Wall clock time and date at job start Mon Jan 13 2020 19:13:54 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 1.53006 * 1 3 3 C 1.52997 * 109.47127 * 2 1 4 4 C 1.53001 * 109.47049 * 185.00237 * 3 2 1 5 5 C 1.53002 * 109.46964 * 180.02562 * 4 3 2 6 6 N 1.46500 * 109.47295 * 305.00389 * 3 2 1 7 7 C 1.34779 * 119.99805 * 299.99756 * 6 3 2 8 8 O 1.21555 * 119.99804 * 0.02562 * 7 6 3 9 9 C 1.47843 * 119.99959 * 179.97438 * 7 6 3 10 10 C 1.39585 * 120.14372 * 0.28537 * 9 7 6 11 11 C 1.37958 * 119.85002 * 179.97438 * 10 9 7 12 12 C 1.38357 * 120.14713 * 0.02562 * 11 10 9 13 Xx 1.81000 * 119.85283 * 179.97438 * 12 11 10 14 13 F 9.87573 * 87.51622 * 122.59512 * 3 1 2 15 14 F 1.60999 * 89.99878 * 135.00331 * 13 12 11 16 15 F 1.60999 * 90.00122 * 315.00331 * 13 12 11 17 16 F 1.61002 * 90.00278 * 225.00482 * 13 12 11 18 17 F 1.61002 * 89.99722 * 45.00482 * 13 12 11 19 18 C 1.38360 * 120.29425 * 359.96537 * 12 11 10 20 19 C 1.37963 * 120.14213 * 359.77229 * 19 12 11 21 20 C 1.50698 * 109.46933 * 65.00194 * 3 2 1 22 21 N 1.32108 * 126.53759 * 5.31527 * 21 3 2 23 22 N 1.28939 * 107.64363 * 179.97438 * 22 21 3 24 23 N 1.28790 * 108.89152 * 359.97438 * 23 22 21 25 24 N 1.28935 * 108.89304 * 359.75701 * 24 23 22 26 25 H 1.09001 * 109.47002 * 299.99574 * 1 2 3 27 26 H 1.08993 * 109.46955 * 60.00011 * 1 2 3 28 27 H 1.09000 * 109.47050 * 179.97438 * 1 2 3 29 28 H 1.09001 * 109.46801 * 120.00272 * 2 1 3 30 29 H 1.09001 * 109.46998 * 239.99868 * 2 1 3 31 30 H 1.08998 * 109.47250 * 300.00119 * 4 3 2 32 31 H 1.08998 * 109.47252 * 60.00195 * 4 3 2 33 32 H 1.08998 * 109.47254 * 59.99857 * 5 4 3 34 33 H 1.09000 * 109.46791 * 179.97438 * 5 4 3 35 34 H 1.09002 * 109.46615 * 299.99612 * 5 4 3 36 35 H 0.96996 * 119.99979 * 119.99663 * 6 3 2 37 36 H 1.07997 * 120.07030 * 359.95088 * 10 9 7 38 37 H 1.07999 * 119.92250 * 179.97438 * 11 10 9 39 38 H 1.07996 * 119.92847 * 180.02562 * 19 12 11 40 39 H 1.08004 * 120.07158 * 180.02562 * 20 19 12 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 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 6 3.5649 1.4443 -0.1258 5 6 4.0749 2.8868 -0.1251 6 7 1.4559 2.1670 -1.1314 7 6 1.6792 1.7427 -2.3910 8 8 2.3650 0.7587 -2.5882 9 6 1.0892 2.4736 -3.5327 10 6 0.3053 3.6068 -3.3099 11 6 -0.2419 4.2845 -4.3798 12 6 -0.0155 3.8428 -5.6713 13 9 -1.3779 5.5352 -8.3125 14 9 0.6669 4.6503 -7.8508 15 9 -2.1426 4.8248 -6.2873 16 9 -1.1917 3.3408 -7.7287 17 9 -0.2839 6.1343 -6.4094 18 6 0.7607 2.7204 -5.8991 19 6 1.3182 2.0367 -4.8384 20 6 1.6414 2.1162 1.2877 21 7 1.0449 1.5482 2.3206 22 7 0.8755 2.4552 3.2213 23 7 1.3476 3.5707 2.7838 24 7 1.8277 3.3858 1.6016 25 1 -0.3633 0.5138 0.8900 26 1 -0.3633 0.5138 -0.8899 27 1 -0.3633 -1.0277 -0.0005 28 1 1.8933 -0.5139 0.8900 29 1 1.8934 -0.5139 -0.8900 30 1 3.9995 0.9052 0.7160 31 1 3.8532 0.9570 -1.0572 32 1 3.7866 3.3737 0.8064 33 1 5.1613 2.8880 -0.2143 34 1 3.6403 3.4261 -0.9668 35 1 0.9083 2.9520 -0.9739 36 1 0.1272 3.9520 -2.3022 37 1 -0.8489 5.1612 -4.2087 38 1 0.9340 2.3811 -6.9096 39 1 1.9243 1.1608 -5.0175 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. 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 REAL300019800069.