Wall clock time and date at job start Mon Jan 13 2020 18:10:21 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 1.21567 * 1 3 3 C 1.47720 * 120.00237 * 2 1 4 4 C 1.39276 * 120.10563 * 125.76463 * 3 2 1 5 5 C 1.39156 * 119.75471 * 179.97438 * 4 3 2 6 Xx 1.57001 * 120.01297 * 179.97438 * 5 4 3 7 6 O 1.42003 * 120.00151 * 0.02562 * 6 5 4 8 7 O 1.42000 * 120.00011 * 180.02562 * 6 5 4 9 8 C 1.39609 * 119.96992 * 0.25606 * 5 4 3 10 9 C 1.37901 * 120.22141 * 359.48458 * 9 5 4 11 10 C 1.38485 * 120.23927 * 0.51630 * 10 9 5 12 11 F 1.35100 * 119.98549 * 179.76383 * 11 10 9 13 12 N 1.34773 * 119.99836 * 179.97438 * 2 1 3 14 13 C 1.46930 * 120.63158 * 184.14751 * 13 2 1 15 14 C 1.53186 * 108.77829 * 233.58389 * 14 13 2 16 15 C 1.53039 * 109.31594 * 305.36816 * 15 14 13 17 16 C 1.53043 * 109.53875 * 61.36279 * 16 15 14 18 17 C 1.50692 * 109.49911 * 178.68037 * 17 16 15 19 18 N 1.32106 * 126.53154 * 59.69025 * 18 17 16 20 19 N 1.28947 * 107.64060 * 179.86777 * 19 18 17 21 20 N 1.28781 * 108.89305 * 0.39820 * 20 19 18 22 21 N 1.28939 * 108.89444 * 359.75049 * 21 20 19 23 22 C 1.46929 * 120.62954 * 3.87408 * 13 2 1 24 23 H 1.07997 * 120.12653 * 359.95372 * 4 3 2 25 24 H 0.96699 * 114.00174 * 180.02562 * 7 6 5 26 25 H 0.96703 * 113.99399 * 359.97438 * 8 6 5 27 26 H 1.08004 * 119.88966 * 179.72458 * 9 5 4 28 27 H 1.07995 * 119.88169 * 180.23445 * 10 9 5 29 28 H 1.08993 * 109.58464 * 353.37654 * 14 13 2 30 29 H 1.09006 * 109.58232 * 113.65534 * 14 13 2 31 30 H 1.09006 * 109.49361 * 65.31712 * 15 14 13 32 31 H 1.08995 * 109.50116 * 185.37766 * 15 14 13 33 32 H 1.09003 * 109.46231 * 181.37952 * 16 15 14 34 33 H 1.08999 * 109.45952 * 301.34443 * 16 15 14 35 34 H 1.09010 * 109.49881 * 58.61633 * 17 16 15 36 35 H 1.09002 * 109.58478 * 246.19585 * 23 13 2 37 36 H 1.09000 * 109.58865 * 6.62561 * 23 13 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 1.2157 0.0000 0.0000 3 6 1.9543 1.2793 0.0000 4 6 2.9135 1.5321 0.9777 5 6 3.6054 2.7395 0.9704 6 8 4.9607 2.0625 3.0718 7 8 5.3929 4.2634 2.0627 8 6 3.3327 3.6937 -0.0115 9 6 2.3866 3.4400 -0.9821 10 6 1.6927 2.2415 -0.9834 11 9 0.7635 2.0003 -1.9340 12 7 1.8895 -1.1672 0.0005 13 6 3.3558 -1.1850 0.0920 14 6 3.9125 -2.0097 -1.0728 15 6 3.2655 -3.3965 -1.0659 16 6 1.7529 -3.2566 -1.2527 17 6 1.1206 -4.6241 -1.2783 18 7 1.1634 -5.5284 -0.3162 19 7 0.5024 -6.5596 -0.7194 20 7 0.0557 -6.3309 -1.9054 21 7 0.4225 -5.1495 -2.2691 22 6 1.1713 -2.4462 -0.0843 23 1 3.1193 0.7941 1.7388 24 1 5.6410 2.3318 3.7041 25 1 5.1389 4.8577 1.3433 26 1 3.8673 4.6321 -0.0133 27 1 2.1827 4.1805 -1.7414 28 1 3.7380 -0.1660 0.0337 29 1 3.6575 -1.6349 1.0380 30 1 3.6876 -1.5080 -2.0140 31 1 4.9923 -2.1110 -0.9635 32 1 3.6780 -3.9938 -1.8791 33 1 3.4699 -3.8879 -0.1147 34 1 1.5483 -2.7435 -2.1925 35 1 1.2986 -2.9991 0.8464 36 1 0.1118 -2.2595 -0.2590 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 No. of singly occupied orbitals= 1 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 REAL300020145805.