Wall clock time and date at job start Mon Jan 13 2020 19:24:54 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.50695 * 109.47390 * 89.99689 * 3 2 1 5 5 C 1.38213 * 120.00149 * 270.26933 * 4 3 2 6 6 C 1.38257 * 119.99889 * 179.97438 * 5 4 3 7 7 C 1.38207 * 120.00295 * 359.97438 * 6 5 4 8 8 C 1.38256 * 120.00214 * 359.96893 * 7 6 5 9 Xx 1.80998 * 120.00478 * 179.97438 * 8 7 6 10 9 F 7.25612 * 136.05760 * 81.64243 * 2 1 3 11 10 F 1.61000 * 90.00072 * 315.00820 * 9 8 7 12 11 F 1.60997 * 90.00092 * 135.00527 * 9 8 7 13 12 F 1.61001 * 89.99597 * 45.00523 * 9 8 7 14 13 F 1.61001 * 90.00403 * 225.00523 * 9 8 7 15 14 C 1.38214 * 119.99664 * 359.82467 * 8 7 6 16 15 C 1.34771 * 120.00084 * 179.97438 * 2 1 3 17 16 O 1.21283 * 120.00062 * 180.02562 * 16 2 1 18 17 C 1.50700 * 120.00216 * 0.02562 * 16 2 1 19 18 H 1.09001 * 112.84958 * 309.67238 * 18 16 2 20 19 C 1.53777 * 113.61339 * 80.86384 * 18 16 2 21 20 C 1.53780 * 87.08301 * 89.11923 * 20 18 16 22 21 C 1.53773 * 113.61659 * 178.47289 * 18 16 2 23 22 H 1.09005 * 113.65706 * 156.32853 * 22 18 16 24 23 C 1.50706 * 113.73285 * 25.35714 * 22 18 16 25 24 O 1.21921 * 120.00070 * 243.05822 * 24 22 18 26 25 O 1.21919 * 119.99735 * 63.05874 * 24 22 18 27 26 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 28 27 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 29 28 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 30 29 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 31 30 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 32 31 H 1.08000 * 119.99799 * 359.97438 * 5 4 3 33 32 H 1.08005 * 120.00005 * 179.97438 * 6 5 4 34 33 H 1.08005 * 120.00576 * 179.97438 * 7 6 5 35 34 H 1.08005 * 120.00179 * 179.97438 * 15 8 7 36 35 H 1.09002 * 113.61834 * 203.66986 * 20 18 16 37 36 H 1.09001 * 113.61326 * 334.56649 * 20 18 16 38 37 H 1.09000 * 113.61771 * 139.98126 * 21 20 18 39 38 H 1.08998 * 113.61051 * 270.88400 * 21 20 18 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 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4486 1.7038 1.4207 5 6 1.5245 2.4972 2.0741 6 6 1.7547 2.8960 3.3778 7 6 2.9085 2.5008 4.0278 8 6 3.8324 1.7062 3.3747 9 9 6.6897 0.7319 4.9818 10 9 5.5469 2.6886 4.7760 11 9 5.1409 -0.3101 3.6756 12 9 4.4817 0.8253 5.5358 13 9 6.2061 1.5532 2.9157 14 6 3.6003 1.3041 2.0729 15 6 2.1389 -1.1671 0.0005 16 8 3.3518 -1.1671 0.0010 17 6 1.3855 -2.4723 0.0005 18 1 0.6182 -2.5181 0.7734 19 6 0.8843 -2.8942 -1.3907 20 6 2.2325 -3.6113 -1.5724 21 6 2.2973 -3.7100 -0.0364 22 1 1.8297 -4.6098 0.3634 23 6 3.6739 -3.4663 0.5266 24 8 4.6536 -3.5720 -0.1913 25 8 3.8077 -3.1634 1.6999 26 1 -0.3633 -0.0001 -1.0277 27 1 -0.3633 -0.8900 0.5139 28 1 -0.3634 0.8900 0.5138 29 1 3.1499 1.1384 -0.5139 30 1 1.6084 2.0284 -0.5139 31 1 0.6226 2.8057 1.5663 32 1 1.0328 3.5163 3.8882 33 1 3.0886 2.8126 5.0461 34 1 4.3222 0.6837 1.5625 35 1 0.0304 -3.5710 -1.3605 36 1 0.7389 -2.0579 -2.0745 37 1 2.1495 -4.5780 -2.0690 38 1 3.0090 -2.9787 -2.0024 RHF calculation, no. of doubly occupied orbitals= 65 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300005947768.mol2 39 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 19:24:54 Heat of formation + Delta-G solvation = 275.555914 kcal Electronic energy + Delta-G solvation = -33954.418647 eV Core-core repulsion = 28387.462651 eV Total energy + Delta-G solvation = -5566.955996 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 340.111 amu Computer time = 36.74 seconds Orbital eigenvalues (eV) -42.83054 -42.44459 -42.32337 -42.16767 -41.94464 -40.72568 -39.88078 -37.45700 -35.41754 -35.36720 -32.63087 -31.71324 -31.61277 -28.09546 -26.66454 -25.45932 -24.97382 -23.16540 -22.12544 -20.38937 -18.73644 -17.76295 -17.45987 -16.43083 -16.20189 -15.98150 -15.50309 -14.91155 -14.56767 -14.26738 -13.97419 -13.88126 -13.52730 -13.36410 -13.08397 -12.99495 -12.83029 -12.81162 -12.67273 -12.64698 -12.48778 -12.47523 -12.38899 -12.32906 -12.18361 -12.12629 -12.08013 -11.94562 -11.90546 -11.74281 -11.67617 -10.98117 -10.66094 -10.63791 -10.23896 -9.97822 -9.90725 -9.82886 -9.57298 -9.56799 -9.01211 -8.67868 -7.15382 -7.02799 -6.59536 -3.50260 -3.00452 -2.07431 0.15274 0.31135 2.57364 3.10874 3.19588 3.65124 3.84046 4.09575 4.23785 4.30400 4.60029 4.82507 4.93997 4.99406 5.07800 5.13097 5.20400 5.27188 5.32889 5.43514 5.51199 5.52956 5.59064 5.62352 5.74797 5.85900 5.95629 6.07173 6.29149 6.47738 6.54305 6.67788 6.93501 7.14089 7.33598 7.52263 8.68814 11.09070 11.43301 Molecular weight = 340.11amu Principal moments of inertia in cm(-1) A = 0.012797 B = 0.005124 C = 0.004039 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2187.506436 B = 5463.696254 C = 6930.698145 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.082 3.918 2 N -0.629 5.629 3 C 0.156 3.844 4 C -0.050 4.050 5 C -0.095 4.095 6 C -0.072 4.072 7 C -0.108 4.108 8 C 0.370 3.630 9 F -0.150 7.150 10 F -0.210 7.210 11 F -0.066 7.066 12 F -0.193 7.193 13 F -0.172 7.172 14 C -0.086 4.086 15 C 0.524 3.476 16 O -0.465 6.465 17 C -0.112 4.112 18 H 0.088 0.912 19 C -0.127 4.127 20 C -0.116 4.116 21 C -0.165 4.165 22 H 0.083 0.917 23 C 0.521 3.479 24 O -0.694 6.694 25 O -0.703 6.703 26 H 0.056 0.944 27 H 0.075 0.925 28 H 0.065 0.935 29 H 0.105 0.895 30 H 0.104 0.896 31 H 0.161 0.839 32 H 0.174 0.826 33 H 0.177 0.823 34 H 0.187 0.813 35 H 0.082 0.918 36 H 0.060 0.940 37 H 0.056 0.944 38 H 0.085 0.915 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -18.863 17.344 -2.257 25.724 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 -0.061 4.061 2 N -0.366 5.366 3 C 0.033 3.967 4 C -0.052 4.052 5 C -0.113 4.113 6 C -0.090 4.090 7 C -0.126 4.126 8 C 0.364 3.636 9 F -0.150 7.150 10 F -0.208 7.208 11 F -0.065 7.065 12 F -0.191 7.191 13 F -0.171 7.171 14 C -0.104 4.104 15 C 0.311 3.689 16 O -0.333 6.333 17 C -0.133 4.133 18 H 0.106 0.894 19 C -0.165 4.165 20 C -0.153 4.153 21 C -0.186 4.186 22 H 0.101 0.899 23 C 0.356 3.644 24 O -0.610 6.610 25 O -0.620 6.620 26 H 0.075 0.925 27 H 0.094 0.906 28 H 0.084 0.916 29 H 0.123 0.877 30 H 0.122 0.878 31 H 0.179 0.821 32 H 0.191 0.809 33 H 0.195 0.805 34 H 0.204 0.796 35 H 0.101 0.899 36 H 0.079 0.921 37 H 0.075 0.925 38 H 0.104 0.896 Dipole moment (debyes) X Y Z Total from point charges -17.803 17.364 -2.145 24.961 hybrid contribution 0.660 -0.588 0.797 1.190 sum -17.143 16.775 -1.348 24.023 Atomic orbital electron populations 1.21785 0.79535 1.03045 1.01756 1.47992 1.06737 1.04728 1.77136 1.20366 1.00461 0.86715 0.89140 1.20629 0.89520 0.96591 0.98460 1.21644 0.99360 0.95705 0.94562 1.21302 0.93284 1.00073 0.94298 1.21765 0.89645 0.96578 1.04579 1.26694 0.55187 0.99000 0.82763 1.99998 1.99322 1.83104 1.32552 1.99915 1.92669 1.57686 