Wall clock time and date at job start Fri Jan 17 2020 00:42:32 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 C 2 2 N 1.46906 * 1 3 3 C 1.46897 * 110.99814 * 2 1 4 4 C 1.50694 * 109.47330 * 293.95439 * 3 2 1 5 5 C 1.35317 * 126.65757 * 90.28922 * 4 3 2 6 6 C 1.42330 * 103.91823 * 180.02562 * 5 4 3 7 7 C 1.48136 * 126.94846 * 180.02562 * 6 5 4 8 8 O 1.22212 * 120.00251 * 0.02562 * 7 6 5 9 9 O 1.22220 * 120.00417 * 179.97438 * 7 6 5 10 10 N 1.31048 * 106.10197 * 0.02562 * 6 5 4 11 11 O 1.20910 * 111.43124 * 359.70042 * 10 6 5 12 12 C 1.46905 * 110.99995 * 123.95456 * 2 1 3 13 13 C 1.50695 * 109.46944 * 66.04457 * 12 2 1 14 14 C 1.38211 * 120.00463 * 270.27282 * 13 12 2 15 15 C 1.38253 * 120.00479 * 180.02562 * 14 13 12 16 16 C 1.38222 * 119.99520 * 359.97295 * 15 14 13 17 17 C 1.38250 * 120.00414 * 359.97438 * 16 15 14 18 Xx 1.80997 * 120.00205 * 179.97438 * 17 16 15 19 18 F 7.25783 * 112.90567 * 192.94748 * 2 1 3 20 19 F 1.61001 * 89.99860 * 314.99951 * 18 17 16 21 20 F 1.61002 * 90.00359 * 135.00229 * 18 17 16 22 21 F 1.60994 * 90.00195 * 44.99978 * 18 17 16 23 22 F 1.61004 * 89.99985 * 225.00284 * 18 17 16 24 23 C 1.38213 * 119.99638 * 359.81510 * 17 16 15 25 24 H 1.08992 * 109.47459 * 59.99744 * 1 2 3 26 25 H 1.09004 * 109.47040 * 179.97438 * 1 2 3 27 26 H 1.09000 * 109.47033 * 299.99847 * 1 2 3 28 27 H 1.09009 * 109.47296 * 53.95365 * 3 2 1 29 28 H 1.09002 * 109.47055 * 173.95064 * 3 2 1 30 29 H 1.08003 * 128.03940 * 359.97208 * 5 4 3 31 30 H 1.09002 * 109.46783 * 186.04686 * 12 2 1 32 31 H 1.09005 * 109.46676 * 306.04728 * 12 2 1 33 32 H 1.08005 * 119.99440 * 359.97438 * 14 13 12 34 33 H 1.07997 * 120.00444 * 179.97438 * 15 14 13 35 34 H 1.08001 * 119.99552 * 179.97438 * 16 15 14 36 35 H 1.08010 * 119.99989 * 179.97438 * 24 17 16 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 7 1.4691 0.0000 0.0000 3 6 1.9954 1.3714 0.0000 4 6 1.6369 2.0471 -1.2984 5 6 0.5211 2.7694 -1.5520 6 6 0.6766 3.1750 -2.9074 7 6 -0.2636 3.9966 -3.7045 8 8 -1.3012 4.4001 -3.2003 9 8 -0.0013 4.2719 -4.8660 10 7 1.8198 2.6747 -3.3077 11 8 2.3633 2.0530 -2.4245 12 6 1.9955 -0.7660 1.1376 13 6 1.6370 -2.2204 0.9729 14 6 0.4487 -2.7021 1.4889 15 6 0.1200 -4.0365 1.3382 16 6 0.9795 -4.8888 0.6709 17 6 2.1676 -4.4068 0.1537 18 9 4.2939 -6.5156 -1.4979 19 9 3.0969 -6.6258 0.4369 20 9 3.4900 -4.4203 -1.8760 21 9 2.0482 -6.1476 -1.5266 22 9 4.5387 -4.8986 0.0876 23 6 2.4941 -3.0719 0.3006 24 1 -0.3634 0.5138 -0.8899 25 1 -0.3633 -1.0277 -0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.5611 1.9274 0.8310 28 1 3.0797 1.3444 0.1083 29 1 -0.2976 2.9868 -0.8820 30 1 3.0798 -0.6611 1.1756 31 1 1.5611 -0.3872 2.0628 32 1 -0.2226 -2.0361 2.0107 33 1 -0.8083 -4.4129 1.7419 34 1 0.7230 -5.9313 0.5535 35 1 3.4225 -2.6954 -0.1031 RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300018534620.