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 18:10:21 Heat of formation + Delta-G solvation = 120.668820 kcal Electronic energy + Delta-G solvation = -27113.775113 eV Core-core repulsion = 22785.192285 eV Total energy + Delta-G solvation = -4328.582828 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 307.122 amu Computer time = 1.77 seconds Orbital eigenvalues (eV) -49.66500 -41.18249 -40.85968 -39.16911 -37.42832 -33.78370 -32.62332 -32.46553 -32.14418 -31.57641 -30.87241 -30.56266 -28.40059 -26.13863 -24.24123 -23.85263 -22.87944 -21.43371 -20.62846 -19.67939 -18.98249 -18.32801 -17.66782 -17.34758 -16.52776 -16.02004 -15.52627 -15.23739 -15.14576 -14.71470 -14.61829 -14.44099 -14.25926 -14.16853 -14.06827 -13.85286 -13.47592 -13.21063 -12.85879 -12.66108 -12.40040 -11.91967 -11.30109 -10.95265 -10.88538 -10.76501 -10.68774 -10.54084 -10.42975 -10.06757 -9.94334 -9.82674 -9.36205 -8.91533 -8.77028 -8.35677 -8.34015 -7.65902 -5.89191 -2.40386 -0.27654 -0.06948 2.03714 2.38043 2.68863 3.15008 3.50258 3.58410 3.81727 3.97199 4.26261 4.35840 4.54447 4.62518 4.71682 4.83639 4.88329 4.91768 5.08087 5.12228 5.28905 5.34407 5.45293 5.49714 5.65063 5.79285 5.87886 5.98207 6.12216 6.16997 6.36712 6.53625 6.66015 6.79071 7.10495 7.13015 7.49153 7.78147 7.99717 8.07131 8.59468 11.35568 Molecular weight = 307.12amu Principal moments of inertia in cm(-1) A = 0.020158 B = 0.004012 C = 0.003617 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1388.722611 B = 6976.523814 C = 7738.305750 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.509 6.509 2 C 0.560 3.440 3 C -0.118 4.118 4 C -0.052 4.052 5 C 0.224 3.776 6 O -0.544 6.544 7 O -0.634 6.634 8 C -0.077 4.077 9 C -0.121 4.121 10 C 0.158 3.842 11 F -0.101 7.101 12 N -0.592 5.592 13 C 0.094 3.906 14 C -0.132 4.132 15 C -0.108 4.108 16 C 0.021 3.979 17 C 0.059 3.941 18 N -0.384 5.384 19 N -0.197 5.197 20 N -0.197 5.197 21 N -0.387 5.387 22 C 0.126 3.874 23 H 0.179 0.821 24 H 0.356 0.644 25 H 0.319 0.681 26 H 0.174 0.826 27 H 0.179 0.821 28 H 0.081 0.919 29 H 0.082 0.918 30 H 0.067 0.933 31 H 0.079 0.921 32 H 0.066 0.934 33 H 0.073 0.927 34 H 0.078 0.922 35 H 0.084 0.916 36 H 0.094 0.906 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.127 23.519 0.516 25.233 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 -0.384 6.384 2 C 0.345 3.655 3 C -0.122 4.122 4 C -0.071 4.071 5 C 0.206 3.794 6 O -0.377 6.377 7 O -0.453 6.453 8 C -0.095 4.095 9 C -0.140 4.140 10 C 0.138 3.862 11 F -0.079 7.079 12 N -0.324 5.324 13 C -0.028 4.028 14 C -0.171 4.171 15 C -0.146 4.146 16 C -0.002 4.002 17 C -0.224 4.224 18 N -0.249 5.249 19 N -0.189 5.189 20 N -0.189 5.189 21 N -0.251 5.251 22 C 0.004 3.996 23 H 0.197 0.803 24 H 0.193 0.807 25 H 0.152 0.848 26 H 0.192 0.808 27 H 0.196 0.804 28 H 0.099 0.901 29 H 0.100 0.900 30 H 0.086 0.914 31 H 0.097 0.903 32 H 0.084 0.916 33 H 0.092 0.908 34 H 0.097 0.903 35 H 0.102 0.898 36 H 0.112 0.888 Dipole moment (debyes) X Y Z Total from point charges 7.705 21.821 0.593 23.149 hybrid contribution 1.147 1.371 0.397 1.831 sum 8.852 23.193 0.989 24.844 Atomic orbital electron populations 1.90898 1.12318 1.86158 1.49052 1.17615 0.86970 0.82560 0.78387 1.20040 0.98375 0.97572 0.96249 1.21321 0.90843 0.96332 0.98581 1.29233 0.80379 0.93013 0.76737 1.93428 1.62419 1.33232 1.48595 1.93992 1.64101 1.37997 