Wall clock time and date at job start Mon Jan 13 2020 19:41:01 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 C 1.53000 * 1 3 3 C 1.53007 * 109.47048 * 2 1 4 4 C 1.53003 * 109.47390 * 120.00220 * 2 1 3 5 5 N 1.46493 * 109.47218 * 172.35737 * 4 2 1 6 6 C 1.46501 * 120.00086 * 81.24489 * 5 4 2 7 7 C 1.50696 * 109.47257 * 89.99923 * 6 5 4 8 8 N 1.32100 * 126.53578 * 270.31774 * 7 6 5 9 9 N 1.28942 * 107.64379 * 179.97438 * 8 7 6 10 10 N 1.28785 * 108.89148 * 359.97438 * 9 8 7 11 11 N 1.28939 * 108.89307 * 359.75384 * 10 9 8 12 12 C 1.34782 * 119.99921 * 261.24347 * 5 4 2 13 13 O 1.21549 * 119.99918 * 180.30830 * 12 5 4 14 14 C 1.47845 * 119.99721 * 0.31178 * 12 5 4 15 15 C 1.39574 * 120.14761 * 30.81060 * 14 12 5 16 16 C 1.37959 * 119.85173 * 179.97438 * 15 14 12 17 17 C 1.38359 * 120.14502 * 0.02562 * 16 15 14 18 Xx 1.80999 * 119.85164 * 179.97438 * 17 16 15 19 18 F 8.23231 * 74.95880 * 188.36228 * 2 1 3 20 19 F 1.61000 * 90.00017 * 135.00219 * 18 17 16 21 20 F 1.61000 * 89.99983 * 315.00219 * 18 17 16 22 21 F 1.61001 * 90.00096 * 225.00379 * 18 17 16 23 22 F 1.61001 * 89.99904 * 45.00379 * 18 17 16 24 23 C 1.38359 * 120.29255 * 359.96322 * 17 16 15 25 24 C 1.37956 * 120.14679 * 359.78035 * 24 17 16 26 25 H 1.09008 * 109.46989 * 59.99886 * 1 2 3 27 26 H 1.09004 * 109.46535 * 179.97438 * 1 2 3 28 27 H 1.08990 * 109.47286 * 299.99902 * 1 2 3 29 28 H 1.09000 * 109.47647 * 240.00499 * 2 1 3 30 29 H 1.09001 * 109.47228 * 179.97438 * 3 2 1 31 30 H 1.08999 * 109.47376 * 300.00142 * 3 2 1 32 31 H 1.09000 * 109.46489 * 59.99790 * 3 2 1 33 32 H 1.09001 * 109.46794 * 292.35694 * 4 2 1 34 33 H 1.09002 * 109.46659 * 52.35559 * 4 2 1 35 34 H 1.09004 * 109.47080 * 209.99835 * 6 5 4 36 35 H 1.09002 * 109.47349 * 329.99525 * 6 5 4 37 36 H 1.07992 * 120.07063 * 359.95702 * 15 14 12 38 37 H 1.08000 * 119.92600 * 180.02562 * 16 15 14 39 38 H 1.08005 * 119.92712 * 180.02562 * 24 17 16 40 39 H 1.08003 * 120.07398 * 180.02562 * 25 24 17 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 6 1.5300 0.0000 0.0000 3 6 2.0400 1.4426 0.0000 4 6 2.0401 -0.7213 1.2492 5 7 3.4934 -0.8824 1.1609 6 6 4.3769 0.2302 1.5186 7 6 4.7108 0.1546 2.9862 8 7 4.0354 0.7104 3.9761 9 7 4.6397 0.4146 5.0760 10 7 5.6702 -0.3085 4.8042 11 7 5.7311 -0.4858 3.5286 12 6 4.0179 -2.0542 0.7505 13 8 5.2239 -2.1897 0.6825 14 6 3.1261 -3.1747 0.3829 15 6 1.8663 -2.9187 -0.1606 16 6 1.0394 -3.9689 -0.5019 17 6 1.4563 -5.2736 -0.3061 18 9 -0.6064 -7.8657 -1.1562 19 9 1.6028 -7.4017 -1.4541 20 9 -0.8735 -5.8892 -0.0581 21 9 0.7056 -7.3742 0.6384 22 9 0.0237 -5.9166 -2.1506 23 6 2.7040 -5.5342 0.2320 24 6 3.5428 -4.4933 0.5727 25 1 -0.3633 0.5139 -0.8900 26 1 -0.3632 -1.0277 -0.0005 27 1 -0.3633 0.5138 0.8899 28 1 1.8934 -0.5137 -0.8900 29 1 3.1300 1.4426 0.0005 30 1 1.6767 1.9564 -0.8899 31 1 1.6766 1.9563 0.8900 32 1 1.7926 -0.1346 2.1339 33 1 1.5694 -1.7019 1.3201 34 1 5.2944 0.1682 0.9335 35 1 3.8751 1.1747 1.3084 36 1 1.5395 -1.9008 -0.3132 37 1 0.0644 -3.7722 -0.9228 38 1 3.0237 -6.5549 0.3819 39 1 4.5167 -4.6981 0.9922 RHF calculation, no. of doubly occupied orbitals= 67 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. 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 REAL300019856411.mol2 40 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 19:41:01 Heat of formation + Delta-G solvation = 449.386303 kcal Electronic energy + Delta-G solvation = -34510.325222 eV Core-core repulsion = 28887.266439 eV Total energy + Delta-G solvation = -5623.058783 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 352.124 amu Computer time = 10.78 seconds Orbital eigenvalues (eV) -43.43851 -43.39470 -42.78373 -42.56667 -42.46270 -41.45127 -41.05209 -39.04735 -37.44763 -34.08109 -32.57863 -32.13005 -30.64563 -30.22116 -27.75583 -26.86075 -26.01928 -23.79023 -23.43162 -21.26769 -20.65766 -20.35564 -19.40482 -17.80933 -17.14229 -16.38819 -15.93985 -15.66381 -15.44794 -15.02442 -14.51480 -14.33747 -14.20550 -14.01898 -13.90345 -13.82793 -13.76941 -13.48650 -13.31377 -13.20777 -13.17198 -12.93691 -12.88957 -12.67459 -12.53681 -12.35560 -12.32101 -12.26134 -12.21144 -12.06398 -11.94674 -11.78887 -11.40253 -11.35315 -11.08678 -10.99267 -10.94354 -10.23161 -10.17595 -10.02528 -9.98648 -9.84893 -9.16332 -8.59934 -8.42458 -8.42145 -7.83710 -4.10332 -3.74411 -2.40904 -0.32676 0.08475 2.11271 2.63152 3.01980 3.34592 3.59674 3.80941 4.00334 4.02454 4.37083 4.43807 4.47874 4.51289 4.59550 4.75144 4.88807 4.93639 4.99127 5.10896 5.20130 5.28683 5.37961 5.44681 5.47740 5.53734 5.59977 5.70403 5.71900 5.81639 5.94991 6.05740 6.17270 6.51339 7.17355 7.46871 7.90701 7.95180 8.03404 8.50853 11.27132 Molecular weight = 352.12amu Principal moments of inertia in cm(-1) A = 0.013918 B = 0.003368 C = 0.003021 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2011.343411 B = 8311.397165 C = 9267.256752 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.154 4.154 2 C -0.127 4.127 3 C -0.156 4.156 4 C 0.085 3.915 5 N -0.584 5.584 6 C 0.222 3.778 7 C 0.028 3.972 8 N -0.381 5.381 9 N -0.197 5.197 10 N -0.198 5.198 11 N -0.365 5.365 12 C 0.553 3.447 13 O -0.498 6.498 14 C -0.102 4.102 15 