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:42:32 Heat of formation + Delta-G solvation = 302.827584 kcal Electronic energy + Delta-G solvation = -31208.359174 eV Core-core repulsion = 25604.471334 eV Total energy + Delta-G solvation = -5603.887840 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 339.091 amu Computer time = 42.83 seconds Orbital eigenvalues (eV) -45.95706 -44.33488 -44.18862 -44.14453 -44.04546 -43.47079 -41.23773 -39.68766 -38.55406 -35.24186 -34.73695 -33.97541 -32.59613 -32.12004 -28.56616 -28.00871 -25.62996 -24.34246 -23.65164 -23.20500 -21.96267 -19.93355 -18.80033 -18.34902 -18.10003 -17.17442 -16.92018 -16.64493 -16.22691 -15.98910 -15.75147 -15.71938 -15.33393 -15.18684 -15.08214 -14.92592 -14.76476 -14.68526 -14.32834 -14.12198 -14.09642 -14.01181 -13.97173 -13.85211 -13.83872 -13.57021 -13.55573 -13.29145 -13.15082 -12.72181 -12.54033 -12.37931 -12.23119 -12.18135 -11.88026 -11.36080 -11.20032 -10.69644 -10.66085 -10.61743 -10.57212 -10.39025 -10.29328 -9.33211 -5.20861 -4.75375 -2.98950 -0.59926 -0.37392 0.46905 0.93599 1.97201 2.26007 2.79531 3.00461 3.13269 3.22725 3.27981 3.53494 3.59472 3.61556 3.72863 3.93024 4.09175 4.22582 4.31834 4.37199 4.47452 4.56427 4.59977 4.66858 4.74181 4.79643 4.83428 4.84435 5.01961 5.09794 5.20348 5.21092 5.86893 6.02440 7.34475 7.54748 8.00954 Molecular weight = 339.09amu Principal moments of inertia in cm(-1) A = 0.015902 B = 0.002806 C = 0.002635 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1760.395940 B = 9977.117143 C =10625.478019 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.005 3.995 2 N -0.561 5.561 3 C 0.149 3.851 4 C -0.028 4.028 5 C -0.185 4.185 6 C -0.086 4.086 7 C 0.542 3.458 8 O -0.700 6.700 9 O -0.716 6.716 10 N -0.367 5.367 11 O 0.127 5.873 12 C 0.091 3.909 13 C -0.016 4.016 14 C -0.078 4.078 15 C -0.034 4.034 16 C -0.116 4.116 17 C 0.317 3.683 18 F -0.225 7.225 19 F -0.155 7.155 20 F -0.165 7.165 21 F -0.166 7.166 22 F -0.158 7.158 23 C -0.106 4.106 24 H 0.037 0.963 25 H 0.090 0.910 26 H 0.067 0.933 27 H 0.111 0.889 28 H 0.128 0.872 29 H 0.187 0.813 30 H 0.114 0.886 31 H 0.114 0.886 32 H 0.209 0.791 33 H 0.224 0.776 34 H 0.181 0.819 35 H 0.168 0.832 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.855 -19.172 29.477 35.174 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 C -0.142 4.142 2 N -0.286 5.286 3 C 0.021 3.979 4 C -0.093 4.093 5 C -0.208 4.208 6 C -0.243 4.243 7 C 0.378 3.622 8 O -0.615 6.615 9 O -0.633 6.633 10 N -0.068 5.068 11 O 0.050 5.950 12 C -0.035 4.035 13 C -0.017 4.017 14 C -0.095 4.095 15 C -0.051 4.051 16 C -0.134 4.134 17 C 0.313 3.687 18 F -0.225 7.225 19 F -0.154 7.154 20 F -0.163 7.163 21 F -0.165 7.165 22 F -0.157 7.157 23 C -0.124 4.124 24 H 0.056 0.944 25 H 0.108 0.892 26 H 0.086 0.914 27 H 0.129 0.871 28 H 0.146 0.854 29 H 0.204 0.796 30 H 0.132 0.868 31 H 0.132 0.868 32 H 0.226 0.774 33 H 0.241 0.759 34 H 0.198 0.802 35 H 0.186 0.814 Dipole moment (debyes) X Y Z Total from point charges 1.334 -19.016 27.620 33.560 hybrid contribution 0.387 -0.425 -0.613 0.840 sum 1.721 -19.441 27.007 33.321 Atomic orbital electron populations 1.22702 0.86117 1.03581 1.01844 1.61697 1.09536 1.12885 1.44508 1.20695 1.03817 0.87324 0.86042 1.24993 0.91522 1.00868 0.91877 1.22680 1.01491 1.02253 0.94343 1.25842 0.96041 1.04427 0.97956 1.16328 0.83029 0.78545 0.84289 