Wall clock time and date at job start Tue Jan 14 2020 13:48:56 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 1.52994 * 1 3 3 C 1.50696 * 109.50057 * 2 1 4 4 O 1.21928 * 119.99899 * 0.02562 * 3 2 1 5 5 O 1.21922 * 120.00344 * 180.02562 * 3 2 1 6 6 C 1.53043 * 109.49774 * 120.09987 * 2 1 3 7 7 C 1.53033 * 109.54017 * 58.58215 * 6 2 1 8 8 C 1.53196 * 109.31147 * 61.36954 * 7 6 2 9 9 N 1.46928 * 108.77383 * 305.36435 * 8 7 6 10 10 C 1.34774 * 120.62968 * 233.63261 * 9 8 7 11 11 O 1.21592 * 120.00316 * 174.59036 * 10 9 8 12 12 N 1.34783 * 119.99965 * 354.58905 * 10 9 8 13 13 C 1.39948 * 119.99851 * 187.04370 * 12 10 9 14 14 C 1.38846 * 120.07034 * 33.72920 * 13 12 10 15 15 C 1.38134 * 119.92839 * 179.97438 * 14 13 12 16 16 C 1.38259 * 120.07077 * 0.02562 * 15 14 13 17 17 C 1.38296 * 120.13920 * 359.97438 * 16 15 14 18 Xx 1.80999 * 119.96371 * 179.97438 * 17 16 15 19 18 F 9.79836 * 91.87073 * 232.39339 * 7 1 2 20 19 F 1.61002 * 90.00199 * 314.99878 * 18 17 16 21 20 F 1.61000 * 90.00265 * 135.00276 * 18 17 16 22 21 F 1.60997 * 90.00170 * 45.00238 * 18 17 16 23 22 F 1.61004 * 90.00193 * 225.00006 * 18 17 16 24 23 C 1.38099 * 120.07198 * 359.70376 * 17 16 15 25 24 C 1.46924 * 118.73864 * 53.60630 * 9 8 7 26 25 H 1.09005 * 109.47512 * 180.02562 * 1 2 3 27 26 H 1.09002 * 109.47352 * 300.06366 * 1 2 3 28 27 H 1.08998 * 109.47294 * 60.06754 * 1 2 3 29 28 H 1.09003 * 109.46036 * 178.60644 * 6 2 1 30 29 H 1.09003 * 109.45839 * 298.56175 * 6 2 1 31 30 H 1.09001 * 109.50017 * 181.31405 * 7 6 2 32 31 H 1.08995 * 109.50497 * 301.41774 * 7 6 2 33 32 H 1.09002 * 109.58807 * 65.14944 * 8 7 6 34 33 H 1.08997 * 109.58802 * 185.57813 * 8 7 6 35 34 H 0.96993 * 119.99852 * 7.04127 * 12 10 9 36 35 H 1.08001 * 120.03239 * 359.95068 * 14 13 12 37 36 H 1.08002 * 119.95970 * 179.97438 * 15 14 13 38 37 H 1.07999 * 119.92431 * 179.97438 * 16 15 14 39 38 H 1.08004 * 120.03363 * 180.02562 * 24 17 16 40 39 H 1.09007 * 109.58545 * 186.60599 * 25 9 8 41 40 H 1.09005 * 109.58686 * 66.18319 * 25 9 8 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 1.5299 0.0000 0.0000 3 6 2.0330 1.4205 0.0000 4 8 1.2411 2.3477 0.0005 5 8 3.2318 1.6428 -0.0005 6 6 2.0408 -0.7235 1.2481 7 6 1.5029 -2.1561 1.2654 8 6 2.0140 -2.9041 0.0300 9 7 1.6515 -2.1378 -1.1702 10 6 0.9739 -2.7212 -2.1786 11 8 0.5940 -2.0543 -3.1217 12 7 0.7175 -4.0439 -2.1418 13 6 0.1463 -4.6770 -3.2515 14 6 0.4553 -4.2452 -4.5344 15 6 -0.1098 -4.8726 -5.6276 16 6 -0.9827 -5.9291 -5.4454 17 6 -1.2926 -6.3616 -4.1689 18 9 -3.4541 -8.9750 -3.7284 19 9 -3.4310 -7.1067 -5.0295 20 9 -1.4422 -8.3828 -2.8420 21 9 -1.6829 -8.5641 -5.0988 22 9 -3.1902 -6.9255 -2.7726 23 6 -0.7258 -5.7429 -3.0720 24 6 2.0413 -0.7235 -1.2498 25 1 -0.3634 -1.0277 0.0005 26 1 -0.3634 0.5148 0.8894 27 1 -0.3634 0.5128 -0.8906 28 1 3.1305 -0.7448 1.2351 29 1 1.6987 -0.1965 2.1389 30 1 1.8480 -2.6635 2.1663 31 1 0.4132 -2.1359 1.2535 32 1 3.0979 -3.0043 0.0859 33 1 1.5553 -3.8918 -0.0149 34 1 0.9289 -4.5569 -1.3463 35 1 1.1366 -3.4194 -4.6773 36 1 0.1300 -4.5368 -6.6257 37 1 -1.4235 -6.4177 -6.3018 38 1 -0.9679 -6.0814 -2.0754 39 1 1.6006 -0.2725 -2.1390 40 1 3.1275 -0.6459 -1.2982 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. 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 REAL300013493720.mol2 41 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 13:48:56 Heat of formation + Delta-G solvation = 257.200450 kcal Electronic energy + Delta-G solvation = -34859.081987 eV Core-core repulsion = 29070.366509 eV Total energy + Delta-G solvation = -5788.715478 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 355.122 amu Computer time = 8.36 seconds Orbital eigenvalues (eV) -43.43497 -43.39198 -42.75510 -42.58499 -42.44359 -41.52140 -39.99642 -38.39908 -36.43193 -35.49131 -33.13899 -32.35949 -31.90865 -31.30962 -30.31715 -26.39633 -25.55667 -23.67885 -23.47948 -22.84996 -20.96893 -19.71916 -18.61900 -17.84737 -17.28744 -17.00236 -16.35000 -15.51307 -15.44773 -14.92422 -14.64601 -14.55948 -14.27761 -14.22042 -14.12811 -14.04460 -13.82203 -13.74697 -13.33827 -13.27566 -13.15267 -13.02662 -12.98990 -12.92802 -12.75001 -12.48545 -12.39301 -12.29229 -12.25575 -12.23785 -12.05037 -11.66796 -11.39459 -11.29558 -11.14292 -11.01042 -10.90686 -10.64542 -10.46012 -10.31914 -10.09286 -9.96690 -9.81979 -9.16892 -8.52539 -7.69432 -7.58636 -7.06394 -4.09428 -3.74544 -2.40054 0.00984 0.08241 2.02836 2.41281 2.92192 3.34832 3.49567 3.77333 3.92368 4.21000 4.24028 4.62359 4.70739 4.93651 4.99127 5.03522 5.23871 5.25443 5.30991 5.44159 5.49938 5.57804 5.74367 5.86100 5.91192 5.99035 6.04005 6.13888 6.24326 6.33748 6.48718 6.51419 6.57493 6.70818 6.98640 7.02789 7.15169 7.51460 8.14377 10.47268 10.86265 Molecular weight = 355.12amu Principal moments of inertia in cm(-1) A = 0.020260 B = 0.002563 C = 0.002470 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1381.734847 B =10920.116458 C =11333.277581 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.107 4.107 2 C -0.144 4.144 3 C 0.506 3.494 4 O -0.688 6.688 5 O -0.695 6.695 6 C -0.093 4.093 7 C -0.138 4.138 8 C 0.110 3.890 9 N -0.605 5.605 10 C 0.705 3.295 11 O -0.564 6.564 12 N -0.683 5.683 13 C 0.237 3.763 14 C -0.104 4.104 15 C -0.042 4.042 