Wall clock time and date at job start Tue Jan 14 2020 14:08:49 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 1.53004 * 1 3 3 C 1.50707 * 109.50973 * 2 1 4 4 O 1.21930 * 119.99624 * 59.99916 * 3 2 1 5 5 O 1.21917 * 120.00388 * 239.99938 * 3 2 1 6 6 C 1.53291 * 109.51391 * 120.14763 * 2 1 3 7 7 N 1.47160 * 108.38331 * 67.62582 * 6 2 1 8 8 C 1.34774 * 120.98473 * 230.51537 * 7 6 2 9 9 O 1.21586 * 119.99741 * 354.89546 * 8 7 6 10 10 N 1.34775 * 119.99980 * 174.89777 * 8 7 6 11 11 C 1.39938 * 119.99813 * 187.15783 * 10 8 7 12 12 C 1.38845 * 120.07236 * 33.53925 * 11 10 8 13 13 C 1.38145 * 119.93014 * 179.97438 * 12 11 10 14 14 C 1.38248 * 120.06695 * 0.02562 * 13 12 11 15 15 C 1.38304 * 120.14635 * 0.02562 * 14 13 12 16 Xx 1.81004 * 119.96606 * 179.97438 * 15 14 13 17 16 F 8.90969 * 131.54363 * 183.89106 * 7 1 2 18 17 F 1.61000 * 90.00007 * 314.99904 * 16 15 14 19 18 F 1.60998 * 89.99563 * 135.00163 * 16 15 14 20 19 F 1.61002 * 89.99977 * 44.99945 * 16 15 14 21 20 F 1.61000 * 89.99679 * 224.99895 * 16 15 14 22 21 C 1.38091 * 120.06591 * 359.70145 * 15 14 13 23 22 C 1.47147 * 118.02961 * 50.53504 * 7 6 2 24 23 C 1.53293 * 108.38921 * 309.46412 * 23 7 6 25 24 O 1.42957 * 109.22216 * 52.30659 * 24 23 7 26 25 H 1.08998 * 109.46651 * 180.09954 * 1 2 3 27 26 H 1.08997 * 109.47392 * 300.09706 * 1 2 3 28 27 H 1.08994 * 109.46843 * 60.10317 * 1 2 3 29 28 H 1.09001 * 109.68681 * 187.34816 * 6 2 1 30 29 H 1.08998 * 109.68375 * 307.90713 * 6 2 1 31 30 H 0.96998 * 119.99651 * 7.15065 * 10 8 7 32 31 H 1.07997 * 120.03735 * 359.95507 * 12 11 10 33 32 H 1.08000 * 119.96106 * 179.97438 * 13 12 11 34 33 H 1.08011 * 119.92641 * 179.97438 * 14 13 12 35 34 H 1.08000 * 120.03080 * 180.02562 * 22 15 14 36 35 H 1.08995 * 109.68541 * 69.19473 * 23 7 6 37 36 H 1.09004 * 109.67979 * 189.74375 * 23 7 6 38 37 H 1.08998 * 109.51593 * 172.23024 * 24 23 7 39 38 H 1.08998 * 109.51220 * 292.38049 * 24 23 7 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 2.0333 1.4205 0.0000 4 8 1.7392 2.1715 0.9145 5 8 2.7345 1.8189 -0.9143 6 6 2.0421 -0.7257 1.2494 7 7 1.6961 -2.1512 1.1327 8 6 1.0717 -2.7981 2.1367 9 8 0.8690 -2.2302 3.1925 10 7 0.6721 -4.0745 1.9704 11 6 -0.1061 -4.6976 2.9524 12 6 -1.0232 -3.9576 3.6866 13 6 -1.7903 -4.5758 4.6550 14 6 -1.6451 -5.9297 4.8938 15 6 -0.7317 -6.6695 4.1649 16 9 -0.3797 -10.0183 4.7635 17 9 -0.5441 -8.1581 6.0668 18 9 -0.5461 -8.7253 2.8972 19 9 -2.1466 -8.6049 4.5122 20 9 1.0562 -8.2785 4.4517 21 6 0.0340 -6.0585 3.1916 22 6 2.0524 -2.8495 -0.1126 23 6 1.5398 -2.0204 -1.2956 24 8 2.0077 -0.6758 -1.1658 25 1 -0.3632 -1.0277 0.0018 26 1 -0.3634 0.5153 0.8891 27 1 -0.3633 0.5122 -0.8909 28 1 3.1241 -0.6152 1.3206 29 1 1.5704 -0.3050 2.1375 30 1 0.9238 -4.5611 1.1700 31 1 -1.1366 -2.8997 3.5011 32 1 -2.5036 -4.0005 5.2267 33 1 -2.2458 -6.4107 5.6517 34 1 0.7468 -6.6368 2.6225 35 1 3.1354 -2.9530 -0.1785 36 1 1.5875 -3.8354 -0.1265 37 1 1.9116 -2.4468 -2.2273 38 1 0.4499 -2.0278 -1.3004 RHF calculation, no. of doubly occupied orbitals= 68 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 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 REAL300013493734.