Wall clock time and date at job start Wed Jan 15 2020 13:50:23 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= 0 * 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 C 2 2 N 1.46906 * 1 3 3 C 1.46897 * 110.99814 * 2 1 4 4 C 1.50694 * 109.47330 * 293.95439 * 3 2 1 5 5 C 1.38211 * 120.00406 * 270.27308 * 4 3 2 6 6 C 1.38248 * 120.00629 * 179.97438 * 5 4 3 7 7 C 1.38220 * 119.99964 * 359.97438 * 6 5 4 8 8 C 1.38256 * 119.99613 * 359.97438 * 7 6 5 9 Xx 1.81004 * 119.99582 * 179.97438 * 8 7 6 10 9 F 7.25788 * 53.94038 * 330.78339 * 2 1 3 11 10 F 1.61000 * 90.00107 * 314.99612 * 9 8 7 12 11 F 1.61000 * 89.99892 * 134.99612 * 9 8 7 13 12 F 1.60997 * 90.00162 * 44.99808 * 9 8 7 14 13 F 1.61002 * 89.99725 * 224.99531 * 9 8 7 15 14 C 1.38215 * 120.00270 * 359.81000 * 8 7 6 16 15 C 1.38306 * 110.99872 * 123.95215 * 2 1 3 17 16 C 1.39489 * 120.97009 * 296.33014 * 16 2 1 18 17 C 1.37786 * 119.22547 * 179.97438 * 17 16 2 19 18 N 1.32196 * 121.26056 * 359.97438 * 18 17 16 20 19 H 0.97009 * 118.91864 * 179.97438 * 19 18 17 21 20 C 1.31594 * 122.15040 * 359.97438 * 19 18 17 22 21 C 1.39684 * 120.60567 * 359.78708 * 21 19 18 23 22 C 1.47063 * 120.65726 * 179.97438 * 22 21 19 24 23 O 1.22349 * 119.99789 * 0.02562 * 23 22 21 25 24 O 1.22349 * 120.00318 * 179.97438 * 23 22 21 26 25 H 1.08992 * 109.47459 * 59.99744 * 1 2 3 27 26 H 1.09004 * 109.47040 * 179.97438 * 1 2 3 28 27 H 1.09000 * 109.47033 * 299.99847 * 1 2 3 29 28 H 1.09009 * 109.47296 * 53.95365 * 3 2 1 30 29 H 1.09002 * 109.47055 * 173.95064 * 3 2 1 31 30 H 1.08004 * 119.99569 * 359.97438 * 5 4 3 32 31 H 1.08000 * 120.00268 * 179.97438 * 6 5 4 33 32 H 1.07994 * 119.99846 * 179.97438 * 7 6 5 34 33 H 1.08000 * 120.00117 * 180.02562 * 15 8 7 35 34 H 1.07993 * 120.38100 * 359.95257 * 17 16 2 36 35 H 1.07993 * 119.36564 * 179.97438 * 18 17 16 37 36 H 1.08002 * 119.69435 * 180.02562 * 21 19 18 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 1.4691 0.0000 0.0000 3 6 1.9954 1.3714 0.0000 4 6 1.6369 2.0471 -1.2984 5 6 2.4910 1.9603 -2.3815 6 6 2.1619 2.5798 -3.5728 7 6 0.9784 3.2855 -3.6809 8 6 0.1235 3.3715 -2.5978 9 9 -2.8031 5.1209 -2.8639 10 9 -0.6433 5.4954 -3.4748 11 9 -2.2088 3.0970 -2.0033 12 9 -1.7084 3.6053 -4.1656 13 9 -1.1437 4.9872 -1.3125 14 6 0.4504 2.7484 -1.4081 15 6 1.9647 -0.7211 1.0711 16 6 1.7266 -0.3124 2.3833 17 6 2.2371 -1.0582 3.4233 18 7 2.9460 -2.1515 3.2002 19 1 3.2894 -2.6507 3.9578 20 6 3.2009 -2.5848 1.9841 21 6 2.7199 -1.8957 0.8682 22 6 3.0046 -2.3786 -0.4914 23 8 3.6684 -3.3935 -0.6536 24 8 2.5769 -1.7660 -1.4602 25 1 -0.3634 0.5138 -0.8899 26 1 -0.3633 -1.0277 -0.0005 27 1 -0.3633 0.5138 0.8900 28 1 1.5611 1.9274 0.8310 29 1 3.0797 1.3444 0.1083 30 1 3.4156 1.4085 -2.2972 31 1 2.8295 2.5123 -4.4191 32 1 0.7215 3.7697 -4.6114 33 1 -0.2176 2.8152 -0.5621 34 1 1.1493 0.5784 2.5817 35 1 2.0545 -0.7436 4.4402 36 1 3.7842 -3.4834 1.8475 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). 