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 19:13:54 Heat of formation + Delta-G solvation = 424.150047 kcal Electronic energy + Delta-G solvation = -34325.160183 eV Core-core repulsion = 28701.007075 eV Total energy + Delta-G solvation = -5624.153109 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 352.124 amu Computer time = 22.57 seconds Orbital eigenvalues (eV) -43.49029 -43.45044 -42.83918 -42.59277 -42.52483 -41.53918 -40.97400 -39.38044 -36.50458 -33.28629 -32.23510 -31.92975 -31.18808 -30.54752 -29.33029 -26.21469 -24.30837 -23.79431 -22.32702 -21.54392 -20.82062 -20.55612 -19.06805 -18.55642 -16.55947 -16.08746 -15.83504 -15.52798 -15.35539 -14.79689 -14.56510 -14.44252 -14.33164 -14.22733 -13.88595 -13.65950 -13.44905 -13.28959 -13.28623 -13.17214 -13.00939 -12.92977 -12.87231 -12.63372 -12.41698 -12.36709 -12.31587 -12.27989 -12.26057 -12.08804 -11.39865 -11.14051 -11.06746 -10.91034 -10.77224 -10.66593 -10.39079 -10.31572 -10.25316 -10.09363 -10.01695 -9.77715 -9.07506 -8.93743 -8.52627 -8.47371 -7.93175 -4.14458 -3.79258 -2.46348 -0.42734 0.04307 2.01143 2.79715 3.03045 3.29363 3.54469 3.82311 3.95586 4.03418 4.30703 4.36023 4.55841 4.84355 4.91077 4.93376 5.07333 5.21414 5.26701 5.38257 5.43958 5.74858 5.76634 5.94721 5.98999 6.23057 6.29157 6.34155 6.40967 6.45973 6.59381 6.75601 6.88372 6.96590 7.25467 7.45060 7.78714 7.84466 8.02654 8.37645 11.13648 Molecular weight = 352.12amu Principal moments of inertia in cm(-1) A = 0.017241 B = 0.002884 C = 0.002770 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1623.635683 B = 9705.474654 C =10106.456719 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.144 4.144 2 C -0.118 4.118 3 C 0.296 3.704 4 C -0.125 4.125 5 C -0.150 4.150 6 N -0.688 5.688 7 C 0.558 3.442 8 O -0.520 6.520 9 C -0.105 4.105 10 C -0.037 4.037 11 C -0.112 4.112 12 C 0.382 3.618 13 F -0.013 7.013 14 F -0.182 7.182 15 F -0.122 7.122 16 F -0.227 7.227 17 F -0.234 7.234 18 C -0.115 4.115 19 C -0.013 4.013 20 C 0.047 3.953 21 N -0.367 5.367 22 N -0.193 5.193 23 N -0.194 5.194 24 N -0.375 5.375 25 H 0.074 0.926 26 H 0.036 0.964 27 H 0.044 0.956 28 H 0.075 0.925 29 H 0.076 0.924 30 H 0.065 0.935 31 H 0.080 0.920 32 H 0.084 0.916 33 H 0.039 0.961 34 H 0.044 0.956 35 H 0.402 0.598 36 H 0.178 0.822 37 H 0.183 0.817 38 H 0.184 0.816 39 H 0.188 0.812 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.055 -2.013 -15.244 15.377 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 -0.202 4.202 2 C -0.157 4.157 3 C 0.208 3.792 4 C -0.164 4.164 5 C -0.208 4.208 6 N -0.339 5.339 7 C 0.343 3.657 8 O -0.398 6.398 9 C -0.109 4.109 10 C -0.056 4.056 11 C -0.130 4.130 12 C 0.374 3.626 13 F -0.013 7.013 14 F -0.180 7.180 15 F -0.121 7.121 16 F -0.224 7.224 17 F -0.231 7.231 18 C -0.133 4.133 19 C -0.031 4.031 20 C -0.235 4.235 21 N -0.232 5.232 22 N -0.184 5.184 23 N -0.186 5.186 24 N -0.240 5.240 25 H 0.093 0.907 26 H 0.055 0.945 27 H 0.064 0.936 28 H 0.094 0.906 29 H 0.094 0.906 30 H 0.084 0.916 31 H 0.099 0.901 32 H 0.102 0.898 33 H 0.058 0.942 34 H 0.063 0.937 35 H 0.238 0.762 36 H 0.196 0.804 37 H 0.200 0.800 38 H 0.201 0.799 39 H 0.205 0.795 Dipole moment (debyes) X Y Z Total from point charges 0.150 -2.224 -14.339 14.511 hybrid contribution -0.662 0.877 -1.681 2.009 sum -0.512 -1.346 -16.020 16.084 Atomic orbital electron populations 1.21722 0.95668 1.00746 1.02029 1.21724 0.96683 0.94514 1.02798 1.18159 0.92223 0.89927 0.78882 1.21838 0.93387 0.98495 1.02686 1.21828 0.98767 0.96268 1.03932 1.46162 1.51446 1.31330 1.04925 1.17633 0.81359 0.84415 0.82341 1.90766 1.38561 1.25759 1.84740 