Wall clock time and date at job start Tue Jan 14 2020 12:18:59 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 H 1.09001 * 109.46998 * 2 1 4 4 C 1.52997 * 109.47127 * 120.00132 * 2 1 3 5 5 N 1.46503 * 109.46923 * 175.00014 * 4 2 1 6 6 C 1.34771 * 119.99694 * 179.97438 * 5 4 2 7 7 O 1.21287 * 120.00439 * 0.02562 * 6 5 4 8 8 C 1.50701 * 120.00118 * 180.02562 * 6 5 4 9 Xx 1.81002 * 109.47317 * 180.02562 * 8 6 5 10 9 F 7.87924 * 132.12427 * 122.60717 * 2 1 3 11 10 F 1.61006 * 89.99685 * 134.99806 * 9 8 6 12 11 F 1.61000 * 90.00022 * 314.99840 * 9 8 6 13 12 F 1.60998 * 89.99811 * 224.99840 * 9 8 6 14 13 F 1.60999 * 89.99896 * 45.00040 * 9 8 6 15 14 N 1.46500 * 109.47249 * 240.00642 * 2 1 3 16 15 C 1.34770 * 120.00256 * 84.99846 * 15 2 1 17 16 O 1.21283 * 120.00026 * 359.97438 * 16 15 2 18 17 C 1.50701 * 119.99922 * 180.02562 * 16 15 2 19 18 S 1.81002 * 109.47119 * 179.97438 * 18 16 15 20 19 C 1.76193 * 100.00089 * 179.97438 * 19 18 16 21 20 N 1.30182 * 125.68117 * 0.31186 * 20 19 18 22 21 N 1.40168 * 108.03761 * 180.02562 * 21 20 19 23 22 C 1.34900 * 107.40812 * 359.97438 * 22 21 20 24 23 O 1.21832 * 126.21094 * 179.97438 * 23 22 21 25 24 N 1.34792 * 107.57994 * 359.73852 * 23 22 21 26 25 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 27 26 H 1.08993 * 109.46955 * 299.99880 * 1 2 3 28 27 H 1.09000 * 109.47050 * 59.99708 * 1 2 3 29 28 H 1.08993 * 109.47322 * 295.00205 * 4 2 1 30 29 H 1.09002 * 109.47196 * 55.00329 * 4 2 1 31 30 H 0.96994 * 120.00097 * 0.02562 * 5 4 2 32 31 H 1.09001 * 109.46755 * 300.00519 * 8 6 5 33 32 H 1.09002 * 109.46894 * 59.99894 * 8 6 5 34 33 H 0.97005 * 119.99374 * 264.99912 * 15 2 1 35 34 H 1.08991 * 109.47241 * 299.99575 * 18 16 15 36 35 H 1.09000 * 109.47273 * 60.00364 * 18 16 15 37 36 H 0.97003 * 126.29413 * 179.97438 * 22 21 20 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 1 1.8934 1.0277 0.0000 4 6 2.0401 -0.7213 1.2492 5 7 3.5001 -0.8264 1.1905 6 6 4.1731 -1.4283 2.1910 7 8 3.5701 -1.8833 3.1399 8 6 5.6751 -1.5359 2.1310 9 9 6.8150 -3.1492 4.9229 10 9 7.2546 -3.2844 2.6933 11 9 5.3023 -1.4942 4.5243 12 9 7.4408 -1.2872 3.7707 13 9 5.1160 -3.4915 3.4469 14 7 2.0184 -0.6905 -1.1962 15 6 2.1471 -0.0181 -2.3571 16 8 1.8582 1.1586 -2.4116 17 6 2.6490 -0.7286 -3.5877 18 16 2.7093 0.4344 -4.9734 19 6 3.3126 -0.6306 -6.2407 20 7 3.5953 -1.8936 -6.1004 21 7 4.0441 -2.3779 -7.3368 22 6 4.0131 -1.3489 -8.2086 23 8 4.3340 -1.3908 -9.3832 24 7 3.5578 -0.2672 -7.5457 25 1 -0.3633 -1.0277 -0.0005 26 1 -0.3633 0.5138 0.8899 27 1 -0.3633 0.5139 -0.8900 28 1 1.7517 -0.1584 2.1369 29 1 1.6055 -1.7199 1.2951 30 1 3.9825 -0.4621 0.4319 31 1 5.9638 -2.0989 1.2434 32 1 6.1093 -0.5372 2.0850 33 1 2.2491 -1.6317 -1.1527 34 1 3.6480 -1.1210 -3.3987 35 1 1.9760 -1.5503 -3.8327 36 1 4.3253 -3.2859 -7.5300 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 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 REAL300025016021.mol2 37 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 12:18:59 Heat of formation + Delta-G solvation = 291.221862 kcal Electronic energy + Delta-G solvation = -32411.322139 eV Core-core repulsion = 26489.644975 eV Total energy + Delta-G solvation = -5921.677164 