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300011261149.mol2 37 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 13:50:23 Heat of formation + Delta-G solvation = 401.293136 kcal Electronic energy + Delta-G solvation = -31753.953452 eV Core-core repulsion = 26331.135711 eV Total energy + Delta-G solvation = -5422.817741 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 336.099 amu Computer time = 28.93 seconds Orbital eigenvalues (eV) -44.36442 -44.22160 -44.17207 -44.07987 -43.51862 -43.14094 -41.38486 -39.63049 -39.00254 -34.84988 -34.52484 -32.99677 -32.65648 -32.44923 -28.60674 -27.01865 -26.25767 -24.01349 -23.77739 -22.22785 -22.08576 -19.73736 -18.63909 -18.20970 -18.18671 -17.19302 -16.95160 -16.91069 -16.20511 -15.97667 -15.60506 -15.34048 -15.25476 -15.21394 -15.16500 -14.98731 -14.95959 -14.82372 -14.69394 -14.18779 -14.14918 -14.13958 -14.04412 -13.99506 -13.88740 -13.67689 -13.60008 -13.58492 -13.35930 -13.13012 -12.89564 -12.65557 -12.27556 -11.91645 -11.44060 -11.38861 -10.78135 -10.74955 -10.63017 -10.24374 -10.06280 -10.02312 -9.34011 -5.24290 -4.78663 -3.12049 -1.14912 -0.66903 -0.65434 -0.50117 1.28699 1.57874 1.83176 2.46707 2.70722 2.92944 3.15693 3.24381 3.30788 3.39399 3.46006 3.54147 3.54918 3.61154 3.80354 3.98193 4.09490 4.22952 4.28163 4.29719 4.31855 4.47366 4.49410 4.50682 4.76679 4.77777 4.89960 4.95277 5.02101 5.08669 5.43090 5.62145 5.98046 8.08520 8.35026 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.024 3.976 2 N -0.520 5.520 3 C 0.101 3.899 4 C -0.018 4.018 5 C -0.063 4.063 6 C -0.040 4.040 7 C -0.112 4.112 8 C 0.323 3.677 9 F -0.219 7.219 10 F -0.160 7.160 11 F -0.160 7.160 12 F -0.163 7.163 13 F -0.159 7.159 14 C -0.105 4.105 15 C 0.239 3.761 16 C -0.180 4.180 17 C 0.178 3.822 18 N -0.428 5.428 19 H 0.470 0.530 20 C 0.177 3.823 21 C -0.172 4.172 22 C 0.502 3.498 23 O -0.735 6.735 24 O -0.663 6.663 25 H 0.070 0.930 26 H 0.059 0.941 27 H 0.079 0.921 28 H 0.109 0.891 29 H 0.120 0.880 30 H 0.180 0.820 31 H 0.213 0.787 32 H 0.181 0.819 33 H 0.188 0.812 34 H 0.210 0.790 35 H 0.268 0.732 36 H 0.208 0.792 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.490 -1.374 22.572 24.525 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 -0.121 4.121 2 N -0.240 5.240 3 C -0.023 4.023 4 C -0.019 4.019 5 C -0.080 4.080 6 C -0.057 4.057 7 C -0.130 4.130 8 C 0.318 3.682 9 F -0.219 7.219 10 F -0.159 7.159 11 F -0.159 7.159 12 F -0.161 7.161 13 F -0.158 7.158 14 C -0.122 4.122 15 C 0.135 3.865 16 C -0.201 4.201 17 C 0.035 3.965 18 N -0.011 5.011 19 H 0.317 0.683 20 C 0.033 3.967 21 C -0.177 4.177 22 C 0.337 3.663 23 O -0.655 6.655 24 O -0.576 6.576 25 H 0.089 0.911 26 H 0.078 0.922 27 H 0.097 0.903 28 H 0.126 0.874 29 H 0.138 0.862 30 H 0.197 0.803 31 H 0.230 0.770 32 H 0.198 0.802 33 H 0.204 0.796 34 H 0.227 0.773 35 H 0.284 0.716 36 H 0.225 0.775 Dipole moment (debyes) X Y Z Total from point charges 9.751 -1.770 21.787 23.935 hybrid contribution -1.721 0.699 -0.114 1.861 sum 8.030 -1.072 21.673 23.137 Atomic orbital electron populations 1.22619 0.83142 1.03111 1.03212 1.58602 1.09710 1.13945 1.41778 1.21432 1.03192 0.84993 0.92707 1.19902 0.88364 0.94882 0.98773 1.22105 1.01203 0.93711 0.91014 1.21942 0.90724 0.92212 1.00845 1.22170 0.90373 1.00723 0.99728 1.27662 0.51343 0.91137 0.98028 2.00000 1.94419 1.97054 1.30455 1.99920 