Wall clock time and date at job start Mon Jan 13 2020 20:11:09 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 1.21562 * 1 3 3 C 1.47722 * 119.99784 * 2 1 4 4 C 1.39282 * 120.10560 * 144.16828 * 3 2 1 5 5 C 1.39151 * 119.75728 * 179.97438 * 4 3 2 6 Xx 1.56999 * 120.01202 * 179.97438 * 5 4 3 7 6 O 1.41993 * 120.00395 * 0.02562 * 6 5 4 8 7 O 1.42005 * 119.99598 * 179.97438 * 6 5 4 9 8 C 1.39613 * 119.96909 * 359.97438 * 5 4 3 10 9 C 1.37896 * 120.22133 * 359.97438 * 9 5 4 11 10 C 1.38489 * 120.24150 * 0.04507 * 10 9 5 12 11 F 1.35099 * 119.98551 * 179.97438 * 11 10 9 13 12 N 1.34777 * 120.00117 * 180.02562 * 2 1 3 14 13 C 1.47421 * 125.64608 * 184.07742 * 13 2 1 15 14 C 1.54914 * 104.83033 * 204.09008 * 14 13 2 16 15 C 1.55152 * 101.58270 * 322.99242 * 15 14 13 17 16 C 1.47020 * 125.64932 * 3.76939 * 13 2 1 18 17 H 1.09006 * 109.88287 * 59.55778 * 17 13 2 19 18 C 1.50701 * 109.88079 * 298.39909 * 17 13 2 20 19 N 1.32105 * 126.53274 * 314.67739 * 19 17 13 21 20 N 1.28938 * 107.63976 * 179.87297 * 20 19 17 22 21 N 1.28787 * 108.89239 * 0.40584 * 21 20 19 23 22 N 1.28940 * 108.89264 * 359.74427 * 22 21 20 24 23 H 1.08002 * 120.12329 * 359.69390 * 4 3 2 25 24 H 0.96697 * 114.00318 * 179.97438 * 7 6 5 26 25 H 0.96695 * 113.99659 * 180.02562 * 8 6 5 27 26 H 1.08001 * 119.88843 * 180.02562 * 9 5 4 28 27 H 1.07997 * 119.87787 * 180.02562 * 10 9 5 29 28 H 1.09003 * 110.37086 * 322.92657 * 14 13 2 30 29 H 1.08999 * 110.37125 * 85.14721 * 14 13 2 31 30 H 1.09004 * 111.00251 * 81.06826 * 15 14 13 32 31 H 1.08999 * 111.00184 * 204.91614 * 15 14 13 33 32 H 1.08999 * 110.72239 * 153.86114 * 16 15 14 34 33 H 1.08995 * 110.72072 * 276.95984 * 16 15 14 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 1.2156 0.0000 0.0000 3 6 1.9542 1.2793 0.0000 4 6 3.1495 1.3960 0.7054 5 6 3.8395 2.6043 0.7000 6 8 5.7024 1.6344 2.2165 7 8 5.8913 3.9758 1.4873 8 6 3.3329 3.6936 -0.0114 9 6 2.1499 3.5766 -0.7102 10 6 1.4556 2.3783 -0.7107 11 9 0.2969 2.2696 -1.3967 12 7 1.8895 -1.1672 -0.0005 13 6 3.3540 -1.3138 0.0846 14 6 3.6528 -2.6906 -0.5595 15 6 2.4399 -3.5297 -0.0777 16 6 1.2856 -2.5053 -0.0797 17 1 0.7110 -2.5988 -1.0013 18 6 0.3908 -2.7349 1.1110 19 7 0.6733 -2.4597 2.3718 20 7 -0.3469 -2.7984 3.0838 21 7 -1.2535 -3.2841 2.3087 22 7 -0.8233 -3.2552 1.0936 23 1 3.5371 0.5530 1.2582 24 1 6.5358 1.8153 2.6723 25 1 6.7092 3.9642 2.0031 26 1 3.8698 4.6307 -0.0150 27 1 1.7633 4.4226 -1.2590 28 1 3.8480 -0.5186 -0.4738 29 1 3.6766 -1.3022 1.1257 30 1 3.6702 -2.6177 -1.6469 31 1 4.5882 -3.1036 -0.1821 32 1 2.2356 -4.3456 -0.7709 33 1 2.6117 -3.9137 0.9278 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300019905076.mol2 34 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 20:11:09 Heat of formation + Delta-G solvation = 136.206026 kcal Electronic energy + Delta-G solvation = -25592.781382 eV Core-core repulsion = 21420.409918 eV Total energy + Delta-G solvation = -4172.371465 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 293.106 amu