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.080 amu Computer time = 31.84 seconds Orbital eigenvalues (eV) -43.38072 -43.20436 -42.96293 -42.87084 -42.61281 -41.10381 -40.05412 -39.44005 -37.20379 -34.99436 -34.88917 -32.44218 -30.91415 -30.16218 -29.50119 -27.83878 -26.71217 -22.61198 -21.85624 -21.39439 -20.96378 -19.46023 -18.75767 -17.64970 -17.51200 -17.10225 -16.74244 -16.22628 -15.72172 -15.41306 -15.23778 -14.83180 -14.22994 -14.11937 -14.08692 -13.92652 -13.78834 -13.61581 -13.60213 -13.52243 -13.42141 -13.29309 -13.18905 -12.99046 -12.81544 -12.76323 -12.71248 -12.60016 -12.44765 -12.42585 -12.39498 -11.74520 -11.63187 -11.25754 -10.99758 -10.89439 -10.81417 -10.39255 -10.22401 -10.18409 -10.11479 -9.72003 -8.81641 -8.45019 -7.97299 -7.06477 -6.35775 -4.17954 -3.64433 -2.76614 1.04520 1.32954 1.72950 2.26230 2.71098 2.76219 2.93954 3.00454 3.07002 3.57386 3.72363 4.28753 4.39001 4.52332 4.72115 4.76969 4.85104 5.01904 5.06956 5.14309 5.19235 5.35707 5.41809 5.69612 5.88455 5.96684 6.66909 6.88324 6.91952 7.49108 7.77589 8.04565 8.41523 9.88205 10.19632 Molecular weight = 366.08amu Principal moments of inertia in cm(-1) A = 0.011297 B = 0.002129 C = 0.001874 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2477.943130 B =13148.908825 C =14934.281637 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.164 4.164 2 C 0.132 3.868 3 H 0.103 0.897 4 C 0.115 3.885 5 N -0.709 5.709 6 C 0.465 3.535 7 O -0.450 6.450 8 C 0.386 3.614 9 F -0.139 7.139 10 F -0.202 7.202 11 F -0.131 7.131 12 F -0.206 7.206 13 F -0.129 7.129 14 N -0.735 5.735 15 C 0.538 3.462 16 O -0.513 6.513 17 C -0.156 4.156 18 S 0.059 5.941 19 C 0.199 3.801 20 N -0.397 5.397 21 N -0.584 5.584 22 C 0.580 3.420 23 O -0.646 6.646 24 N -0.651 5.651 25 H 0.064 0.936 26 H 0.071 0.929 27 H 0.075 0.925 28 H 0.098 0.902 29 H 0.089 0.911 30 H 0.413 0.587 31 H 0.192 0.808 32 H 0.191 0.809 33 H 0.404 0.596 34 H 0.117 0.883 35 H 0.118 0.882 36 H 0.404 0.596 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.304 1.055 24.629 24.872 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 -0.223 4.223 2 C 0.027 3.973 3 H 0.121 0.879 4 C -0.007 4.007 5 N -0.365 5.365 6 C 0.246 3.754 7 O -0.321 6.321 8 C 0.339 3.661 9 F -0.139 7.139 10 F -0.200 7.200 11 F -0.129 7.129 12 F -0.205 7.205 13 F -0.127 7.127 14 N -0.391 5.391 15 C 0.323 3.677 16 O -0.387 6.387 17 C -0.308 4.308 18 S 0.284 5.716 19 C -0.194 4.194 20 N -0.242 5.242 21 N -0.334 5.334 22 C 0.272 3.728 23 O -0.529 6.529 24 N -0.425 5.425 25 H 0.083 0.917 26 H 0.090 0.910 27 H 0.094 0.906 28 H 0.116 0.884 29 H 0.107 0.893 30 H 0.249 0.751 31 H 0.209 0.791 32 H 0.208 0.792 33 H 0.239 0.761 34 H 0.135 0.865 35 H 0.136 0.864 36 H 0.244 0.756 Dipole moment (debyes) X Y Z Total from point charges -4.185 2.765 24.755 25.258 hybrid contribution 1.332 -2.978 -0.070 3.263 sum -2.853 -0.213 24.685 24.850 Atomic orbital electron populations 1.22138 0.93148 1.03157 1.03824 1.21246 0.95750 0.97928 0.82366 0.87866 1.22059 0.76391 1.03138 0.99142 1.45749 1.08781 1.59397 1.22568 1.20241 0.88280 0.81620 0.85225 1.91064 1.67509 1.42946 1.30622 1.31235 0.91750 0.92104 0.50979 1.99999 1.17466 1.99963 1.96496 1.99924 1.48174 1.97862 1.74068 1.99919 1.23145 1.95891 