1.76225 1.91402 1.48344 1.99917 1.96145 1.77276 1.42570 1.99921 1.91107 1.98637 1.26480 1.99917 1.98609 1.97831 1.19446 1.21805 0.97447 0.95848 0.97144 1.19839 0.86420 0.89537 0.90664 1.23061 1.02574 1.04481 0.89946 1.23770 0.84937 0.82700 1.05062 1.40653 1.31412 1.19153 1.09927 0.68322 1.23012 0.92651 0.98368 0.82669 1.22965 0.98866 0.96424 0.99405 1.16908 0.79830 0.83149 0.86374 1.90853 1.51447 1.33893 1.89296 1.90854 1.60142 1.63846 1.42715 0.91098 0.92244 0.90284 0.87376 0.86241 0.80284 0.77026 0.80177 0.79556 0.77269 0.71609 0.77508 Number of geometries 1 Number of calculations of the screened coulomb radii 9 The total number of SCF iterations 603. 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 0.02 -0.16 8.87 127.69 1.13 0.97 16 2 N -0.52 2.92 2.80 -722.96 -2.03 0.90 16 3 C 0.10 -1.33 4.71 85.56 0.40 -0.93 16 4 C -0.02 0.16 4.88 -19.87 -0.10 0.06 16 5 C -0.06 0.53 9.70 22.27 0.22 0.75 16 6 C -0.04 0.38 10.05 22.27 0.22 0.61 16 7 C -0.11 0.38 8.62 22.27 0.19 0.58 16 8 C 0.32 0.60 4.82 22.27 0.11 0.70 16 9 F -0.22 -5.93 16.66 44.97 0.75 -5.18 16 10 F -0.16 -2.71 15.31 44.97 0.69 -2.02 16 11 F -0.16 -2.57 15.31 44.97 0.69 -1.88 16 12 F -0.16 -3.00 15.32 44.97 0.69 -2.31 16 13 F -0.16 -2.35 15.31 44.97 0.69 -1.66 16 14 C -0.10 0.54 6.54 22.27 0.15 0.69 16 15 C 0.24 -2.50 4.67 39.13 0.18 -2.32 16 16 C -0.18 4.64 8.79 22.46 0.20 4.84 16 17 C 0.18 -6.09 11.10 84.53 0.94 -5.15 16 18 N -0.43 13.10 4.95 -194.96 -0.96 12.13 16 19 H 0.47 -18.57 8.85 -92.70 -0.82 -19.40 16 20 C 0.18 -2.68 10.72 85.08 0.91 -1.77 16 21 C -0.17 0.23 5.90 -19.91 -0.12 0.11 16 22 C 0.50 10.50 8.00 70.14 0.56 11.06 16 23 O -0.73 -22.51 17.27 17.61 0.30 -22.21 16 24 O -0.66 -18.12 16.06 17.61 0.28 -17.83 16 25 H 0.07 -0.23 6.16 -2.39 -0.01 -0.24 16 26 H 0.06 -0.12 8.12 -2.38 -0.02 -0.14 16 27 H 0.08 -1.26 7.52 -2.39 -0.02 -1.28 16 28 H 0.11 -2.38 7.50 -2.38 -0.02 -2.40 16 29 H 0.12 -1.80 8.00 -2.39 -0.02 -1.82 16 30 H 0.18 -1.70 8.06 -2.91 -0.02 -1.72 16 31 H 0.21 -3.39 8.06 -2.91 -0.02 -3.41 16 32 H 0.18 -0.65 7.40 -2.91 -0.02 -0.67 16 33 H 0.19 -1.49 7.38 -2.91 -0.02 -1.51 16 34 H 0.21 -6.80 7.30 -2.91 -0.02 -6.82 16 35 H 0.27 -12.32 8.06 -2.91 -0.02 -12.35 16 36 H 0.21 -2.86 7.65 -2.91 -0.02 -2.88 16 Total: 0.00 -89.52 326.42 5.03 -84.49 By element: Atomic # 1 Polarization: -53.56 SS G_CDS: -1.07 Total: -54.63 kcal Atomic # 6 Polarization: 5.21 SS G_CDS: 5.00 Total: 10.20 kcal Atomic # 7 Polarization: 16.02 SS G_CDS: -2.99 Total: 13.03 kcal Atomic # 8 Polarization: -40.63 SS G_CDS: 0.59 Total: -40.04 kcal Atomic # 9 Polarization: -16.56 SS G_CDS: 3.50 Total: -13.06 kcal Total: -89.52 5.03 -84.49 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. REAL300011261149.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 485.786 kcal (2) G-P(sol) polarization free energy of solvation -89.522 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 396.264 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 5.030 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -84.493 kcal (6) G-S(sol) free energy of system = (1) + (5) 401.293 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 28.93 seconds