Wall clock time and date at job start Mon Jan 13 2020 17:48:08 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 O 2 2 C 1.21571 * 1 3 3 N 1.34776 * 119.99737 * 2 1 4 4 C 1.39858 * 120.00557 * 355.36306 * 3 2 1 5 5 C 1.38939 * 120.01537 * 35.35702 * 4 3 2 6 6 C 1.38205 * 120.16328 * 180.02562 * 5 4 3 7 7 C 1.38058 * 120.19180 * 359.97438 * 6 5 4 8 8 C 1.39350 * 120.02902 * 359.97438 * 7 6 5 9 9 C 1.48488 * 120.08281 * 180.02562 * 8 7 6 10 10 N 1.32846 * 126.65890 * 180.31013 * 9 8 7 11 11 N 1.28936 * 107.55100 * 180.02562 * 10 9 8 12 12 N 1.28737 * 109.10562 * 359.97438 * 11 10 9 13 13 N 1.28930 * 109.10791 * 359.73313 * 12 11 10 14 14 C 1.38719 * 120.01383 * 215.08706 * 4 3 2 15 15 C 1.47807 * 119.99983 * 179.71997 * 2 1 3 16 16 C 1.39590 * 120.14966 * 180.27463 * 15 2 1 17 17 C 1.37944 * 119.85291 * 180.02562 * 16 15 2 18 18 C 1.38363 * 120.15187 * 0.02562 * 17 16 15 19 Xx 1.80991 * 119.85616 * 179.97438 * 18 17 16 20 19 F 7.66735 * 119.99857 * 179.73933 * 2 1 3 21 20 F 1.61001 * 90.00214 * 135.00214 * 19 18 17 22 21 F 1.60998 * 90.00097 * 315.00093 * 19 18 17 23 22 F 1.60996 * 90.00406 * 225.00195 * 19 18 17 24 23 F 1.60999 * 90.00078 * 45.00098 * 19 18 17 25 24 C 1.38360 * 120.28924 * 359.95900 * 18 17 16 26 25 C 1.37955 * 120.15005 * 359.76724 * 25 18 17 27 26 H 0.97005 * 119.99480 * 175.35752 * 3 2 1 28 27 H 1.07997 * 119.91564 * 359.97438 * 5 4 3 29 28 H 1.08000 * 119.90707 * 179.97438 * 6 5 4 30 29 H 1.08000 * 119.98643 * 179.97438 * 7 6 5 31 30 H 1.08001 * 120.09666 * 0.22963 * 14 4 3 32 31 H 1.08000 * 120.06950 * 359.97438 * 16 15 2 33 32 H 1.08008 * 119.92669 * 180.02562 * 17 16 15 34 33 H 1.08007 * 119.92328 * 179.97438 * 25 18 17 35 34 H 1.07997 * 120.07765 * 179.97438 * 26 25 18 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 1.2157 0.0000 0.0000 3 7 1.8895 1.1672 0.0000 4 6 1.1937 2.3765 -0.0979 5 6 -0.0491 2.5142 0.5077 6 6 -0.7396 3.7076 0.4124 7 6 -0.1981 4.7694 -0.2844 8 6 1.0484 4.6404 -0.8939 9 6 1.6322 5.7817 -1.6431 10 7 2.8004 5.8010 -2.2754 11 7 2.9405 6.9715 -2.7978 12 7 1.9059 7.6845 -2.5176 13 7 1.0850 6.9799 -1.8163 14 6 1.7467 3.4407 -0.7949 15 6 1.9547 -1.2800 0.0063 16 6 3.3506 -1.2837 0.0121 17 6 4.0342 -2.4818 0.0173 18 6 3.3393 -3.6784 0.0164 19 9 5.0492 -6.6401 0.0302 20 9 3.2536 -5.8133 1.1578 21 9 5.2349 -4.6784 -1.1126 22 9 3.2632 -5.8169 -1.1190 23 9 5.2254 -4.6748 1.1643 24 6 1.9557 -3.6819 0.0110 25 6 1.2598 -2.4907 0.0113 26 1 2.8572 1.1686 0.0680 27 1 -0.4770 1.6864 1.0535 28 1 -1.7056 3.8100 0.8844 29 1 -0.7407 5.7003 -0.3570 30 1 2.7130 3.3361 -1.2659 31 1 3.8942 -0.3504 0.0116 32 1 5.1142 -2.4860 0.0223 33 1 1.4193 -4.6193 0.0098 34 1 0.1799 -2.4948 0.0067 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. 