002 * 120.07336 * 359.97438 * 4 3 2 27 26 H 1.08001 * 119.92991 * 179.97438 * 5 4 3 28 27 H 1.08002 * 119.92950 * 179.97438 * 13 6 5 29 28 H 1.07999 * 120.07488 * 179.97438 * 14 13 6 30 29 H 1.09001 * 109.63011 * 248.52894 * 16 15 2 31 30 H 1.09010 * 109.62631 * 9.10421 * 16 15 2 32 31 H 1.09007 * 109.49456 * 173.79222 * 17 16 15 33 32 H 1.09004 * 109.49057 * 293.87174 * 17 16 15 34 33 H 1.09004 * 109.49188 * 183.06696 * 24 18 17 35 34 H 1.09002 * 109.49330 * 303.13706 * 24 18 17 36 35 H 1.08998 * 109.71565 * 351.03194 * 25 15 2 37 36 H 1.09000 * 109.29469 * 111.45626 * 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 1.2804 0.0000 4 6 3.1228 1.4154 -0.7520 5 6 3.8081 2.6126 -0.7472 6 6 3.3402 3.6781 0.0013 7 9 5.0497 6.6402 0.0030 8 9 2.8609 6.0458 -0.1781 9 9 5.6310 4.4445 0.1828 10 9 4.0893 5.3346 1.6023 11 9 4.4027 5.1558 -1.5975 12 6 2.1830 3.5509 0.7490 13 6 1.4848 2.3611 0.7480 14 7 1.8894 -1.1672 0.0056 15 6 3.3538 -1.1928 0.1398 16 6 3.7227 -2.1655 1.2648 17 7 3.1001 -3.4702 1.0036 18 6 3.5390 -4.4183 1.9077 19 7 4.4027 -4.2289 2.9043 20 7 4.5463 -5.3566 3.5124 21 7 3.8097 -6.2434 2.9401 22 7 3.1763 -5.6992 1.9578 23 6 1.6344 -3.3724 1.0130 24 6 1.1793 -2.4495 -0.1163 25 1 3.4897 0.5841 -1.3357 26 1 4.7123 2.7183 -1.3284 27 1 1.8233 4.3863 1.3315 28 1 0.5819 2.2629 1.3323 29 1 3.8015 -1.5282 -0.7957 30 1 3.7165 -0.1945 0.3852 31 1 4.8059 -2.2810 1.3053 32 1 3.3623 -1.7746 2.2164 33 1 1.2029 -4.3633 0.8709 34 1 1.3031 -2.9648 1.9681 35 1 0.1046 -2.2831 -0.0426 36 1 1.4174 -2.9030 -1.0784 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300019931611.mol2 37 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 20:27:46 Heat of formation + Delta-G solvation = 426.130930 kcal Electronic energy + Delta-G solvation = -33166.156764 eV Core-core repulsion = 27503.975120 eV Total energy + Delta-G solvation = -5662.181644 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 351.104 amu Computer time = 19.53 seconds Orbital eigenvalues (eV) -44.58544 -44.34354 -43.86085 -43.74669 -43.52764 -43.30752 -42.12602 -40.37628 -39.07088 -36.00599 -33.45667 -33.00361 -32.89487 -31.85303 -31.01787 -28.15033 -25.45315 -24.98818 -24.29815 -22.95094 -22.54109 -21.92872 -20.66411 -18.97592 -17.92934 -17.41482 -16.96498 -16.80901 -16.53896 -16.28007 -16.24634 -15.95063 -15.44120 -15.32990 -15.16095 -15.10994 -15.02122 -14.82953 -14.52942 -14.42057 -14.29044 -14.20000 -14.03890 -13.98037 -13.71480 -13.57497 -13.40175 -13.36513 -13.18867 -12.92969 -12.75725 -12.63121 -12.50844 -12.40428 -12.24783 -12.07563 -11.45967 -11.32390 -11.09283 -11.08373 -10.88501 -10.79800 -10.73664 -10.66597 -9.89023 -8.99229 -5.25709 -4.82819 -3.14850 -1.12933 -0.54977 1.18044 1.53124 1.92653 2.03752 2.10608 2.58781 2.66519 