Computer time = 1.61 seconds Orbital eigenvalues (eV) -49.49926 -41.11588 -40.50848 -38.95200 -37.19568 -33.01637 -32.20976 -31.62048 -31.14549 -30.78276 -30.63552 -30.45232 -27.51061 -25.29654 -23.41908 -22.91849 -21.32911 -20.62289 -20.43244 -18.88733 -18.03346 -17.35373 -17.08071 -16.53733 -16.03265 -15.31310 -15.14569 -14.92372 -14.36973 -14.26979 -14.17746 -14.08720 -13.88515 -13.56736 -13.22780 -13.15705 -12.82778 -12.48706 -12.09894 -11.93067 -11.19606 -11.16755 -10.64390 -10.36945 -10.24750 -10.18728 -10.07493 -9.90979 -9.69577 -9.06587 -8.97978 -8.44271 -8.28573 -8.23414 -7.58752 -5.42119 -2.26853 -0.16700 0.04145 2.19817 2.77759 2.94781 3.30084 3.59037 3.73762 3.93054 4.10764 4.38075 4.53157 4.64102 4.71185 4.80060 4.96391 4.99866 5.07610 5.10529 5.28135 5.34421 5.48320 5.58417 5.59922 5.86287 5.89980 6.00130 6.10104 6.38267 6.55177 7.32940 7.38915 7.51505 7.69167 8.08719 8.11699 8.17636 8.68272 11.43890 Molecular weight = 293.11amu Principal moments of inertia in cm(-1) A = 0.015675 B = 0.005942 C = 0.005209 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1785.821386 B = 4711.262047 C = 5373.957997 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.488 6.488 2 C 0.574 3.426 3 C -0.112 4.112 4 C -0.059 4.059 5 C 0.296 3.704 6 O -0.639 6.639 7 O -0.673 6.673 8 C -0.062 4.062 9 C -0.120 4.120 10 C 0.167 3.833 11 F -0.094 7.094 12 N -0.589 5.589 13 C 0.088 3.912 14 C -0.129 4.129 15 C -0.118 4.118 16 C 0.255 3.745 17 H 0.087 0.913 18 C 0.050 3.950 19 N -0.378 5.378 20 N -0.198 5.198 21 N -0.196 5.196 22 N -0.377 5.377 23 H 0.190 0.810 24 H 0.337 0.663 25 H 0.333 0.667 26 H 0.184 0.816 27 H 0.184 0.816 28 H 0.076 0.924 29 H 0.081 0.919 30 H 0.077 0.923 31 H 0.086 0.914 32 H 0.084 0.916 33 H 0.083 0.917 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.322 11.313 -11.667 20.395 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 -0.362 6.362 2 C 0.359 3.641 3 C -0.116 4.116 4 C -0.077 4.077 5 C 0.284 3.716 6 O -0.468 6.468 7 O -0.502 6.502 8 C -0.080 4.080 9 C -0.138 4.138 10 C 0.146 3.854 11 F -0.072 7.072 12 N -0.323 5.323 13 C -0.034 4.034 14 C -0.167 4.167 15 C -0.157 4.157 16 C 0.150 3.850 17 H 0.105 0.895 18 C -0.233 4.233 19 N -0.244 5.244 20 N -0.189 5.189 21 N -0.188 5.188 22 N -0.242 5.242 23 H 0.207 0.793 24 H 0.173 0.827 25 H 0.168 0.832 26 H 0.201 0.799 27 H 0.201 0.799 28 H 0.094 0.906 29 H 0.099 0.901 30 H 0.096 0.904 31 H 0.105 0.895 32 H 0.103 0.897 33 H 0.102 0.898 Dipole moment (debyes) X Y Z Total from point charges 9.603 11.047 -11.557 18.650 hybrid contribution 2.273 0.392 0.575 2.377 sum 11.876 11.439 -10.982 19.812 Atomic orbital electron populations 1.90961 1.11932 1.85479 1.47811 1.17020 0.86622 0.81518 0.78923 1.20161 0.93479 0.96757 1.01246 1.21864 0.89856 0.98769 0.97245 1.28421 0.60730 0.93206 0.89264 1.93516 1.42994 1.35881 1.74384 1.93494 1.42910 1.39734 1.74017 1.21447 0.93308 1.00423 0.92774 1.21062 0.92672 0.98102 1.01978 1.17935 0.83270 0.92759 0.91416 1.91690 1.43878 