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 14:08:49 Heat of formation + Delta-G solvation = 229.255359 kcal Electronic energy + Delta-G solvation = -35104.173192 eV Core-core repulsion = 29151.101351 eV Total energy + Delta-G solvation = -5953.071841 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 357.106 amu Computer time = 49.35 seconds Orbital eigenvalues (eV) -43.15690 -43.03486 -42.92045 -42.85520 -42.58056 -41.65045 -40.16851 -38.76831 -36.77717 -35.62483 -34.78004 -32.54422 -32.05511 -31.75761 -30.55696 -28.81565 -26.43864 -24.11629 -23.76817 -23.53922 -21.60052 -20.00720 -18.98462 -18.24176 -17.79575 -17.30397 -16.58720 -15.98421 -15.78992 -15.44549 -15.01500 -14.85947 -14.67860 -14.50069 -14.30397 -14.10401 -13.94498 -13.72590 -13.52965 -13.29457 -13.27789 -13.18299 -13.03304 -12.96608 -12.92565 -12.83899 -12.61774 -12.58921 -12.52277 -12.46651 -12.37005 -12.03499 -11.88651 -11.57791 -11.40953 -11.15968 -10.97923 -10.70358 -10.68299 -10.36925 -10.28346 -10.14187 -9.77318 -9.26871 -8.45653 -7.83337 -7.70524 -7.24881 -4.09146 -3.59687 -2.60537 -0.12718 -0.03277 1.85939 2.29224 2.78989 3.15747 3.35160 3.63755 3.80269 4.10375 4.12459 4.17610 4.57482 4.73209 4.75348 4.89596 4.98728 5.12659 5.15542 5.16255 5.34965 5.36066 5.47992 5.64973 5.76093 5.78768 5.83165 5.99433 6.08284 6.12725 6.32706 6.38086 6.69156 6.71746 7.33301 7.74336 7.98300 10.28830 10.72651 Molecular weight = 357.11amu Principal moments of inertia in cm(-1) A = 0.022961 B = 0.002497 C = 0.002387 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1219.167262 B =11210.922305 C =11728.211011 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.152 4.152 2 C 0.033 3.967 3 C 0.515 3.485 4 O -0.681 6.681 5 O -0.667 6.667 6 C 0.123 3.877 7 N -0.611 5.611 8 C 0.707 3.293 9 O -0.560 6.560 10 N -0.682 5.682 11 C 0.239 3.761 12 C -0.104 4.104 13 C -0.037 4.037 14 C -0.132 4.132 15 C 0.398 3.602 16 F -0.140 7.140 17 F -0.163 7.163 18 F -0.177 7.177 19 F -0.171 7.171 20 F -0.165 7.165 21 C -0.160 4.160 22 C 0.071 3.929 23 C 0.035 3.965 24 O -0.339 6.339 25 H 0.042 0.958 26 H 0.071 0.929 27 H 0.058 0.942 28 H 0.076 0.924 29 H 0.109 0.891 30 H 0.416 0.584 31 H 0.178 0.822 32 H 0.186 0.814 33 H 0.183 0.817 34 H 0.185 0.815 35 H 0.085 0.915 36 H 0.077 0.923 37 H 0.101 0.899 38 H 0.053 0.947 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.571 -16.820 5.251 20.052 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 -0.210 4.210 2 C -0.010 4.010 3 C 0.347 3.653 4 O -0.597 6.597 5 O -0.580 6.580 6 C 0.002 3.998 7 N -0.347 5.347 8 C 0.410 3.590 9 O -0.436 6.436 10 N -0.331 5.331 11 C 0.140 3.860 12 C -0.125 4.125 13 C -0.056 4.056 14 C -0.150 4.150 15 C 0.392 3.608 16 F -0.140 7.140 17 F -0.162 7.162 18 F -0.175 7.175 19 F -0.170 7.170 20 F -0.163 7.163 21 C -0.181 4.181 22 C -0.052 4.052 23 C -0.043 4.043 24 O -0.257 6.257 25 H 0.061 0.939 26 H 0.090 0.910 27 H 0.077 0.923 28 H 0.094 0.906 29 H 0.127 0.873 30 H 0.256 0.744 31 H 0.195 0.805 32 H 0.203 0.797 33 H 0.200 0.800 34 H 0.202 0.798 35 H 0.103 0.897 36 H 0.095 0.905 37 H 0.119 0.881 38 H 0.072 0.928 Dipole moment (debyes) X Y Z Total from point charges -9.354 -15.730 5.754 19.184 hybrid contribution 0.133 -2.557 -0.143 2.564 sum -9.221 -18.287 5.610 21.235 Atomic orbital electron populations 1.22060 0.95570 1.00139 1.03190 1.23821 0.94452 0.99331 0.83346 1.17609 0.80036 0.83240 0.84434 1.90718 1.68380 1.56528 1.44045 1.90677 1.46032 1.77799 1.43449 1.22270 1.01201 0.75486 1.00890 1.47576 1.59891 1.12291 1.14932 1.15696 0.78965 