1.70537 1.99937 1.98737 1.62781 1.44999 1.99919 1.82980 1.92194 1.44015 1.99921 1.94654 1.98146 1.24332 1.21962 0.98937 0.99462 0.90010 1.20456 0.88298 0.84372 0.75783 1.90882 1.13096 1.85479 1.43890 1.22156 0.99120 0.93274 0.98777 0.89390 1.22880 0.98766 1.00076 0.94762 1.22731 0.95192 0.99933 0.97473 1.23818 1.03587 0.94763 0.96428 0.89872 1.17513 0.85139 0.76314 0.85434 1.90564 1.41079 1.63934 1.65443 1.90596 1.88665 1.60349 1.22350 0.92515 0.90623 0.91629 0.87699 0.87761 0.82123 0.80925 0.80545 0.79600 0.89910 0.92079 0.92513 0.89641 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 738. 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 0.08 0.63 10.19 59.85 0.61 1.24 16 2 N -0.63 -8.03 2.86 -182.95 -0.52 -8.55 16 3 C 0.16 1.56 5.53 -5.20 -0.03 1.53 16 4 C -0.05 -0.50 5.46 -104.62 -0.57 -1.07 16 5 C -0.09 -0.50 9.70 -39.58 -0.38 -0.89 16 6 C -0.07 -0.37 10.05 -39.59 -0.40 -0.77 16 7 C -0.11 -1.06 8.62 -39.59 -0.34 -1.40 16 8 C 0.37 5.70 4.82 -39.58 -0.19 5.51 16 9 F -0.15 -3.90 16.66 2.25 0.04 -3.86 16 10 F -0.21 -4.32 15.31 2.25 0.03 -4.28 16 11 F -0.07 -1.77 15.31 2.25 0.03 -1.73 16 12 F -0.19 -4.22 15.32 2.25 0.03 -4.19 16 13 F -0.17 -3.99 15.31 2.25 0.03 -3.95 16 14 C -0.09 -1.29 8.28 -39.58 -0.33 -1.62 16 15 C 0.52 10.42 6.77 -10.99 -0.07 10.35 16 16 O -0.46 -12.18 12.32 -21.63 -0.27 -12.45 16 17 C -0.11 -2.17 3.04 -90.97 -0.28 -2.44 16 18 H 0.09 1.48 7.02 -51.93 -0.36 1.12 16 19 C -0.13 -1.98 7.57 -25.92 -0.20 -2.18 16 20 C -0.12 -2.47 6.98 -25.78 -0.18 -2.65 16 21 C -0.16 -4.17 4.18 -90.82 -0.38 -4.55 16 22 H 0.08 1.96 8.14 -51.93 -0.42 1.54 16 23 C 0.52 17.79 4.69 36.01 0.17 17.96 16 24 O -0.69 -26.25 16.91 -25.46 -0.43 -26.68 16 25 O -0.70 -26.45 17.52 -26.25 -0.46 -26.91 16 26 H 0.06 0.36 8.14 -51.93 -0.42 -0.06 16 27 H 0.08 0.64 6.25 -51.93 -0.32 0.31 16 28 H 0.06 0.28 8.06 -51.93 -0.42 -0.14 16 29 H 0.10 1.30 7.37 -51.93 -0.38 0.92 16 30 H 0.10 0.52 8.02 -51.93 -0.42 0.10 16 31 H 0.16 0.19 8.05 -52.49 -0.42 -0.23 16 32 H 0.17 0.14 8.06 -52.48 -0.42 -0.28 16 33 H 0.18 1.58 7.40 -52.48 -0.39 1.19 16 34 H 0.19 3.65 6.93 -52.48 -0.36 3.28 16 35 H 0.08 1.06 8.14 -51.93 -0.42 0.64 16 36 H 0.06 0.82 8.09 -51.93 -0.42 0.40 16 37 H 0.06 1.10 8.14 -51.93 -0.42 0.67 16 38 H 0.09 2.08 7.77 -51.93 -0.40 1.68 16 LS Contribution 338.98 15.07 5.11 5.11 Total: -1.00 -52.36 338.98 -4.98 -57.35 By element: Atomic # 1 Polarization: 17.15 SS G_CDS: -6.02 Total: 11.13 kcal Atomic # 6 Polarization: 21.59 SS G_CDS: -2.57 Total: 19.02 kcal Atomic # 7 Polarization: -8.03 SS G_CDS: -0.52 Total: -8.55 kcal Atomic # 8 Polarization: -64.88 SS G_CDS: -1.16 Total: -66.03 kcal Atomic # 9 Polarization: -18.19 SS G_CDS: 0.18 Total: -18.02 kcal Total LS contribution 5.11 Total: 5.11 kcal Total: -52.36 -4.98 -57.35 kcal The number of atoms in the molecule is 38 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. REAL300005947768.mol2 39 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 332.901 kcal (2) G-P(sol) polarization free energy of solvation -52.360 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 280.541 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.985 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -57.345 kcal (6) G-S(sol) free energy of system = (1) + (5) 275.556 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 36.74 seconds