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 REAL300019645451.mol2 35 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 17:48:08 Heat of formation + Delta-G solvation = 457.544960 kcal Electronic energy + Delta-G solvation = -31801.446691 eV Core-core repulsion = 26132.449989 eV Total energy + Delta-G solvation = -5668.996702 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 358.077 amu Computer time = 10.01 seconds Orbital eigenvalues (eV) -43.69154 -43.64217 -43.04038 -42.78488 -42.68911 -41.50223 -41.19939 -39.90090 -38.21089 -35.26126 -32.68074 -32.43870 -31.62496 -30.83392 -29.53385 -28.27026 -24.92328 -24.12193 -23.22051 -22.40245 -21.35659 -20.44061 -19.72714 -19.05634 -17.36153 -16.69557 -16.12926 -16.00129 -15.99069 -15.60674 -15.06587 -14.78863 -14.61423 -14.45596 -14.28099 -14.11952 -14.08547 -14.04491 -13.63789 -13.48533 -13.41764 -13.36200 -13.16206 -12.83021 -12.68727 -12.60615 -12.52797 -12.45852 -12.28726 -12.18602 -11.65469 -11.57169 -11.25748 -11.19068 -10.64658 -10.56107 -10.43974 -10.34512 -10.29829 -10.17402 -9.15265 -9.10930 -8.59807 -8.57088 -8.19468 -7.34710 -4.31965 -3.97998 -2.67839 -0.72248 -0.20744 1.36501 1.59953 1.83364 2.36306 2.66828 3.05915 3.29637 3.51446 3.66591 3.76639 3.84423 4.29259 4.34198 4.58926 4.63484 4.70173 4.72553 4.95990 5.04490 5.12445 5.18477 5.43882 5.50763 5.70095 5.77577 6.17219 6.30584 6.40558 6.72880 6.77136 6.96913 7.21101 7.41803 7.56338 7.75177 7.80893 8.34596 11.11746 Molecular weight = 358.08amu Principal moments of inertia in cm(-1) A = 0.019292 B = 0.002019 C = 0.001884 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1451.018247 B =13862.053696 C =14860.045582 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.500 6.500 2 C 0.559 3.441 3 N -0.653 5.653 4 C 0.123 3.877 5 C -0.129 4.129 6 C -0.106 4.106 7 C -0.107 4.107 8 C 0.064 3.936 9 C 0.078 3.922 10 N -0.371 5.371 11 N -0.189 5.189 12 N -0.189 5.189 13 N -0.368 5.368 14 C -0.119 4.119 15 C -0.110 4.110 16 C -0.038 4.038 17 C -0.111 4.111 18 C 0.382 3.618 19 F -0.004 7.004 20 F -0.178 7.178 21 F -0.119 7.119 22 F -0.224 7.224 23 F -0.237 7.237 24 C -0.113 4.113 25 C -0.010 4.010 26 H 0.410 0.590 27 H 0.134 0.866 28 H 0.125 0.875 29 H 0.132 0.868 30 H 0.133 0.867 31 H 0.178 0.822 32 H 0.185 0.815 33 H 0.186 0.814 34 H 0.188 0.812 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.812 -22.638 8.934 24.351 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 -0.375 6.375 2 C 0.345 3.655 3 N -0.298 5.298 4 C 0.031 3.969 5 C -0.150 4.150 6 C -0.125 4.125 7 C -0.127 4.127 8 C 0.060 3.940 9 C -0.200 4.200 10 N -0.237 5.237 11 N -0.180 5.180 12 N -0.180 5.180 13 N -0.233 5.233 14 C -0.142 4.142 15 C -0.113 4.113 16 C -0.056 4.056 17 C -0.129 4.129 18 C 0.374 3.626 19 F -0.004 7.004 20 F -0.177 7.177 21 F -0.118 7.118 22 F -0.220 7.220 23 F -0.234 7.234 24 C -0.131 4.131 25 C -0.028 4.028 26 H 0.247 0.753 27 H 0.151 0.849 28 H 0.143 0.857 29 H 0.150 0.850 30 H 0.151 0.849 31 H 0.196 0.804 32 H 0.202 0.798 33 H 0.203 0.797 34 H 0.205 0.795 Dipole moment (debyes) X Y Z Total from point charges -1.211 -21.740 8.317 23.308 hybrid contribution 1.025 -1.836 0.364 2.134 sum -0.186 -23.577 8.681 25.125 Atomic orbital electron populations 1.90865 1.12588 1.86664 1.47385 1.17747 0.87292 0.82763 0.77723 1.43192 1.10738 1.04274 1.71625 1.17395 0.94340 0.84684 1.00487 1.21078 0.94611 0.98401 1.00882 1.20909 0.99738 0.92424 0.99418 1.21298 0.94966 0.99375 0.97106 1.17364 0.92698 0.89953 0.93987 1.23693 0.94365 0.94615 1.07334 1.74833 