2.90168 2.91971 3.29116 3.32932 3.71329 3.81089 3.99308 4.02531 4.11868 4.18556 4.29625 4.29910 4.38534 4.41720 4.53757 4.64144 4.64962 4.74408 4.79284 4.85472 4.99909 5.14455 5.21559 5.58782 6.03423 6.11141 6.16403 6.45423 6.77902 8.98958 Molecular weight = 351.10amu Principal moments of inertia in cm(-1) A = 0.017334 B = 0.002668 C = 0.002460 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1614.906717 B =10493.559862 C =11379.846312 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.550 6.550 2 C 0.570 3.430 3 C -0.110 4.110 4 C -0.016 4.016 5 C -0.105 4.105 6 C 0.374 3.626 7 F -0.070 7.070 8 F -0.255 7.255 9 F -0.211 7.211 10 F -0.119 7.119 11 F -0.205 7.205 12 C -0.108 4.108 13 C 0.004 3.996 14 N -0.600 5.600 15 C 0.107 3.893 16 C 0.053 3.947 17 N -0.432 5.432 18 C 0.240 3.760 19 N -0.421 5.421 20 N -0.211 5.211 21 N -0.211 5.211 22 N -0.409 5.409 23 C 0.054 3.946 24 C 0.134 3.866 25 H 0.219 0.781 26 H 0.201 0.799 27 H 0.195 0.805 28 H 0.203 0.797 29 H 0.121 0.879 30 H 0.129 0.871 31 H 0.088 0.912 32 H 0.030 0.970 33 H 0.083 0.917 34 H 0.020 0.980 35 H 0.107 0.893 36 H 0.105 0.895 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.103 18.746 -11.233 22.690 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 -0.429 6.429 2 C 0.358 3.642 3 C -0.114 4.114 4 C -0.034 4.034 5 C -0.123 4.123 6 C 0.369 3.631 7 F -0.070 7.070 8 F -0.254 7.254 9 F -0.209 7.209 10 F -0.118 7.118 11 F -0.203 7.203 12 C -0.125 4.125 13 C -0.014 4.014 14 N -0.332 5.332 15 C -0.015 4.015 16 C -0.076 4.076 17 N -0.157 5.157 18 C -0.131 4.131 19 N -0.289 5.289 20 N -0.204 5.204 21 N -0.204 5.204 22 N -0.276 5.276 23 C -0.074 4.074 24 C 0.011 3.989 25 H 0.235 0.765 26 H 0.218 0.782 27 H 0.212 0.788 28 H 0.220 0.780 29 H 0.138 0.862 30 H 0.147 0.853 31 H 0.106 0.894 32 H 0.048 0.952 33 H 0.101 0.899 34 H 0.039 0.961 35 H 0.125 0.875 36 H 0.123 0.877 Dipole moment (debyes) X Y Z Total from point charges -6.276 17.769 -10.974 21.807 hybrid contribution 0.469 1.661 0.731 1.874 sum -5.808 19.430 -10.244 22.719 Atomic orbital electron populations 1.90868 1.14087 1.87045 1.50891 1.17971 0.86561 0.83121 0.76554 1.20447 0.96279 0.94970 0.99665 1.22084 0.90598 0.93630 0.97039 1.21956 1.04922 0.86173 0.99205 1.27619 0.84160 0.46911 1.04449 1.99965 1.79925 1.52225 1.74886 1.99927 1.65786 1.95679 1.63974 1.99931 1.71906 1.85500 1.63604 1.99949 1.35554 1.77698 1.98603 1.99913 1.89242 1.64827 1.66364 1.21898 0.89872 1.00854 0.99888 1.21587 0.98423 0.85054 0.96296 1.48200 1.08655 1.05693 1.70641 1.22588 0.78362 1.00637 0.99879 1.22443 1.00649 0.86691 0.97829 1.58569 1.07785 1.05704 1.43688 1.24470 1.00778 0.92187 0.95711 1.75041 1.23524 1.21371 1.08975 1.77808 1.22118 0.95510 1.24950 1.77885 1.09863 1.26567 1.06071 1.74927 1.27112 1.06588 1.18925 1.22437 0.85507 1.01276 0.98214 1.21662 0.98128 0.80781 0.98303 0.76475 0.78224 0.78775 0.78036 0.86151 0.85297 0.89378 0.95191 0.89898 0.96149 0.87463 0.87723 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 361. 