C -0.072 4.072 16 C -0.116 4.116 17 C 0.382 3.618 18 F -0.017 7.017 19 F -0.183 7.183 20 F -0.123 7.123 21 F -0.222 7.222 22 F -0.239 7.239 23 C -0.115 4.115 24 C -0.013 4.013 25 H 0.064 0.936 26 H 0.056 0.944 27 H 0.066 0.934 28 H 0.079 0.921 29 H 0.069 0.931 30 H 0.057 0.943 31 H 0.065 0.935 32 H 0.099 0.901 33 H 0.086 0.914 34 H 0.093 0.907 35 H 0.100 0.900 36 H 0.203 0.797 37 H 0.182 0.818 38 H 0.185 0.815 39 H 0.186 0.814 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.548 -3.479 -14.357 18.152 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 -0.211 4.211 2 C -0.146 4.146 3 C -0.212 4.212 4 C -0.038 4.038 5 N -0.315 5.315 6 C 0.098 3.902 7 C -0.254 4.254 8 N -0.248 5.248 9 N -0.188 5.188 10 N -0.189 5.189 11 N -0.230 5.230 12 C 0.338 3.662 13 O -0.372 6.372 14 C -0.105 4.105 15 C -0.089 4.089 16 C -0.134 4.134 17 C 0.375 3.625 18 F -0.017 7.017 19 F -0.181 7.181 20 F -0.123 7.123 21 F -0.219 7.219 22 F -0.236 7.236 23 C -0.133 4.133 24 C -0.031 4.031 25 H 0.083 0.917 26 H 0.075 0.925 27 H 0.085 0.915 28 H 0.097 0.903 29 H 0.088 0.912 30 H 0.076 0.924 31 H 0.084 0.916 32 H 0.117 0.883 33 H 0.104 0.896 34 H 0.111 0.889 35 H 0.118 0.882 36 H 0.219 0.781 37 H 0.199 0.801 38 H 0.202 0.798 39 H 0.203 0.797 Dipole moment (debyes) X Y Z Total from point charges -9.601 -3.566 -13.291 16.779 hybrid contribution -1.161 -1.114 -1.025 1.907 sum -10.762 -4.680 -14.316 18.511 Atomic orbital electron populations 1.21908 0.93871 1.02153 1.03214 1.21761 0.96571 0.98353 0.97933 1.22073 1.02227 0.94497 1.02441 1.22327 0.80117 1.01880 0.99513 1.47858 1.06887 1.12739 1.64060 1.19569 0.93894 0.87809 0.88928 1.25449 0.96964 1.05760 0.97226 1.74587 1.28749 1.25230 0.96193 1.77957 1.05127 1.15321 1.20411 1.78010 1.16826 1.17020 1.07086 1.74730 1.22886 1.22875 1.02494 1.17792 0.87529 0.81959 0.78902 1.90899 1.13542 1.80985 1.51759 1.20777 0.95052 0.95619 0.99089 1.22950 0.91131 0.99310 0.95513 1.21797 1.04820 0.84605 1.02166 1.27095 0.75532 0.59445 1.00473 1.99966 1.18069 1.84398 1.99227 1.99916 1.32209 1.87146 1.98836 1.99954 1.93942 1.80900 1.37458 1.99927 1.65761 1.65061 1.91182 1.99925 1.89415 1.98345 1.35950 1.21760 0.88258 1.04282 0.98959 1.21560 0.99090 0.87466 0.95005 0.91703 0.92496 0.91464 0.90311 0.91226 0.92426 0.91572 0.88288 0.89598 0.88884 0.88180 0.78065 0.80076 0.79819 0.79701 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 184. 