Wall clock time and date at job start Mon Jan 13 2020 18:51:42 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 1.21552 * 1 3 3 N 1.34781 * 120.00408 * 2 1 4 4 C 1.46500 * 119.99483 * 359.97438 * 3 2 1 5 5 C 1.50701 * 109.47249 * 85.00541 * 4 3 2 6 6 N 1.32504 * 126.60590 * 44.67750 * 5 4 3 7 7 N 1.28930 * 107.59831 * 179.87414 * 6 5 4 8 8 N 1.28765 * 109.00547 * 0.40129 * 7 6 5 9 9 N 1.28940 * 109.00742 * 359.74811 * 8 7 6 10 10 C 1.50704 * 109.46510 * 204.99939 * 4 3 2 11 11 C 1.38225 * 119.97065 * 140.00195 * 10 4 3 12 12 C 1.38263 * 120.05852 * 179.97438 * 11 10 4 13 13 C 1.38280 * 120.01147 * 0.02562 * 12 11 10 14 14 Cl 1.73605 * 120.02231 * 179.97438 * 13 12 11 15 15 C 1.38586 * 119.95282 * 359.97438 * 13 12 11 16 16 F 1.35097 * 120.03084 * 179.97438 * 15 13 12 17 17 C 1.38235 * 119.97974 * 319.97969 * 10 4 3 18 18 C 1.47858 * 119.99555 * 179.97438 * 2 1 3 19 19 C 1.39684 * 120.12479 * 180.02562 * 18 2 1 20 20 C 1.38110 * 120.23089 * 180.02562 * 19 18 2 21 21 C 1.38094 * 120.26956 * 359.97438 * 20 19 18 22 22 C 1.50567 * 132.24853 * 179.97438 * 21 20 19 23 23 O 1.42645 * 109.37222 * 180.02562 * 22 21 20 24 Xx 1.42096 * 108.82428 * 359.97438 * 23 22 21 25 24 O 1.41997 * 126.47118 * 180.02562 * 24 23 22 26 25 C 1.39644 * 119.89357 * 0.02562 * 21 20 19 27 26 C 1.38807 * 120.25511 * 359.74316 * 26 21 20 28 27 H 0.96996 * 120.00087 * 179.97438 * 3 2 1 29 28 H 1.08991 * 109.47215 * 324.99685 * 4 3 2 30 29 H 1.07997 * 119.97066 * 359.70364 * 11 10 4 31 30 H 1.08003 * 119.98917 * 179.97438 * 12 11 10 32 31 H 1.08000 * 120.00221 * 359.97438 * 17 10 4 33 32 H 1.07998 * 119.88475 * 0.02562 * 19 18 2 34 33 H 1.08004 * 119.86202 * 179.97438 * 20 19 18 35 34 H 1.09007 * 109.49915 * 299.98572 * 22 21 20 36 35 H 1.08998 * 109.50264 * 60.05409 * 22 21 20 37 36 H 0.96701 * 114.00233 * 359.97438 * 25 24 23 38 37 H 1.08001 * 120.19681 * 180.26267 * 27 26 21 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 1.2155 0.0000 0.0000 3 7 1.8895 1.1672 0.0000 4 6 1.1570 2.4359 -0.0006 5 6 0.7981 2.8094 1.4146 6 7 1.5926 2.7493 2.4734 7 7 0.9152 3.1551 3.4926 8 7 -0.2764 3.4584 3.1103 9 7 -0.3745 3.2556 1.8408 10 6 2.0214 3.5146 -0.6010 11 6 1.4636 4.4565 -1.4449 12 6 2.2548 5.4473 -1.9963 13 6 3.6055 5.4964 -1.7043 14 17 4.5994 6.7398 -2.3970 15 6 4.1652 4.5522 -0.8582 16 9 5.4848 4.5983 -0.5722 17 6 3.3713 3.5616 -0.3070 18 6 1.9547 -1.2805 0.0006 19 6 3.3515 -1.2837 0.0011 20 6 4.0442 -2.4785 0.0011 21 6 3.3615 -3.6789 0.0011 22 6 3.8299 -5.1099 0.0006 23 8 2.6981 -5.9782 0.0003 24 8 0.1800 -5.6723 0.0016 25 6 1.9651 -3.6854 0.0006 26 6 1.2602 -2.4896 0.0054 27 1 2.8595 1.1671 0.0004 28 1 0.2466 2.3295 -0.5903 29 1 0.4097 4.4160 -1.6772 30 1 1.8179 6.1825 -2.6559 31 1 3.8061 2.8257 0.3531 32 1 3.8918 -0.3485 0.0015 33 1 5.1242 -2.4740 0.0011 34 1 4.4308 -5.2958 -0.8897 35 1 4.4308 -5.2964 0.8906 36 1 0.1100 -6.6367 0.0009 37 1 0.1802 -2.4957 0.0093 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 No. of singly occupied orbitals= 1 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). Cl: (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=WATER REAL300019764244.