Wall clock time and date at job start Thu Jan 16 2020 19:14:55 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 N 1.46506 * 1 3 3 C 1.34771 * 119.99594 * 2 1 4 4 O 1.21283 * 120.00089 * 179.97438 * 3 2 1 5 5 C 1.50702 * 120.00335 * 0.02562 * 3 2 1 6 Xx 1.81004 * 109.47123 * 179.97438 * 5 3 2 7 6 F 5.50587 * 112.90203 * 0.02562 * 2 1 3 8 7 F 1.60996 * 90.00009 * 314.99738 * 6 5 3 9 8 F 1.60996 * 89.99991 * 134.99738 * 6 5 3 10 9 F 1.60994 * 89.99976 * 44.99744 * 6 5 3 11 10 F 1.61006 * 89.99786 * 224.99801 * 6 5 3 12 11 C 1.46501 * 120.00098 * 179.97438 * 2 1 3 13 12 C 1.53941 * 113.74106 * 323.32819 * 12 2 1 14 13 N 1.47583 * 86.11864 * 90.73770 * 13 12 2 15 14 C 1.34775 * 134.48966 * 204.63790 * 14 13 12 16 15 O 1.21588 * 120.00264 * 0.02562 * 15 14 13 17 16 C 1.47517 * 119.99490 * 179.97438 * 15 14 13 18 17 N 1.31167 * 122.58107 * 0.29588 * 17 15 14 19 18 S 1.56187 * 108.93949 * 179.97438 * 18 17 15 20 19 N 1.69345 * 97.40097 * 359.97438 * 19 18 17 21 20 C 1.30928 * 106.29028 * 359.74953 * 20 19 18 22 21 O 1.35799 * 123.73448 * 179.97438 * 21 20 19 23 22 C 1.47574 * 91.01146 * 24.63928 * 14 13 12 24 23 H 1.09001 * 109.47060 * 90.00388 * 1 2 3 25 24 H 1.09004 * 109.47073 * 209.99877 * 1 2 3 26 25 H 1.09000 * 109.47212 * 329.99960 * 1 2 3 27 26 H 1.09000 * 109.47188 * 299.99755 * 5 3 2 28 27 H 1.08996 * 109.47042 * 59.99980 * 5 3 2 29 28 H 1.09000 * 112.94379 * 191.59591 * 12 2 1 30 29 H 1.09007 * 113.76793 * 205.03942 * 13 12 2 31 30 H 1.09001 * 113.77314 * 336.43626 * 13 12 2 32 31 H 1.09005 * 113.76903 * 221.06053 * 23 14 13 33 32 H 1.09008 * 113.77231 * 89.66265 * 23 14 13 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 7 1.4651 0.0000 0.0000 3 6 2.1388 1.1672 0.0000 4 8 3.3517 1.1673 0.0005 5 6 1.3853 2.4723 0.0006 6 9 3.6077 5.0719 0.0023 7 9 3.4268 3.1079 1.1393 8 9 1.6962 4.5883 -1.1369 9 9 3.4268 3.1088 -1.1375 10 9 1.6961 4.5874 1.1400 11 6 2.1976 -1.2687 0.0006 12 6 1.5287 -2.3702 0.8426 13 7 0.8246 -2.7509 -0.3973 14 6 -0.3331 -3.3851 -0.6693 15 8 -1.0399 -3.7767 0.2392 16 6 -0.7433 -3.6030 -2.0695 17 7 -0.0181 -3.2061 -3.0878 18 16 -0.7469 -3.5980 -4.4125 19 7 -2.0988 -4.3352 -3.7078 20 6 -1.9284 -4.2530 -2.4122 21 8 -2.8127 -4.7381 -1.5030 22 6 1.8973 -2.1583 -1.2194 23 1 -0.3633 -0.0001 -1.0277 24 1 -0.3633 -0.8900 0.5138 25 1 -0.3634 0.8900 0.5138 26 1 0.7583 2.5303 -0.8892 27 1 0.7590 2.5298 0.8908 28 1 3.2616 -1.1450 0.2023 29 1 2.2226 -3.1290 1.2045 30 1 0.8698 -1.9881 1.6224 31 1 1.5328 -1.6068 -2.0861 32 1 2.6996 -2.8548 -1.4634 RHF calculation, no. of doubly occupied orbitals= 63 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. 