Wall clock time and date at job start Wed Jan 15 2020 13:48:03 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 O 2 2 C 1.21283 * 1 3 3 C 1.50700 * 119.99803 * 2 1 4 Xx 1.80997 * 109.47151 * 359.97438 * 3 2 1 5 4 F 4.17178 * 69.38129 * 0.02562 * 2 1 3 6 5 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 7 6 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 8 7 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 9 8 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.47861 * 126.94661 * 180.31185 * 10 2 1 12 11 C 1.56017 * 105.10382 * 182.00542 * 11 10 2 13 12 H 1.09001 * 116.24682 * 158.83944 * 12 11 10 14 13 C 1.57082 * 99.60600 * 32.80837 * 12 11 10 15 14 C 1.49293 * 126.94099 * 0.02562 * 10 2 1 16 15 H 1.08997 * 116.69402 * 16.45510 * 15 10 2 17 16 C 1.56019 * 104.37322 * 246.66757 * 15 10 2 18 17 N 1.49284 * 104.09378 * 287.92050 * 12 11 10 19 18 C 1.34781 * 127.71401 * 246.71016 * 18 12 11 20 19 O 1.21589 * 119.99876 * 0.74802 * 19 18 12 21 20 C 1.47509 * 120.00241 * 180.74929 * 19 18 12 22 21 N 1.31173 * 122.57882 * 0.29462 * 21 19 18 23 22 S 1.56199 * 108.93842 * 179.97438 * 22 21 19 24 23 N 1.69342 * 97.39647 * 359.97438 * 23 22 21 25 24 C 1.30924 * 106.29803 * 359.75045 * 24 23 22 26 25 O 1.35794 * 123.73760 * 179.97438 * 25 24 23 27 26 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 28 27 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 29 28 H 1.08997 * 110.31898 * 300.91243 * 11 10 2 30 29 H 1.09003 * 110.31478 * 63.10257 * 11 10 2 31 30 H 1.09002 * 112.36638 * 64.27876 * 14 12 11 32 31 H 1.09003 * 112.36293 * 191.71309 * 14 12 11 33 32 H 1.08997 * 110.31512 * 47.79069 * 17 15 10 34 33 H 1.08999 * 110.31582 * 169.98244 * 17 15 10 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 9 -0.2562 3.9046 0.0017 5 9 1.6549 3.4209 1.1379 6 9 -0.0747 1.9407 -1.1394 7 9 1.6557 3.4205 -1.1390 8 9 -0.0757 1.9413 1.1376 9 7 1.8868 -1.1671 0.0057 10 6 3.3546 -1.3458 0.0130 11 6 3.5764 -2.8894 -0.0354 12 1 4.5505 -3.2255 -0.3907 13 6 2.3328 -3.3060 -0.8998 14 6 1.3022 -2.5408 0.0118 15 1 0.2512 -2.6269 -0.2640 16 6 1.7008 -3.1251 1.4025 17 7 3.1748 -3.3571 1.3242 18 6 3.9630 -3.8900 2.2790 19 8 5.1550 -4.0226 2.0792 20 6 3.3794 -4.3123 3.5662 21 7 2.1003 -4.1978 3.8333 22 16 1.8328 -4.7385 5.2741 23 7 3.4281 -5.1691 5.6450 24 6 4.1439 -4.8703 4.5902 25 8 5.4842 -5.0722 4.5065 26 1 2.5930 1.3630 0.8901 27 1 2.5930 1.3630 -0.8899 28 1 3.7979 -0.8722 -0.8629 29 1 3.7818 -0.9305 0.9258 30 1 2.3765 -2.9020 -1.9112 31 1 2.1677 -4.3835 -0.8967 32 1 1.4802 -2.4069 2.1921 33 1 1.1744 -4.0621 1.5842 RHF calculation, no. of doubly occupied orbitals= 65 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=WATER REAL300032247265.