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 18:51:42 Heat of formation + Delta-G solvation = 110.049036 kcal Electronic energy + Delta-G solvation = -32315.163843 eV Core-core repulsion = 27268.953771 eV Total energy + Delta-G solvation = -5046.210071 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 375.067 amu Computer time = 3.25 seconds Orbital eigenvalues (eV) -50.02573 -43.36505 -41.95907 -40.71128 -39.92802 -37.79284 -36.70979 -36.56245 -33.53782 -32.89849 -32.83681 -31.89400 -31.85104 -31.71163 -31.28621 -28.26136 -26.90972 -24.47127 -23.98128 -23.74717 -23.45571 -22.88752 -21.83598 -21.29544 -19.68317 -18.47141 -17.98068 -17.59693 -17.48687 -17.27872 -16.98262 -16.76054 -16.59593 -16.31334 -16.12681 -15.75293 -15.58242 -15.44341 -15.07622 -15.02579 -14.55399 -14.47708 -14.37696 -14.31581 -14.17665 -14.02556 -13.85766 -13.24461 -13.14168 -12.70535 -12.56723 -12.33436 -11.99324 -11.65351 -11.45154 -11.39732 -10.94506 -10.83101 -10.71217 -10.67874 -10.55125 -10.13201 -10.06814 -9.98114 -9.71674 -9.44065 -6.66962 -3.00345 -1.04866 -0.65045 -0.25761 -0.00488 0.90216 1.19660 1.52137 2.06857 2.10988 2.15944 2.33795 2.57806 2.68362 2.93036 3.11657 3.15067 3.32074 3.43330 3.54791 3.63395 3.71681 3.96357 4.01598 4.15171 4.18008 4.20338 4.25792 4.31981 4.40005 4.43671 4.59682 4.65432 4.82577 4.86221 4.92619 4.97595 4.98421 5.15536 5.38877 5.53579 5.61170 5.84577 6.15862 6.27463 6.84853 7.20282 9.00984 Molecular weight = 375.07amu Principal moments of inertia in cm(-1) A = 0.009705 B = 0.002704 C = 0.002326 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2884.315562 B =10353.004770 C =12032.396917 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.565 6.565 2 C 0.555 3.445 3 N -0.681 5.681 4 C 0.309 3.691 5 C 0.052 3.948 6 N -0.371 5.371 7 N -0.218 5.218 8 N -0.223 5.223 9 N -0.398 5.398 10 C -0.057 4.057 11 C -0.099 4.099 12 C -0.071 4.071 13 C -0.077 4.077 14 Cl -0.046 7.046 15 C 0.105 3.895 16 F -0.127 7.127 17 C -0.121 4.121 18 C -0.075 4.075 19 C -0.050 4.050 20 C -0.007 4.007 21 C -0.077 4.077 22 C 0.080 3.920 23 O -0.410 6.410 24 O -1.009 7.009 25 C 0.275 3.725 26 C -0.093 4.093 27 H 0.420 0.580 28 H 0.106 0.894 29 H 0.154 0.846 30 H 0.173 0.827 31 H 0.159 0.841 32 H 0.207 0.793 33 H 0.263 0.737 34 H 0.251 0.749 35 H 0.247 0.753 36 H 0.277 0.723 37 H 0.141 0.859 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 26.018 0.519 -15.431 30.255 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 -0.444 6.444 2 C 0.342 3.658 3 N -0.334 5.334 4 C 0.201 3.799 5 C -0.232 4.232 6 N -0.236 5.236 7 N -0.210 5.210 8 N -0.215 5.215 9 N -0.262 5.262 10 C -0.059 4.059 11 C -0.118 4.118 12 C -0.090 4.090 13 C -0.104 4.104 14 Cl -0.017 7.017 15 C 0.085 3.915 16 F -0.106 7.106 17 C -0.140 4.140 18 C -0.078 4.078 19 C -0.067 4.067 20 C -0.023 4.023 21 C -0.079 4.079 22 C -0.001 4.001 23 O -0.352 6.352 24 O -0.826 6.826 25 C 0.264 3.736 26 C -0.112 4.112 27 H 0.261 0.739 28 H 0.124 0.876 29 H 0.172 0.828 30 H 0.191 0.809 31 H 0.176 0.824 32 H 0.224 0.776 33 H 0.278 0.722 34 H 0.264 0.736 35 H 0.260 0.740 36 H 0.105 0.895 37 H 0.158 0.842 Dipole moment (debyes) X Y Z Total from point charges 24.747 1.483 -14.419 28.679 hybrid contribution -1.314 -1.436 -0.102 1.949 sum 23.433 0.048 -14.521 27.568 Atomic orbital electron populations 1.90901 1.15698 1.87640 1.50120 1.18317 0.86912 0.84329 0.76254 1.45490 1.10973 1.03385 1.73600 1.17289 0.94636 0.81231 0.86794 1.26218 0.89906 1.08739 0.98307 1.74570 1.30445 1.21998 0.96590 1.77880 1.00641 1.18432 1.24027 1.77951 1.15373 1.23025 1.05116 1.74739 1.24848 1.21160 