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 -0.15 -0.88 9.02 37.16 0.34 -0.54 16 2 C -0.13 -0.95 2.09 -90.61 -0.19 -1.14 16 3 C -0.16 -1.32 8.24 37.16 0.31 -1.01 16 4 C 0.08 0.91 4.41 -4.04 -0.02 0.89 16 5 N -0.58 -8.47 2.44 -176.18 -0.43 -8.90 16 6 C 0.22 3.97 5.31 -5.20 -0.03 3.95 16 7 C 0.03 0.70 7.94 -156.73 -1.24 -0.54 16 8 N -0.38 -10.35 12.43 32.43 0.40 -9.94 16 9 N -0.20 -5.88 13.47 60.35 0.81 -5.07 16 10 N -0.20 -6.02 13.47 60.35 0.81 -5.21 16 11 N -0.36 -10.44 12.43 32.43 0.40 -10.04 16 12 C 0.55 8.13 7.45 -12.33 -0.09 8.04 16 13 O -0.50 -9.26 16.31 5.32 0.09 -9.17 16 14 C -0.10 -1.05 5.43 -104.97 -0.57 -1.62 16 15 C -0.07 -0.54 7.42 -39.19 -0.29 -0.83 16 16 C -0.12 -0.89 8.60 -39.64 -0.34 -1.23 16 17 C 0.38 3.90 4.83 -39.49 -0.19 3.71 16 18 F -0.02 -0.28 16.66 2.25 0.04 -0.24 16 19 F -0.18 -2.83 15.30 2.25 0.03 -2.79 16 20 F -0.12 -1.77 15.30 2.25 0.03 -1.73 16 21 F -0.22 -3.49 15.30 2.25 0.03 -3.45 16 22 F -0.24 -3.62 15.30 2.25 0.03 -3.59 16 23 C -0.12 -1.00 8.60 -39.64 -0.34 -1.34 16 24 C -0.01 -0.12 9.60 -39.18 -0.38 -0.49 16 25 H 0.06 0.32 8.14 -51.92 -0.42 -0.10 16 26 H 0.06 0.25 7.63 -51.93 -0.40 -0.15 16 27 H 0.07 0.42 8.14 -51.93 -0.42 0.00 16 28 H 0.08 0.50 6.69 -51.93 -0.35 0.15 16 29 H 0.07 0.68 5.15 -51.93 -0.27 0.41 16 30 H 0.06 0.40 8.14 -51.93 -0.42 -0.02 16 31 H 0.07 0.61 8.14 -51.93 -0.42 0.19 16 32 H 0.10 1.28 8.12 -51.93 -0.42 0.86 16 33 H 0.09 0.77 4.72 -51.93 -0.25 0.52 16 34 H 0.09 1.70 7.42 -51.93 -0.39 1.31 16 35 H 0.10 1.52 4.90 -51.93 -0.25 1.27 16 36 H 0.20 1.23 1.68 -52.49 -0.09 1.14 16 37 H 0.18 1.08 7.38 -52.49 -0.39 0.70 16 38 H 0.18 1.42 7.38 -52.48 -0.39 1.03 16 39 H 0.19 1.57 7.94 -52.48 -0.42 1.15 16 LS Contribution 338.91 15.07 5.11 5.11 Total: -1.00 -37.77 338.91 -0.96 -38.73 By element: Atomic # 1 Polarization: 13.76 SS G_CDS: -5.29 Total: 8.47 kcal Atomic # 6 Polarization: 10.87 SS G_CDS: -3.04 Total: 7.83 kcal Atomic # 7 Polarization: -41.16 SS G_CDS: 2.00 Total: -39.15 kcal Atomic # 8 Polarization: -9.26 SS G_CDS: 0.09 Total: -9.17 kcal Atomic # 9 Polarization: -11.98 SS G_CDS: 0.18 Total: -11.81 kcal Total LS contribution 5.11 Total: 5.11 kcal Total: -37.77 -0.96 -38.73 kcal The number of atoms in the molecule is 39 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. REAL300019856411.mol2 40 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 488.113 kcal (2) G-P(sol) polarization free energy of solvation -37.771 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 450.342 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.956 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -38.726 kcal (6) G-S(sol) free energy of system = (1) + (5) 449.386 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.79 seconds