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 13:48:03 Heat of formation + Delta-G solvation = 303.472291 kcal Electronic energy + Delta-G solvation = -33461.231859 eV Core-core repulsion = 27660.134781 eV Total energy + Delta-G solvation = -5801.097078 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 361.053 amu Computer time = 8.00 seconds Orbital eigenvalues (eV) -43.91903 -42.31415 -41.14966 -40.52967 -40.16167 -40.06304 -39.59057 -39.51838 -39.07902 -38.34885 -35.68786 -35.06224 -32.43335 -31.18731 -29.77775 -29.16908 -26.90592 -25.13143 -23.36042 -22.57048 -22.03176 -21.47627 -20.33892 -19.04247 -18.78406 -18.61809 -18.05061 -17.86889 -17.06593 -16.69942 -16.24635 -15.91185 -15.30541 -15.00253 -14.89680 -14.54055 -14.31441 -13.88489 -13.78355 -13.57008 -13.56509 -13.51364 -13.25064 -12.77176 -12.67868 -12.55352 -12.44096 -12.08128 -11.71127 -11.61718 -11.23761 -10.95063 -10.49276 -10.41924 -10.29556 -10.23080 -10.07613 -9.90307 -9.77954 -9.69536 -9.49035 -9.23355 -8.93659 -8.38203 -8.21939 -5.36909 -2.51292 -2.26491 -1.63377 -1.42669 -0.66755 -0.63799 0.24072 0.82301 0.93606 1.55231 1.58806 1.92359 2.11475 3.02262 3.16009 3.19520 3.22388 3.33637 3.41255 3.72330 3.81280 3.92959 3.99700 4.22483 4.37524 4.49079 4.51522 4.68167 4.73505 4.81961 5.03661 5.26707 5.63316 6.01222 6.14767 7.25176 Molecular weight = 361.05amu Principal moments of inertia in cm(-1) A = 0.015109 B = 0.003100 C = 0.002926 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1852.754995 B = 9029.050134 C = 9568.684965 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.485 6.485 2 C 0.501 3.499 3 C 0.406 3.594 4 F -0.323 7.323 5 F -0.652 7.652 6 F -0.504 7.504 7 F -0.662 7.662 8 F -0.519 7.519 9 N -0.631 5.631 10 C 0.055 3.945 11 C 0.148 3.852 12 H 0.185 0.815 13 C -0.124 4.124 14 C 0.104 3.896 15 H 0.134 0.866 16 C 0.091 3.909 17 N -0.557 5.557 18 C 0.569 3.431 19 O -0.492 6.492 20 C 0.296 3.704 21 N -0.629 5.629 22 S 1.456 4.544 23 N -0.497 5.497 24 C 0.370 3.630 25 O -0.162 6.162 26 H 0.124 0.876 27 H 0.122 0.878 28 H 0.101 0.899 29 H 0.083 0.917 30 H 0.101 0.899 31 H 0.146 0.854 32 H 0.088 0.912 33 H 0.159 0.841 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.304 -64.689 27.808 72.276 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 O -0.354 6.354 2 C 0.286 3.714 3 C 0.355 3.645 4 F -0.323 7.323 5 F -0.650 7.650 6 F -0.503 7.503 7 F -0.660 7.660 8 F -0.515 7.515 9 N -0.373 5.373 10 C -0.068 4.068 11 C 0.047 3.953 12 H 0.202 0.798 13 C -0.162 4.162 14 C 0.003 3.997 15 H 0.152 0.848 16 C -0.031 4.031 17 N -0.292 5.292 18 C 0.349 3.651 19 O -0.365 6.365 20 C 0.110 3.890 21 N -0.466 5.466 22 S 1.466 4.534 23 N -0.378 5.378 24 C 0.144 3.856 25 O -0.044 6.044 26 H 0.142 0.858 27 H 0.140 0.860 28 H 0.119 0.881 29 H 0.101 0.899 30 H 0.120 0.880 31 H 0.164 0.836 32 H 0.106 0.894 33 H 0.176 0.824 Dipole moment (debyes) X Y Z Total from point charges 15.616 -64.889 28.624 72.621 hybrid contribution 0.745 2.289 -1.135 2.661 sum 16.361 -62.601 27.489 70.300 Atomic orbital electron populations 1.90862 1.15180 1.85542 1.43783 1.19981 0.88621 0.84300 0.78487 1.27305 0.71636 0.61865 1.03665 1.99928 1.56929 1.86245 1.89241 1.99898 1.76604 1.92146 1.96334 1.99876 1.95814 1.91180 1.63385 1.99882 1.82579 1.94456 1.89060 1.99865 1.82199 1.94604 1.74793 1.49205 1.08357 1.03263 1.76492 1.23522 0.79389 0.99202 1.04646 