1.17783 1.16919 1.14134 1.77946 1.20579 0.97853 1.21654 1.77959 0.99375 1.26106 1.14533 1.74867 1.27893 1.02868 1.17703 1.20862 1.01590 0.92047 0.99671 1.20550 0.93742 0.95255 1.01803 1.21585 0.92571 0.95540 0.95941 1.21708 1.05513 0.84919 1.00755 1.26948 0.79990 0.50077 1.05561 1.99968 1.47030 1.70874 1.82531 1.99916 1.56768 1.75877 1.85119 1.99956 1.66657 1.87602 1.57601 1.99927 1.47182 1.76116 1.98807 1.99925 1.96116 1.98137 1.29190 1.21767 0.88648 1.01932 1.00722 1.21510 1.01961 0.85901 0.93430 0.75336 0.84854 0.85686 0.85042 0.84890 0.80448 0.79804 0.79707 0.79456 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 165. 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 -0.50 -5.67 13.79 5.30 0.07 -5.60 16 2 C 0.56 4.52 7.61 -12.35 -0.09 4.43 16 3 N -0.65 -5.64 5.28 -10.75 -0.06 -5.70 16 4 C 0.12 1.65 6.29 -83.76 -0.53 1.12 16 5 C -0.13 -1.76 8.69 -39.33 -0.34 -2.10 16 6 C -0.11 -1.53 10.03 -39.66 -0.40 -1.93 16 7 C -0.11 -1.92 9.70 -39.23 -0.38 -2.30 16 8 C 0.06 1.33 5.87 -104.92 -0.62 0.71 16 9 C 0.08 2.06 7.93 -156.43 -1.24 0.82 16 10 N -0.37 -10.49 12.15 32.14 0.39 -10.10 16 11 N -0.19 -5.71 13.46 60.35 0.81 -4.90 16 12 N -0.19 -5.73 13.45 60.35 0.81 -4.91 16 13 N -0.37 -10.58 12.15 32.14 0.39 -10.19 16 14 C -0.12 -2.01 9.62 -39.06 -0.38 -2.38 16 15 C -0.11 -0.48 5.87 -104.97 -0.62 -1.10 16 16 C -0.04 -0.09 9.54 -39.18 -0.37 -0.47 16 17 C -0.11 -0.43 8.60 -39.64 -0.34 -0.77 16 18 C 0.38 2.50 4.83 -39.49 -0.19 2.31 16 19 F 0.00 -0.06 16.66 2.25 0.04 -0.02 16 20 F -0.18 -2.25 15.29 2.25 0.03 -2.21 16 21 F -0.12 -1.41 15.30 2.25 0.03 -1.38 16 22 F -0.22 -2.84 15.30 2.25 0.03 -2.81 16 23 F -0.24 -3.02 15.29 2.25 0.03 -2.99 16 24 C -0.11 -0.49 8.60 -39.64 -0.34 -0.83 16 25 C -0.01 -0.03 9.60 -39.18 -0.38 -0.41 16 26 H 0.41 2.05 6.87 -40.82 -0.28 1.77 16 27 H 0.13 1.68 6.23 -52.49 -0.33 1.35 16 28 H 0.13 1.44 8.06 -52.49 -0.42 1.02 16 29 H 0.13 2.42 7.88 -52.49 -0.41 2.01 16 30 H 0.13 2.19 7.88 -52.49 -0.41 1.78 16 31 H 0.18 -0.09 6.41 -52.49 -0.34 -0.43 16 32 H 0.18 0.56 7.38 -52.48 -0.39 0.17 16 33 H 0.19 0.67 7.38 -52.48 -0.39 0.28 16 34 H 0.19 0.44 7.65 -52.49 -0.40 0.04 16 LS Contribution 326.64 15.07 4.92 4.92 Total: -1.00 -38.74 326.64 -2.06 -40.80 By element: Atomic # 1 Polarization: 11.35 SS G_CDS: -3.37 Total: 7.98 kcal Atomic # 6 Polarization: 3.31 SS G_CDS: -6.21 Total: -2.90 kcal Atomic # 7 Polarization: -38.15 SS G_CDS: 2.35 Total: -35.80 kcal Atomic # 8 Polarization: -5.67 SS G_CDS: 0.07 Total: -5.60 kcal Atomic # 9 Polarization: -9.58 SS G_CDS: 0.18 Total: -9.41 kcal Total LS contribution 4.92 Total: 4.92 kcal Total: -38.74 -2.06 -40.80 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. REAL300019645451.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 498.347 kcal (2) G-P(sol) polarization free energy of solvation -38.739 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 459.608 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.063 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -40.802 kcal (6) G-S(sol) free energy of system = (1) + (5) 457.545 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.01 seconds