1.90663 1.30822 1.62886 1.77130 1.90698 1.81975 1.67259 1.23324 1.74179 1.10614 1.09577 1.12389 1.84724 1.41439 1.52243 1.16618 1.21371 1.03574 0.85351 0.93179 1.20156 0.92241 0.94827 0.94435 1.22372 0.94862 0.96599 0.95672 1.22070 0.98173 0.90770 0.94059 1.22268 0.87641 1.06182 0.97269 1.27890 0.74853 0.72673 0.93283 2.00000 1.70389 1.53764 1.98315 1.99918 1.67487 1.65835 1.82161 1.99922 1.90893 1.31754 1.93770 1.99918 1.40807 1.77042 1.98688 1.99920 1.72296 1.46172 1.97310 1.21835 1.04701 0.86222 0.99646 0.94402 0.89166 0.91428 0.87147 0.85385 0.79562 0.86788 0.86832 0.77437 0.75915 0.80195 0.81435 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 943. 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 C 0.01 0.05 8.93 127.69 1.14 1.19 16 2 N -0.56 -5.56 4.74 -931.63 -4.42 -9.98 16 3 C 0.15 1.81 5.52 85.56 0.47 2.29 16 4 C -0.03 -0.81 6.33 25.01 0.16 -0.65 16 5 C -0.19 -7.10 9.60 22.61 0.22 -6.88 16 6 C -0.09 -4.71 7.21 42.91 0.31 -4.41 16 7 C 0.54 37.80 8.08 70.45 0.57 38.37 16 8 O -0.70 -50.24 17.85 18.08 0.32 -49.91 16 9 O -0.72 -55.34 18.00 18.05 0.32 -55.01 16 10 N -0.37 -18.88 12.11 -49.51 -0.60 -19.48 16 11 O 0.13 4.93 11.18 71.93 0.80 5.74 16 12 C 0.09 0.04 5.12 85.55 0.44 0.48 16 13 C -0.02 -0.03 4.90 -19.87 -0.10 -0.13 16 14 C -0.08 0.37 7.89 22.27 0.18 0.54 16 15 C -0.03 0.15 10.05 22.27 0.22 0.37 16 16 C -0.12 -0.65 8.62 22.27 0.19 -0.45 16 17 C 0.32 4.67 4.82 22.27 0.11 4.77 16 18 F -0.22 -9.23 16.66 44.97 0.75 -8.49 16 19 F -0.16 -4.45 15.32 44.97 0.69 -3.76 16 20 F -0.16 -5.63 15.30 44.97 0.69 -4.94 16 21 F -0.17 -5.19 15.31 44.97 0.69 -4.50 16 22 F -0.16 -4.81 15.32 44.97 0.69 -4.12 16 23 C -0.11 -1.07 8.28 22.27 0.18 -0.89 16 24 H 0.04 0.76 6.35 -2.39 -0.02 0.75 16 25 H 0.09 0.49 5.87 -2.38 -0.01 0.47 16 26 H 0.07 0.26 8.14 -2.39 -0.02 0.24 16 27 H 0.11 0.65 8.12 -2.38 -0.02 0.63 16 28 H 0.13 0.96 7.93 -2.39 -0.02 0.94 16 29 H 0.19 6.17 8.06 -2.91 -0.02 6.14 16 30 H 0.11 -0.12 7.88 -2.39 -0.02 -0.13 16 31 H 0.11 -0.77 8.07 -2.38 -0.02 -0.79 16 32 H 0.21 -2.56 7.96 -2.91 -0.02 -2.58 16 33 H 0.22 -2.90 8.06 -2.91 -0.02 -2.93 16 34 H 0.18 0.95 7.40 -2.91 -0.02 0.93 16 35 H 0.17 2.14 7.40 -2.91 -0.02 2.12 16 Total: -1.00 -117.85 328.37 3.79 -114.06 By element: Atomic # 1 Polarization: 6.03 SS G_CDS: -0.24 Total: 5.80 kcal Atomic # 6 Polarization: 30.52 SS G_CDS: 4.09 Total: 34.61 kcal Atomic # 7 Polarization: -24.45 SS G_CDS: -5.02 Total: -29.47 kcal Atomic # 8 Polarization: -100.64 SS G_CDS: 1.45 Total: -99.19 kcal Atomic # 9 Polarization: -29.32 SS G_CDS: 3.50 Total: -25.81 kcal Total: -117.85 3.79 -114.06 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. REAL300018534620.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 416.890 kcal (2) G-P(sol) polarization free energy of solvation -117.850 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 299.040 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.788 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -114.062 kcal (6) G-S(sol) free energy of system = (1) + (5) 302.828 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 42.83 seconds