1.20814 0.98357 0.96049 0.95652 1.21679 0.93587 0.92580 0.97726 1.21726 1.02314 1.04144 0.84785 1.26960 0.94205 0.82963 0.58425 1.99967 1.33477 1.83474 1.84364 1.99916 1.44543 1.86874 1.86709 1.99955 1.91713 1.36305 1.84093 1.99926 1.88179 1.67738 1.66599 1.99925 1.56136 1.68101 1.98912 1.21758 0.95614 0.91844 1.04043 1.21512 0.95749 0.98630 0.87241 1.24873 1.08943 0.91602 0.98034 1.74643 1.19137 1.29071 1.00341 1.78042 1.21468 0.95306 1.23625 1.78014 1.14903 1.21120 1.04516 1.74566 1.22581 1.16679 1.10210 0.90682 0.94472 0.93645 0.90606 0.90555 0.91591 0.90110 0.89776 0.94192 0.93702 0.76225 0.80449 0.79963 0.79887 0.79496 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 385. 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 -0.14 -2.35 9.47 37.16 0.35 -1.99 16 2 C -0.12 -1.99 4.38 -26.73 -0.12 -2.10 16 3 C 0.30 5.17 0.42 -132.97 -0.06 5.11 16 4 C -0.12 -2.10 4.77 -26.73 -0.13 -2.23 16 5 C -0.15 -2.51 9.36 37.16 0.35 -2.17 16 6 N -0.69 -9.56 3.35 -49.62 -0.17 -9.72 16 7 C 0.56 6.57 6.98 -12.33 -0.09 6.48 16 8 O -0.52 -7.17 12.61 5.32 0.07 -7.10 16 9 C -0.11 -0.85 5.87 -104.97 -0.62 -1.46 16 10 C -0.04 -0.25 9.54 -39.18 -0.37 -0.62 16 11 C -0.11 -0.81 8.60 -39.64 -0.34 -1.15 16 12 C 0.38 3.52 4.83 -39.49 -0.19 3.33 16 13 F -0.01 -0.21 16.66 2.25 0.04 -0.17 16 14 F -0.18 -2.68 15.29 2.25 0.03 -2.64 16 15 F -0.12 -1.70 15.30 2.25 0.03 -1.67 16 16 F -0.23 -3.32 15.30 2.25 0.03 -3.29 16 17 F -0.23 -3.53 15.29 2.25 0.03 -3.50 16 18 C -0.11 -0.79 8.60 -39.64 -0.34 -1.13 16 19 C -0.01 -0.08 9.60 -39.18 -0.38 -0.46 16 20 C 0.05 1.06 5.87 -156.72 -0.92 0.14 16 21 N -0.37 -9.38 10.14 32.44 0.33 -9.05 16 22 N -0.19 -5.39 13.47 60.35 0.81 -4.57 16 23 N -0.19 -5.35 13.47 60.35 0.81 -4.54 16 24 N -0.38 -9.21 10.08 32.44 0.33 -8.88 16 25 H 0.07 1.46 6.17 -51.93 -0.32 1.14 16 26 H 0.04 0.54 7.29 -51.93 -0.38 0.16 16 27 H 0.04 0.66 8.14 -51.93 -0.42 0.24 16 28 H 0.08 1.37 8.04 -51.93 -0.42 0.95 16 29 H 0.08 1.20 6.32 -51.93 -0.33 0.88 16 30 H 0.07 1.16 8.14 -51.93 -0.42 0.74 16 31 H 0.08 1.28 6.16 -51.93 -0.32 0.96 16 32 H 0.08 1.69 5.68 -51.93 -0.30 1.40 16 33 H 0.04 0.59 8.14 -51.93 -0.42 0.17 16 34 H 0.04 0.69 7.60 -51.93 -0.39 0.29 16 35 H 0.40 5.27 6.50 -40.82 -0.27 5.00 16 36 H 0.18 0.97 6.41 -52.49 -0.34 0.63 16 37 H 0.18 1.16 7.38 -52.49 -0.39 0.77 16 38 H 0.18 1.07 7.38 -52.49 -0.39 0.68 16 39 H 0.19 0.91 7.65 -52.48 -0.40 0.51 16 LS Contribution 336.25 15.07 5.07 5.07 Total: -1.00 -32.89 336.25 -0.92 -33.81 By element: Atomic # 1 Polarization: 20.02 SS G_CDS: -5.50 Total: 14.52 kcal Atomic # 6 Polarization: 4.59 SS G_CDS: -2.85 Total: 1.74 kcal Atomic # 7 Polarization: -38.88 SS G_CDS: 2.12 Total: -36.77 kcal Atomic # 8 Polarization: -7.17 SS G_CDS: 0.07 Total: -7.10 kcal Atomic # 9 Polarization: -11.45 SS G_CDS: 0.18 Total: -11.28 kcal Total LS contribution 5.07 Total: 5.07 kcal Total: -32.89 -0.92 -33.81 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. REAL300019800069.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 457.958 kcal (2) G-P(sol) polarization free energy of solvation -32.887 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 425.071 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.921 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -33.808 kcal (6) G-S(sol) free energy of system = (1) + (5) 424.150 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 22.57 seconds