16 C -0.131 4.131 17 C 0.393 3.607 18 F -0.018 7.018 19 F -0.121 7.121 20 F -0.192 7.192 21 F -0.242 7.242 22 F -0.217 7.217 23 C -0.160 4.160 24 C 0.152 3.848 25 H 0.031 0.969 26 H 0.050 0.950 27 H 0.051 0.949 28 H 0.068 0.932 29 H 0.060 0.940 30 H 0.072 0.928 31 H 0.069 0.931 32 H 0.077 0.923 33 H 0.067 0.933 34 H 0.415 0.585 35 H 0.176 0.824 36 H 0.182 0.818 37 H 0.176 0.824 38 H 0.179 0.821 39 H 0.090 0.910 40 H 0.078 0.922 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.864 -19.725 -8.180 21.435 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 -0.165 4.165 2 C -0.148 4.148 3 C 0.340 3.660 4 O -0.603 6.603 5 O -0.611 6.611 6 C -0.131 4.131 7 C -0.176 4.176 8 C -0.014 4.014 9 N -0.340 5.340 10 C 0.407 3.593 11 O -0.440 6.440 12 N -0.333 5.333 13 C 0.138 3.862 14 C -0.124 4.124 15 C -0.060 4.060 16 C -0.150 4.150 17 C 0.385 3.615 18 F -0.018 7.018 19 F -0.120 7.120 20 F -0.190 7.190 21 F -0.239 7.239 22 F -0.214 7.214 23 C -0.181 4.181 24 C 0.031 3.969 25 H 0.050 0.950 26 H 0.069 0.931 27 H 0.070 0.930 28 H 0.086 0.914 29 H 0.079 0.921 30 H 0.091 0.909 31 H 0.088 0.912 32 H 0.096 0.904 33 H 0.085 0.915 34 H 0.255 0.745 35 H 0.193 0.807 36 H 0.199 0.801 37 H 0.194 0.806 38 H 0.197 0.803 39 H 0.109 0.891 40 H 0.096 0.904 Dipole moment (debyes) X Y Z Total from point charges -1.887 -18.695 -8.746 20.726 hybrid contribution -1.006 -1.803 0.926 2.263 sum -2.894 -20.498 -7.820 22.129 Atomic orbital electron populations 1.21453 0.94664 0.98249 1.02112 1.22238 0.96452 1.02369 0.93721 1.17900 0.86185 0.85407 0.76556 1.90643 1.61853 1.45980 1.61814 1.90630 1.20966 1.87029 1.62470 1.21284 1.00795 0.92962 0.98028 1.22012 1.01671 0.97520 0.96358 1.21741 1.00845 0.93455 0.85316 1.47597 1.56557 1.13150 1.16698 1.15755 0.79274 0.80264 0.84022 1.90969 1.56121 1.61709 1.35177 1.43049 1.64185 1.09035 1.17040 1.16924 0.90606 0.90533 0.88118 1.21912 1.00258 1.00537 0.89693 1.21279 0.92816 0.90767 1.01160 1.21834 0.99314 0.98636 0.95227 1.26145 0.81472 0.61369 0.92539 1.99966 1.23006 1.84057 1.94750 1.99956 1.79689 1.79655 1.52677 1.99915 1.39106 1.86502 1.93494 1.99924 1.54421 1.72712 1.96849 1.99927 1.97212 1.99163 1.25085 1.21215 0.97457 0.97625 1.01786 1.21628 0.99915 0.75639 0.99752 0.95049 0.93085 0.93032 0.91364 0.92104 0.90947 0.91206 0.90427 0.91465 0.74525 0.80716 0.80088 0.80632 0.80349 0.89117 0.90389 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 137. 