1.05487 1.19514 0.93078 0.96768 0.96553 1.21283 1.01640 0.93303 0.95554 1.21181 0.89891 0.98581 0.99325 1.21175 0.93835 0.94090 1.01339 1.98386 1.69188 1.51219 1.82891 1.17271 0.78673 0.96801 0.98763 1.91533 1.31015 1.95963 1.92063 1.20916 0.92979 0.99628 1.00499 1.19668 0.94995 0.87680 1.05463 1.22447 0.89690 1.03374 0.91222 1.21790 1.04008 0.83446 0.93056 1.23229 0.83866 1.02026 0.98745 1.23225 0.93630 0.82466 1.00822 1.95405 1.46512 1.64782 1.28459 1.93496 1.72330 1.16850 1.99886 1.29306 0.81633 0.52508 1.10181 1.21474 1.04532 0.87463 0.97740 0.73889 0.87642 0.82838 0.80929 0.82393 0.77631 0.72171 0.73573 0.73997 0.89456 0.84159 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 30. 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 -0.57 -23.87 16.01 -3.88 -0.06 -23.94 16 2 C 0.56 16.38 7.73 86.79 0.67 17.05 16 3 N -0.68 -17.17 4.96 -452.56 -2.25 -19.42 16 4 C 0.31 10.37 2.71 43.50 0.12 10.49 16 5 C 0.05 2.49 7.16 138.33 0.99 3.48 16 6 N -0.37 -19.06 12.45 -50.85 -0.63 -19.69 16 7 N -0.22 -12.87 13.46 37.02 0.50 -12.37 16 8 N -0.22 -13.67 13.46 37.02 0.50 -13.17 16 9 N -0.40 -22.73 12.45 -50.85 -0.63 -23.36 16 10 C -0.06 -1.50 4.94 -19.87 -0.10 -1.60 16 11 C -0.10 -2.23 9.67 22.27 0.22 -2.02 16 12 C -0.07 -1.34 9.83 22.29 0.22 -1.12 16 13 C -0.08 -1.58 6.33 22.36 0.14 -1.44 16 14 Cl -0.05 -0.86 28.62 -2.72 -0.08 -0.94 16 15 C 0.11 2.31 7.28 22.39 0.16 2.48 16 16 F -0.13 -2.80 16.84 44.97 0.76 -2.04 16 17 C -0.12 -2.74 9.03 22.31 0.20 -2.54 16 18 C -0.07 -1.43 5.87 -20.09 -0.12 -1.55 16 19 C -0.05 -0.19 9.54 22.59 0.22 0.03 16 20 C -0.01 0.03 10.02 22.21 0.22 0.25 16 21 C -0.08 -0.45 6.31 -19.60 -0.12 -0.57 16 22 C 0.08 0.26 7.74 71.19 0.55 0.81 16 23 O -0.41 -11.46 15.05 -128.57 -1.93 -13.40 16 24 O -1.01 -61.63 18.54 -128.57 -2.38 -64.02 16 25 C 0.28 6.70 10.26 22.75 0.23 6.94 16 26 C -0.09 -2.49 9.64 22.70 0.22 -2.27 16 27 H 0.42 6.33 4.90 -92.71 -0.45 5.88 16 28 H 0.11 3.78 7.44 -2.39 -0.02 3.76 16 29 H 0.15 3.15 8.03 -2.91 -0.02 3.13 16 30 H 0.17 2.24 8.06 -2.91 -0.02 2.21 16 31 H 0.16 3.05 6.92 -2.91 -0.02 3.03 16 32 H 0.21 -0.81 6.39 -2.91 -0.02 -0.83 16 33 H 0.26 -4.84 8.06 -2.91 -0.02 -4.87 16 34 H 0.25 -2.10 8.14 -2.38 -0.02 -2.12 16 35 H 0.25 -1.79 8.14 -2.39 -0.02 -1.81 16 36 H 0.28 16.25 9.30 -74.06 -0.69 15.57 16 37 H 0.14 5.07 7.65 -2.91 -0.02 5.05 16 Total: -1.00 -131.20 358.92 -3.73 -134.92 By element: Atomic # 1 Polarization: 30.34 SS G_CDS: -1.33 Total: 29.01 kcal Atomic # 6 Polarization: 24.60 SS G_CDS: 3.82 Total: 28.42 kcal Atomic # 7 Polarization: -85.51 SS G_CDS: -2.52 Total: -88.02 kcal Atomic # 8 Polarization: -96.97 SS G_CDS: -4.38 Total: -101.35 kcal Atomic # 9 Polarization: -2.80 SS G_CDS: 0.76 Total: -2.04 kcal Atomic # 17 Polarization: -0.86 SS G_CDS: -0.08 Total: -0.94 kcal Total: -131.20 -3.73 -134.92 kcal The number of atoms in the molecule is 37 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. REAL300019764244.mol2 38 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 244.972 kcal (2) G-P(sol) polarization free energy of solvation -131.197 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 113.775 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.726 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -134.923 kcal (6) G-S(sol) free energy of system = (1) + (5) 110.049 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.25 seconds