0.80031 0.84359 1.90982 1.61212 1.66103 1.25266 1.42978 1.54811 1.13659 1.21691 1.16869 0.91153 0.86224 0.91722 1.21967 0.91995 1.03399 0.95100 1.21314 0.99319 0.87686 0.97233 1.21916 0.98437 0.91291 1.03404 1.26217 1.00671 0.34377 0.99584 2.00000 1.57890 1.95413 1.60689 1.99923 1.84551 1.84339 1.47366 1.99920 1.81459 1.97739 1.38411 1.99920 1.37674 1.97981 1.81390 1.99921 1.42724 1.86163 1.87508 1.21276 1.03504 0.92488 1.00839 1.22519 1.02043 0.95371 0.85268 1.22917 0.98924 0.85644 0.96834 1.88313 1.71213 1.22263 1.43878 0.93942 0.90983 0.92257 0.90602 0.87291 0.74430 0.80486 0.79748 0.79983 0.79839 0.89670 0.90516 0.88112 0.92846 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 900. 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 -2.94 8.00 37.16 0.30 -2.64 16 2 C 0.03 0.75 1.02 -91.62 -0.09 0.66 16 3 C 0.51 15.72 6.80 36.01 0.24 15.96 16 4 O -0.68 -22.38 17.72 -20.23 -0.36 -22.74 16 5 O -0.67 -22.88 17.40 -26.61 -0.46 -23.34 16 6 C 0.12 2.37 5.19 -3.53 -0.02 2.36 16 7 N -0.61 -8.48 2.54 -178.01 -0.45 -8.93 16 8 C 0.71 8.78 8.02 -86.92 -0.70 8.08 16 9 O -0.56 -8.56 13.63 5.29 0.07 -8.49 16 10 N -0.68 -5.33 5.25 -14.23 -0.07 -5.40 16 11 C 0.24 1.67 6.26 -83.69 -0.52 1.14 16 12 C -0.10 -0.64 8.65 -39.39 -0.34 -0.98 16 13 C -0.04 -0.13 10.04 -39.61 -0.40 -0.53 16 14 C -0.13 -0.71 8.62 -39.55 -0.34 -1.05 16 15 C 0.40 3.41 4.82 -39.61 -0.19 3.22 16 16 F -0.14 -2.55 16.66 2.25 0.04 -2.51 16 17 F -0.16 -2.38 15.31 2.25 0.03 -2.34 16 18 F -0.18 -2.58 15.30 2.25 0.03 -2.55 16 19 F -0.17 -2.44 15.31 2.25 0.03 -2.40 16 20 F -0.16 -2.49 15.32 2.25 0.03 -2.45 16 21 C -0.16 -1.12 8.53 -39.39 -0.34 -1.46 16 22 C 0.07 0.75 6.63 -3.54 -0.02 0.73 16 23 C 0.04 0.47 6.60 37.31 0.25 0.72 16 24 O -0.34 -7.14 9.76 -55.05 -0.54 -7.68 16 25 H 0.04 0.66 6.11 -51.93 -0.32 0.34 16 26 H 0.07 1.44 8.09 -51.93 -0.42 1.02 16 27 H 0.06 1.17 8.14 -51.93 -0.42 0.75 16 28 H 0.08 1.53 8.14 -51.93 -0.42 1.11 16 29 H 0.11 2.25 7.11 -51.93 -0.37 1.88 16 30 H 0.42 2.08 6.34 -40.82 -0.26 1.82 16 31 H 0.18 1.31 6.49 -52.49 -0.34 0.97 16 32 H 0.19 0.02 8.06 -52.49 -0.42 -0.41 16 33 H 0.18 0.78 7.39 -52.48 -0.39 0.40 16 34 H 0.18 1.15 7.39 -52.49 -0.39 0.76 16 35 H 0.09 0.89 8.14 -51.93 -0.42 0.46 16 36 H 0.08 0.45 5.68 -51.93 -0.29 0.16 16 37 H 0.10 1.07 8.14 -51.93 -0.42 0.64 16 38 H 0.05 0.66 6.25 -51.93 -0.32 0.34 16 LS Contribution 334.85 15.07 5.05 5.05 Total: -1.00 -43.36 334.85 -3.98 -47.34 By element: Atomic # 1 Polarization: 15.46 SS G_CDS: -5.22 Total: 10.24 kcal Atomic # 6 Polarization: 28.38 SS G_CDS: -2.17 Total: 26.20 kcal Atomic # 7 Polarization: -13.80 SS G_CDS: -0.53 Total: -14.33 kcal Atomic # 8 Polarization: -60.96 SS G_CDS: -1.29 Total: -62.25 kcal Atomic # 9 Polarization: -12.43 SS G_CDS: 0.18 Total: -12.26 kcal Total LS contribution 5.05 Total: 5.05 kcal Total: -43.36 -3.98 -47.34 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. REAL300013493734.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 276.600 kcal (2) G-P(sol) polarization free energy of solvation -43.362 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 233.237 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.982 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.344 kcal (6) G-S(sol) free energy of system = (1) + (5) 229.255 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 49.36 seconds