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 -0.11 -2.27 7.27 37.15 0.27 -2.00 16 2 C -0.14 -3.21 0.69 -155.54 -0.11 -3.32 16 3 C 0.51 15.38 6.72 36.00 0.24 15.63 16 4 O -0.69 -23.47 16.88 -20.23 -0.34 -23.81 16 5 O -0.69 -23.05 17.61 -20.23 -0.36 -23.41 16 6 C -0.09 -1.70 4.62 -26.69 -0.12 -1.83 16 7 C -0.14 -1.73 5.74 -26.61 -0.15 -1.88 16 8 C 0.11 1.15 6.39 -3.71 -0.02 1.13 16 9 N -0.61 -8.50 2.41 -178.49 -0.43 -8.93 16 10 C 0.70 9.24 8.00 -86.91 -0.70 8.54 16 11 O -0.56 -9.11 13.56 5.28 0.07 -9.04 16 12 N -0.68 -5.91 5.25 -14.22 -0.07 -5.99 16 13 C 0.24 1.87 6.26 -83.69 -0.52 1.35 16 14 C -0.10 -0.71 8.65 -39.39 -0.34 -1.05 16 15 C -0.04 -0.18 10.04 -39.61 -0.40 -0.58 16 16 C -0.13 -0.82 8.62 -39.55 -0.34 -1.16 16 17 C 0.39 3.69 4.82 -39.61 -0.19 3.50 16 18 F -0.02 -0.30 16.66 2.25 0.04 -0.26 16 19 F -0.12 -1.69 15.31 2.25 0.03 -1.66 16 20 F -0.19 -2.87 15.30 2.25 0.03 -2.83 16 21 F -0.24 -3.55 15.31 2.25 0.03 -3.52 16 22 F -0.22 -3.36 15.32 2.25 0.03 -3.33 16 23 C -0.16 -1.29 8.53 -39.39 -0.34 -1.63 16 24 C 0.15 2.92 5.07 -3.71 -0.02 2.91 16 25 H 0.03 0.56 5.97 -51.93 -0.31 0.25 16 26 H 0.05 1.11 8.10 -51.93 -0.42 0.69 16 27 H 0.05 1.18 8.10 -51.93 -0.42 0.76 16 28 H 0.07 1.29 8.11 -51.93 -0.42 0.87 16 29 H 0.06 1.17 8.14 -51.93 -0.42 0.75 16 30 H 0.07 0.72 8.14 -51.93 -0.42 0.30 16 31 H 0.07 0.91 6.33 -51.93 -0.33 0.58 16 32 H 0.08 0.75 8.14 -51.93 -0.42 0.33 16 33 H 0.07 0.44 5.64 -51.93 -0.29 0.15 16 34 H 0.41 2.45 6.31 -40.82 -0.26 2.19 16 35 H 0.18 1.37 6.50 -52.49 -0.34 1.03 16 36 H 0.18 0.15 8.06 -52.49 -0.42 -0.28 16 37 H 0.18 0.90 7.39 -52.49 -0.39 0.51 16 38 H 0.18 1.36 7.39 -52.48 -0.39 0.97 16 39 H 0.09 1.92 7.00 -51.92 -0.36 1.55 16 40 H 0.08 1.55 7.98 -51.93 -0.41 1.14 16 LS Contribution 342.34 15.07 5.16 5.16 Total: -1.00 -41.65 342.34 -4.57 -46.23 By element: Atomic # 1 Polarization: 17.83 SS G_CDS: -6.04 Total: 11.79 kcal Atomic # 6 Polarization: 22.34 SS G_CDS: -2.74 Total: 19.60 kcal Atomic # 7 Polarization: -14.42 SS G_CDS: -0.50 Total: -14.92 kcal Atomic # 8 Polarization: -55.63 SS G_CDS: -0.63 Total: -56.26 kcal Atomic # 9 Polarization: -11.77 SS G_CDS: 0.18 Total: -11.60 kcal Total LS contribution 5.16 Total: 5.16 kcal Total: -41.65 -4.57 -46.23 kcal The number of atoms in the molecule is 40 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. REAL300013493720.mol2 41 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 303.427 kcal (2) G-P(sol) polarization free energy of solvation -41.652 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 261.774 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.574 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.226 kcal (6) G-S(sol) free energy of system = (1) + (5) 257.200 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.36 seconds