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 REAL300033159797.mol2 33 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 19:14:55 Heat of formation + Delta-G solvation = 335.782083 kcal Electronic energy + Delta-G solvation = -31701.611213 eV Core-core repulsion = 26030.141333 eV Total energy + Delta-G solvation = -5671.469879 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 349.053 amu Computer time = 9.37 seconds Orbital eigenvalues (eV) -43.55399 -43.43143 -42.74995 -42.55185 -42.21590 -41.40048 -39.77603 -38.50161 -36.98378 -35.47347 -32.70456 -30.89441 -30.07249 -28.99883 -27.61921 -26.37893 -25.11917 -22.39554 -20.38952 -19.40334 -18.70756 -18.24923 -17.78323 -17.11136 -16.90837 -16.41183 -15.58506 -15.45528 -14.80452 -14.53041 -14.30644 -14.05393 -13.90177 -13.76724 -13.70150 -13.40862 -13.23395 -13.20317 -13.01375 -12.95267 -12.78764 -12.75265 -12.62051 -12.52496 -12.30106 -12.14404 -12.00174 -11.95994 -11.60646 -11.39904 -11.26566 -10.93812 -10.71469 -10.48425 -10.47010 -9.96292 -9.57438 -9.38066 -9.11427 -8.64897 -8.54756 -7.56027 -6.49305 -3.98209 -3.74217 -2.33339 1.36256 1.40934 1.63988 2.52551 2.88135 2.95068 3.28927 3.32682 3.39902 3.41558 3.96751 4.24746 4.38501 4.47588 4.80434 4.87689 5.07466 5.10586 5.23220 5.32095 5.48113 5.59459 5.78059 5.91779 6.13973 6.28614 6.63608 6.92088 7.76580 8.35999 8.69285 9.31332 Molecular weight = 349.05amu Principal moments of inertia in cm(-1) A = 0.018329 B = 0.003066 C = 0.002923 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1527.253138 B = 9129.882046 C = 9576.037834 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.049 3.951 2 N -0.572 5.572 3 C 0.471 3.529 4 O -0.455 6.455 5 C 0.362 3.638 6 F -0.005 7.005 7 F -0.078 7.078 8 F -0.200 7.200 9 F -0.197 7.197 10 F -0.289 7.289 11 C 0.102 3.898 12 C 0.105 3.895 13 N -0.647 5.647 14 C 0.629 3.371 15 O -0.498 6.498 16 C -0.053 4.053 17 N -0.494 5.494 18 S 0.394 5.606 19 N -0.597 5.597 20 C 0.384 3.616 21 O -0.658 6.658 22 C 0.111 3.889 23 H 0.080 0.920 24 H 0.105 0.895 25 H 0.073 0.927 26 H 0.177 0.823 27 H 0.184 0.816 28 H 0.133 0.867 29 H 0.102 0.898 30 H 0.088 0.912 31 H 0.097 0.903 32 H 0.097 0.903 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.005 11.998 4.309 16.206 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 -0.092 4.092 2 N -0.306 5.306 3 C 0.255 3.745 4 O -0.328 6.328 5 C 0.315 3.685 6 F -0.005 7.005 7 F -0.077 7.077 8 F -0.198 7.198 9 F -0.194 7.194 10 F -0.286 7.286 11 C -0.001 4.001 12 C -0.019 4.019 13 N -0.388 5.388 14 C 0.414 3.586 15 O -0.369 6.369 16 C -0.244 4.244 17 N -0.341 5.341 18 S 0.434 5.566 19 N -0.473 5.473 20 C 0.166 3.834 21 O -0.566 6.566 22 C -0.013 4.013 23 H 0.099 0.901 24 H 0.124 0.876 25 H 0.091 0.909 26 H 0.195 0.805 27 H 0.201 0.799 28 H 0.150 0.850 29 H 0.120 0.880 30 H 0.107 0.893 31 H 0.115 0.885 32 H 0.115 0.885 Dipole moment (debyes) X Y Z Total from point charges 10.078 11.654 3.260 15.749 hybrid contribution 0.109 0.317 1.387 1.427 sum 10.187 11.972 4.647 16.392 Atomic orbital electron populations 1.22364 0.77307 1.05011 1.04561 1.47393 1.07679 1.03309 1.72206 1.20192 0.89686 0.84469 0.80185 1.91020 1.12062 1.84630 1.45056 1.31195 0.68349 0.58803 1.10196 1.99967 1.26008 1.87050 1.87474 1.99947 1.80953 1.72905 1.53863 1.99917 1.45577 1.88354 1.86000 1.99916 1.95854 1.99526 1.24091 1.99928 1.58543 1.72039 1.98132 1.22943 0.97650 0.81072 