1.93971 1.99924 1.42923 1.88086 1.89529 1.99920 1.17724 1.96131 1.98913 1.46089 1.69215 1.14376 1.09384 1.19989 0.77038 0.87018 0.83661 1.90773 1.48212 1.15527 1.84197 1.23528 1.07022 1.04240 0.95960 1.85704 1.82422 1.08084 0.95372 1.25921 1.01359 0.94073 0.97999 1.76824 1.31450 1.10426 1.05462 1.48611 1.63654 1.12534 1.08579 1.19514 0.83592 0.82489 0.87197 1.90715 1.62911 1.84935 1.14335 1.74384 1.40439 1.26149 1.01488 0.91740 0.90981 0.90619 0.88406 0.89255 0.75089 0.79093 0.79170 0.76090 0.86507 0.86380 0.75566 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 681. 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 -0.16 -0.63 9.48 37.16 0.35 -0.28 16 2 C 0.13 0.38 2.73 -67.93 -0.19 0.20 16 3 H 0.10 0.40 7.58 -51.93 -0.39 0.01 16 4 C 0.11 0.15 5.23 -4.04 -0.02 0.13 16 5 N -0.71 0.07 5.39 -60.29 -0.32 -0.25 16 6 C 0.46 1.16 7.15 -10.99 -0.08 1.08 16 7 O -0.45 -3.63 12.46 5.55 0.07 -3.56 16 8 C 0.39 0.23 5.47 36.01 0.20 0.43 16 9 F -0.14 -2.30 16.66 2.25 0.04 -2.26 16 10 F -0.20 -2.30 15.87 2.25 0.04 -2.26 16 11 F -0.13 -1.60 13.71 2.25 0.03 -1.57 16 12 F -0.21 -2.31 15.88 2.25 0.04 -2.27 16 13 F -0.13 -1.58 13.71 2.25 0.03 -1.55 16 14 N -0.74 -2.98 4.52 -53.80 -0.24 -3.22 16 15 C 0.54 4.88 7.81 -10.99 -0.09 4.80 16 16 O -0.51 -6.57 15.53 5.55 0.09 -6.48 16 17 C -0.16 -1.82 5.67 36.01 0.20 -1.61 16 18 S 0.06 1.08 21.45 -107.50 -2.31 -1.22 16 19 C 0.20 4.91 8.33 -88.19 -0.73 4.17 16 20 N -0.40 -9.45 11.98 30.72 0.37 -9.08 16 21 N -0.58 -15.09 7.39 27.70 0.20 -14.88 16 22 C 0.58 17.76 9.41 -86.79 -0.82 16.94 16 23 O -0.65 -21.57 18.06 5.07 0.09 -21.48 16 24 N -0.65 -19.37 11.63 -16.34 -0.19 -19.56 16 25 H 0.06 0.22 8.14 -51.93 -0.42 -0.21 16 26 H 0.07 0.19 8.14 -51.93 -0.42 -0.23 16 27 H 0.07 0.49 8.14 -51.93 -0.42 0.07 16 28 H 0.10 0.14 8.14 -51.93 -0.42 -0.28 16 29 H 0.09 0.14 8.14 -51.93 -0.42 -0.28 16 30 H 0.41 -1.03 8.14 -40.82 -0.33 -1.36 16 31 H 0.19 -0.82 7.65 -51.93 -0.40 -1.21 16 32 H 0.19 -0.85 7.65 -51.93 -0.40 -1.25 16 33 H 0.40 0.75 8.60 -40.82 -0.35 0.40 16 34 H 0.12 1.19 8.14 -51.92 -0.42 0.77 16 35 H 0.12 1.35 8.14 -51.92 -0.42 0.93 16 36 H 0.40 9.01 8.96 -182.54 -1.64 7.38 16 LS Contribution 351.10 15.07 5.29 5.29 Total: -1.00 -49.35 351.10 -4.42 -53.76 By element: Atomic # 1 Polarization: 11.20 SS G_CDS: -6.47 Total: 4.74 kcal Atomic # 6 Polarization: 27.03 SS G_CDS: -1.17 Total: 25.86 kcal Atomic # 7 Polarization: -46.81 SS G_CDS: -0.19 Total: -46.99 kcal Atomic # 8 Polarization: -31.77 SS G_CDS: 0.25 Total: -31.52 kcal Atomic # 9 Polarization: -10.08 SS G_CDS: 0.17 Total: -9.91 kcal Atomic # 16 Polarization: 1.08 SS G_CDS: -2.31 Total: -1.22 kcal Total LS contribution 5.29 Total: 5.29 kcal Total: -49.35 -4.42 -53.76 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. REAL300025016021.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 344.985 kcal (2) G-P(sol) polarization free energy of solvation -49.345 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 295.640 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.418 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.763 kcal (6) G-S(sol) free energy of system = (1) + (5) 291.222 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 31.85 seconds