1.24405 1.02787 0.88923 0.79162 0.79771 1.24397 0.90193 1.03151 0.98484 1.24432 1.01197 0.77710 0.96335 0.84791 1.23820 0.77360 1.04210 0.97711 1.49922 1.11016 1.53527 1.14744 1.16407 0.85623 0.81595 0.81436 1.91156 1.13351 1.54689 1.77287 1.25222 0.88017 0.78147 0.97638 1.73231 1.18477 1.25786 1.29118 1.83452 0.97748 0.88941 0.83308 1.77625 1.12717 1.22426 1.25062 1.21638 0.92038 0.86049 0.85917 1.94212 1.07368 1.20966 1.81828 0.85792 0.86005 0.88121 0.89891 0.88015 0.83570 0.89354 0.82406 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 174. 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 O -0.49 -34.88 12.83 -3.04 -0.04 -34.92 16 2 C 0.50 28.76 7.22 87.66 0.63 29.39 16 3 C 0.41 29.21 4.75 71.24 0.34 29.55 16 4 F -0.32 -39.45 16.66 44.97 0.75 -38.70 16 5 F -0.65 -73.20 15.87 44.97 0.71 -72.49 16 6 F -0.50 -54.71 13.72 44.97 0.62 -54.09 16 7 F -0.66 -75.48 15.88 44.97 0.71 -74.77 16 8 F -0.52 -55.05 13.70 44.97 0.62 -54.43 16 9 N -0.63 -19.33 2.96 -767.65 -2.27 -21.60 16 10 C 0.05 0.95 6.00 87.16 0.52 1.48 16 11 C 0.15 0.54 5.23 46.93 0.25 0.78 16 12 H 0.19 -0.31 8.09 -2.39 -0.02 -0.33 16 13 C -0.12 -0.48 6.84 33.59 0.23 -0.25 16 14 C 0.10 1.53 5.23 47.06 0.25 1.77 16 15 H 0.13 2.45 8.08 -2.39 -0.02 2.43 16 16 C 0.09 0.16 4.91 86.86 0.43 0.59 16 17 N -0.56 0.12 3.00 -768.05 -2.30 -2.18 16 18 C 0.57 -1.98 7.90 86.69 0.68 -1.30 16 19 O -0.49 -1.80 16.13 13.49 0.22 -1.59 16 20 C 0.30 -4.12 6.64 41.98 0.28 -3.84 16 21 N -0.63 12.58 8.61 -77.88 -0.67 11.91 16 22 S 1.46 -45.34 24.20 -56.49 -1.37 -46.71 16 23 N -0.50 10.74 12.18 -177.22 -2.16 8.59 16 24 C 0.37 -5.30 8.19 85.12 0.70 -4.61 16 25 O -0.16 0.67 17.64 -73.75 -1.30 -0.63 16 26 H 0.12 7.83 7.65 -2.38 -0.02 7.81 16 27 H 0.12 7.91 7.65 -2.39 -0.02 7.89 16 28 H 0.10 1.77 8.14 -2.39 -0.02 1.75 16 29 H 0.08 1.42 8.14 -2.39 -0.02 1.40 16 30 H 0.10 0.79 8.14 -2.39 -0.02 0.77 16 31 H 0.15 -0.74 8.14 -2.39 -0.02 -0.76 16 32 H 0.09 0.52 7.82 -2.39 -0.02 0.50 16 33 H 0.16 -1.56 7.60 -2.39 -0.02 -1.58 16 Total: -1.00 -305.81 315.73 -2.37 -308.18 By element: Atomic # 1 Polarization: 20.08 SS G_CDS: -0.19 Total: 19.89 kcal Atomic # 6 Polarization: 49.25 SS G_CDS: 4.30 Total: 53.56 kcal Atomic # 7 Polarization: 4.11 SS G_CDS: -7.40 Total: -3.30 kcal Atomic # 8 Polarization: -36.01 SS G_CDS: -1.12 Total: -37.13 kcal Atomic # 9 Polarization: -297.90 SS G_CDS: 3.41 Total: -294.49 kcal Atomic # 16 Polarization: -45.34 SS G_CDS: -1.37 Total: -46.71 kcal Total: -305.81 -2.37 -308.18 kcal The number of atoms in the molecule is 33 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. REAL300032247265.mol2 34 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 611.652 kcal (2) G-P(sol) polarization free energy of solvation -305.812 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 305.840 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.368 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -308.180 kcal (6) G-S(sol) free energy of system = (1) + (5) 303.472 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.00 seconds