0.98474 1.23458 0.94431 0.93850 0.90144 1.50019 1.19768 1.60411 1.08566 1.16740 0.78992 0.76124 0.86719 1.90847 1.52195 1.48148 1.45713 1.22767 0.98414 1.10706 0.92550 1.72180 1.33720 1.22380 1.05822 1.81585 1.10639 1.47836 1.16530 1.77577 1.20027 1.38375 1.11278 1.20867 0.88815 0.85806 0.87918 1.93955 1.49619 1.63311 1.49694 1.23505 0.89231 0.93126 0.95444 0.90095 0.87635 0.90895 0.80539 0.79875 0.84981 0.87994 0.89347 0.88510 0.88472 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 165. 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 0.05 0.29 9.37 59.85 0.56 0.85 16 2 N -0.57 -3.91 3.09 -175.74 -0.54 -4.46 16 3 C 0.47 3.54 7.00 -10.99 -0.08 3.47 16 4 O -0.46 -5.32 11.95 5.55 0.07 -5.26 16 5 C 0.36 1.88 4.02 36.01 0.14 2.02 16 6 F -0.01 -0.08 16.66 2.25 0.04 -0.04 16 7 F -0.08 -1.06 13.71 2.25 0.03 -1.03 16 8 F -0.20 -2.68 15.88 2.25 0.04 -2.64 16 9 F -0.20 -2.94 13.71 2.25 0.03 -2.91 16 10 F -0.29 -3.89 15.87 2.25 0.04 -3.85 16 11 C 0.10 0.82 4.52 -70.15 -0.32 0.50 16 12 C 0.10 0.98 7.85 -2.98 -0.02 0.96 16 13 N -0.65 -9.20 2.41 -179.78 -0.43 -9.63 16 14 C 0.63 13.26 7.72 -12.48 -0.10 13.16 16 15 O -0.50 -12.53 16.45 -13.00 -0.21 -12.75 16 16 C -0.05 -1.25 6.68 -83.92 -0.56 -1.81 16 17 N -0.49 -9.97 9.34 24.02 0.22 -9.74 16 18 S 0.39 8.01 24.20 -107.50 -2.60 5.41 16 19 N -0.60 -16.13 12.18 28.49 0.35 -15.78 16 20 C 0.38 11.18 8.19 -17.49 -0.14 11.04 16 21 O -0.66 -22.70 17.64 -37.40 -0.66 -23.36 16 22 C 0.11 1.20 7.32 -2.98 -0.02 1.18 16 23 H 0.08 0.54 8.14 -51.93 -0.42 0.12 16 24 H 0.11 0.95 5.46 -51.93 -0.28 0.66 16 25 H 0.07 0.10 6.44 -51.93 -0.33 -0.24 16 26 H 0.18 0.22 7.61 -51.93 -0.40 -0.17 16 27 H 0.18 0.09 6.91 -51.93 -0.36 -0.27 16 28 H 0.13 0.95 7.24 -51.93 -0.38 0.58 16 29 H 0.10 0.80 8.14 -51.93 -0.42 0.38 16 30 H 0.09 0.79 7.23 -51.93 -0.38 0.41 16 31 H 0.10 1.16 7.33 -51.93 -0.38 0.77 16 32 H 0.10 0.95 8.14 -51.92 -0.42 0.53 16 LS Contribution 308.40 15.07 4.65 4.65 Total: -1.00 -43.95 308.40 -3.30 -47.25 By element: Atomic # 1 Polarization: 6.55 SS G_CDS: -3.77 Total: 2.78 kcal Atomic # 6 Polarization: 31.90 SS G_CDS: -0.53 Total: 31.37 kcal Atomic # 7 Polarization: -39.21 SS G_CDS: -0.40 Total: -39.62 kcal Atomic # 8 Polarization: -40.56 SS G_CDS: -0.81 Total: -41.37 kcal Atomic # 9 Polarization: -10.64 SS G_CDS: 0.17 Total: -10.47 kcal Atomic # 16 Polarization: 8.01 SS G_CDS: -2.60 Total: 5.41 kcal Total LS contribution 4.65 Total: 4.65 kcal Total: -43.95 -3.30 -47.25 kcal The number of atoms in the molecule is 32 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. REAL300033159797.mol2 33 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 383.034 kcal (2) G-P(sol) polarization free energy of solvation -43.951 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 339.083 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.301 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.251 kcal (6) G-S(sol) free energy of system = (1) + (5) 335.782 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.37 seconds