1.49168 1.21677 0.96794 1.00804 0.90235 1.21168 0.95911 0.97074 0.99831 1.17880 0.88361 0.93128 0.86841 1.91680 1.61620 1.94215 1.60363 1.48166 1.07650 1.05976 1.70572 1.22118 0.78945 1.01312 1.00435 1.21940 1.00353 0.96736 0.98031 1.21525 0.94386 0.95435 1.03303 1.19280 0.93522 0.89528 0.97862 1.24874 1.06765 0.98500 0.92271 1.74574 1.21446 0.99838 1.29000 1.77947 1.12956 1.20213 1.07738 1.77957 1.22812 1.09388 1.08706 1.74640 1.16753 1.05105 1.28595 1.21938 0.97261 0.80677 0.99749 0.80347 0.80681 0.84839 0.80830 0.80398 0.90070 0.89964 0.91412 0.90280 0.91559 0.90812 0.90325 0.89750 0.88808 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.51 -9.15 16.29 5.31 0.09 -9.06 16 2 C 0.56 7.83 6.91 -12.39 -0.09 7.74 16 3 C -0.12 -1.14 4.89 -104.96 -0.51 -1.65 16 4 C -0.05 -0.43 7.12 -38.85 -0.28 -0.70 16 5 C 0.22 1.67 9.79 -38.73 -0.38 1.29 16 6 O -0.54 -7.29 17.23 -57.73 -0.99 -8.29 16 7 O -0.63 -8.36 17.83 -57.73 -1.03 -9.39 16 8 C -0.08 -0.29 9.62 -39.19 -0.38 -0.67 16 9 C -0.12 -0.46 10.00 -39.61 -0.40 -0.86 16 10 C 0.16 1.26 7.28 -38.81 -0.28 0.98 16 11 F -0.10 -1.06 16.65 2.25 0.04 -1.03 16 12 N -0.59 -8.22 2.97 -173.66 -0.52 -8.74 16 13 C 0.09 1.00 5.52 -3.71 -0.02 0.98 16 14 C -0.13 -1.50 6.08 -26.61 -0.16 -1.67 16 15 C -0.11 -1.75 5.15 -26.69 -0.14 -1.89 16 16 C 0.02 0.41 2.82 -91.43 -0.26 0.15 16 17 C 0.06 1.56 6.87 -156.72 -1.08 0.48 16 18 N -0.38 -11.07 12.43 32.43 0.40 -10.67 16 19 N -0.20 -6.17 13.47 60.35 0.81 -5.35 16 20 N -0.20 -6.23 13.47 60.35 0.81 -5.42 16 21 N -0.39 -11.56 12.43 32.43 0.40 -11.16 16 22 C 0.13 2.26 5.72 -3.48 -0.02 2.24 16 23 H 0.18 1.49 7.07 -52.49 -0.37 1.12 16 24 H 0.36 4.01 9.20 45.56 0.42 4.43 16 25 H 0.32 2.57 7.10 45.56 0.32 2.89 16 26 H 0.17 0.12 6.47 -52.48 -0.34 -0.22 16 27 H 0.18 0.11 8.06 -52.49 -0.42 -0.32 16 28 H 0.08 0.66 4.73 -51.93 -0.25 0.41 16 29 H 0.08 0.81 8.14 -51.93 -0.42 0.39 16 30 H 0.07 0.75 8.14 -51.93 -0.42 0.33 16 31 H 0.08 0.73 8.14 -51.93 -0.42 0.30 16 32 H 0.07 1.14 8.14 -51.93 -0.42 0.72 16 33 H 0.07 1.25 8.14 -51.93 -0.42 0.83 16 34 H 0.08 1.56 8.14 -51.92 -0.42 1.14 16 35 H 0.08 1.57 8.14 -51.93 -0.42 1.15 16 36 H 0.09 1.90 7.03 -51.93 -0.36 1.53 16 LS Contribution 317.20 15.07 4.78 4.78 Total: -1.00 -40.05 317.20 -3.15 -43.20 By element: Atomic # 1 Polarization: 18.67 SS G_CDS: -3.96 Total: 14.70 kcal Atomic # 6 Polarization: 10.41 SS G_CDS: -3.99 Total: 6.42 kcal Atomic # 7 Polarization: -43.26 SS G_CDS: 1.92 Total: -41.34 kcal Atomic # 8 Polarization: -24.80 SS G_CDS: -1.94 Total: -26.74 kcal Atomic # 9 Polarization: -1.06 SS G_CDS: 0.04 Total: -1.03 kcal Total LS contribution 4.78 Total: 4.78 kcal Total: -40.05 -3.15 -43.20 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. REAL300020145805.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 163.869 kcal (2) G-P(sol) polarization free energy of solvation -40.051 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 123.819 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.150 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.201 kcal (6) G-S(sol) free energy of system = (1) + (5) 120.669 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.77 seconds