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 -0.55 -11.45 16.35 -3.87 -0.06 -11.52 16 2 C 0.57 7.84 7.35 86.79 0.64 8.47 16 3 C -0.11 -0.73 5.16 -20.09 -0.10 -0.84 16 4 C -0.02 -0.03 7.41 22.52 0.17 0.13 16 5 C -0.11 -0.63 8.60 22.23 0.19 -0.44 16 6 C 0.37 4.67 4.83 22.33 0.11 4.77 16 7 F -0.07 -2.28 16.66 44.97 0.75 -1.53 16 8 F -0.26 -7.03 15.29 44.97 0.69 -6.34 16 9 F -0.21 -5.54 15.30 44.97 0.69 -4.85 16 10 F -0.12 -2.99 15.30 44.97 0.69 -2.31 16 11 F -0.20 -5.50 15.30 44.97 0.69 -4.81 16 12 C -0.11 -0.80 8.60 22.23 0.19 -0.61 16 13 C 0.00 0.02 9.63 22.53 0.22 0.24 16 14 N -0.60 -9.01 3.02 -822.23 -2.48 -11.49 16 15 C 0.11 1.34 4.98 86.35 0.43 1.77 16 16 C 0.05 1.42 5.06 86.38 0.44 1.86 16 17 N -0.43 -15.57 4.68 -707.68 -3.31 -18.88 16 18 C 0.24 12.07 7.49 260.95 1.95 14.02 16 19 N -0.42 -23.30 11.50 -59.09 -0.68 -23.98 16 20 N -0.21 -12.75 13.45 37.02 0.50 -12.25 16 21 N -0.21 -12.83 13.45 37.02 0.50 -12.33 16 22 N -0.41 -23.17 12.18 -59.09 -0.72 -23.89 16 23 C 0.05 1.66 5.53 86.23 0.48 2.14 16 24 C 0.13 2.60 6.58 86.19 0.57 3.16 16 25 H 0.22 -0.85 6.41 -2.91 -0.02 -0.86 16 26 H 0.20 0.86 7.38 -2.91 -0.02 0.84 16 27 H 0.20 1.20 7.38 -2.91 -0.02 1.18 16 28 H 0.20 0.43 8.05 -2.91 -0.02 0.41 16 29 H 0.12 0.93 8.03 -2.39 -0.02 0.92 16 30 H 0.13 0.68 4.87 -2.38 -0.01 0.67 16 31 H 0.09 2.60 7.88 -2.38 -0.02 2.59 16 32 H 0.03 0.91 8.14 -2.39 -0.02 0.89 16 33 H 0.08 2.82 7.85 -2.38 -0.02 2.80 16 34 H 0.02 0.68 8.14 -2.39 -0.02 0.66 16 35 H 0.11 2.04 7.05 -2.39 -0.02 2.02 16 36 H 0.10 1.71 8.14 -2.39 -0.02 1.69 16 Total: -1.00 -87.98 323.01 2.28 -85.70 By element: Atomic # 1 Polarization: 14.03 SS G_CDS: -0.23 Total: 13.80 kcal Atomic # 6 Polarization: 29.41 SS G_CDS: 5.27 Total: 34.68 kcal Atomic # 7 Polarization: -96.62 SS G_CDS: -6.20 Total: -102.82 kcal Atomic # 8 Polarization: -11.45 SS G_CDS: -0.06 Total: -11.52 kcal Atomic # 9 Polarization: -23.34 SS G_CDS: 3.50 Total: -19.84 kcal Total: -87.98 2.28 -85.70 kcal The number of atoms in the molecule is 36 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. REAL300019931611.mol2 37 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 511.830 kcal (2) G-P(sol) polarization free energy of solvation -87.982 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 423.848 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.283 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -85.699 kcal (6) G-S(sol) free energy of system = (1) + (5) 426.131 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 19.53 seconds