1.96239 1.75397 1.48265 1.07429 1.05355 1.71228 1.22675 0.80504 0.98701 1.01555 1.22766 0.99014 0.94193 1.00711 1.22675 0.92843 0.96997 1.03218 1.19275 0.91759 0.79619 0.94394 0.89528 1.25049 0.94977 1.09322 0.93941 1.74531 1.24263 1.23702 1.01877 1.77923 0.97134 1.16853 1.27028 1.77932 1.24821 1.20699 0.95337 1.74591 1.10074 1.22096 1.17473 0.79298 0.82707 0.83175 0.79922 0.79868 0.90590 0.90112 0.90391 0.89500 0.89742 0.89825 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 19. 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 -0.49 -11.73 15.85 5.31 0.08 -11.65 16 2 C 0.57 10.88 7.24 -12.38 -0.09 10.79 16 3 C -0.11 -1.53 5.53 -104.96 -0.58 -2.11 16 4 C -0.06 -0.74 7.59 -38.85 -0.30 -1.03 16 5 C 0.30 3.41 9.79 -38.73 -0.38 3.03 16 6 O -0.64 -10.71 17.23 -57.73 -0.99 -11.71 16 7 O -0.67 -10.65 17.23 -57.73 -0.99 -11.65 16 8 C -0.06 -0.48 9.74 -39.19 -0.38 -0.86 16 9 C -0.12 -0.80 10.00 -39.61 -0.40 -1.19 16 10 C 0.17 1.84 7.25 -38.81 -0.28 1.56 16 11 F -0.09 -1.24 16.12 2.25 0.04 -1.21 16 12 N -0.59 -10.57 3.05 -165.46 -0.51 -11.08 16 13 C 0.09 1.17 5.13 -2.53 -0.01 1.16 16 14 C -0.13 -1.48 7.09 -24.58 -0.17 -1.65 16 15 C -0.12 -1.87 6.47 -24.89 -0.16 -2.03 16 16 C 0.26 5.23 3.42 -68.10 -0.23 5.00 16 17 H 0.09 1.76 8.14 -51.93 -0.42 1.34 16 18 C 0.05 1.37 6.22 -156.73 -0.97 0.39 16 19 N -0.38 -11.31 12.43 32.44 0.40 -10.91 16 20 N -0.20 -6.41 13.47 60.35 0.81 -5.60 16 21 N -0.20 -6.41 13.47 60.35 0.81 -5.60 16 22 N -0.38 -11.65 12.43 32.44 0.40 -11.24 16 23 H 0.19 2.56 5.13 -52.49 -0.27 2.29 16 24 H 0.34 4.56 8.90 45.56 0.41 4.97 16 25 H 0.33 4.35 8.90 45.56 0.41 4.76 16 26 H 0.18 1.12 7.76 -52.49 -0.41 0.71 16 27 H 0.18 0.52 8.06 -52.49 -0.42 0.09 16 28 H 0.08 0.79 6.59 -51.93 -0.34 0.45 16 29 H 0.08 1.14 7.23 -51.93 -0.38 0.77 16 30 H 0.08 0.74 8.14 -51.93 -0.42 0.32 16 31 H 0.09 0.82 8.14 -51.93 -0.42 0.40 16 32 H 0.08 1.16 8.14 -51.93 -0.42 0.74 16 33 H 0.08 1.51 7.84 -51.93 -0.41 1.10 16 LS Contribution 299.74 15.07 4.52 4.52 Total: -1.00 -42.63 299.74 -2.49 -45.12 By element: Atomic # 1 Polarization: 21.04 SS G_CDS: -3.10 Total: 17.93 kcal Atomic # 6 Polarization: 17.02 SS G_CDS: -3.96 Total: 13.06 kcal Atomic # 7 Polarization: -46.34 SS G_CDS: 1.93 Total: -44.42 kcal Atomic # 8 Polarization: -33.10 SS G_CDS: -1.91 Total: -35.00 kcal Atomic # 9 Polarization: -1.24 SS G_CDS: 0.04 Total: -1.21 kcal Total LS contribution 4.52 Total: 4.52 kcal Total: -42.63 -2.49 -45.12 kcal The number of atoms in the molecule is 33 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. REAL300019905076.mol2 34 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 181.324 kcal (2) G-P(sol) polarization free energy of solvation -42.628 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 138.695 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.489 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.118 kcal (6) G-S(sol) free energy of system = (1) + (5) 136.206 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.61 seconds