Wall clock time and date at job start Mon Jan 13 2020 21:04:46 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 1.21521 * 1 3 3 N 1.34777 * 119.99644 * 2 1 4 4 C 1.46495 * 120.00382 * 0.02562 * 3 2 1 5 5 C 1.50703 * 109.47259 * 274.99923 * 4 3 2 6 6 N 1.32513 * 126.59687 * 314.68870 * 5 4 3 7 7 N 1.28940 * 107.58648 * 179.87022 * 6 5 4 8 8 N 1.28752 * 109.01386 * 0.39597 * 7 6 5 9 9 N 1.28936 * 109.01007 * 359.75013 * 8 7 6 10 10 C 1.50703 * 109.47662 * 154.99774 * 4 3 2 11 11 C 1.38234 * 120.00257 * 220.00326 * 10 4 3 12 12 C 1.38238 * 119.99675 * 180.27927 * 11 10 4 13 13 C 1.38228 * 120.00120 * 359.47825 * 12 11 10 14 14 C 1.38234 * 120.00000 * 0.52176 * 13 12 11 15 15 C 1.38234 * 119.99503 * 40.01926 * 10 4 3 16 16 C 1.48086 * 120.00067 * 180.02562 * 2 1 3 17 17 C 1.39513 * 119.96809 * 179.72282 * 16 2 1 18 18 C 1.37983 * 119.91462 * 179.76312 * 17 16 2 19 19 C 1.39055 * 119.90134 * 0.51052 * 18 17 16 20 Xx 1.57077 * 132.76747 * 179.73751 * 19 18 17 21 20 O 1.42001 * 126.47942 * 0.02562 * 20 19 18 22 21 O 1.42090 * 107.04890 * 180.02562 * 20 19 18 23 22 C 1.42646 * 108.79714 * 0.02562 * 22 20 19 24 23 C 1.39471 * 120.34812 * 359.74269 * 19 18 17 25 24 C 1.37858 * 119.80295 * 0.02562 * 24 19 18 26 25 H 0.96999 * 120.00099 * 180.02562 * 3 2 1 27 26 H 1.09004 * 109.47255 * 34.99548 * 4 3 2 28 27 H 1.08002 * 119.99744 * 359.97438 * 11 10 4 29 28 H 1.08004 * 119.99577 * 179.72816 * 12 11 10 30 29 H 1.07999 * 119.99930 * 180.23492 * 13 12 11 31 30 H 1.08001 * 120.00310 * 179.72161 * 14 13 12 32 31 H 1.07997 * 120.00460 * 0.02562 * 15 10 4 33 32 H 1.07999 * 120.03865 * 0.02562 * 17 16 2 34 33 H 1.08000 * 120.04785 * 180.22709 * 18 17 16 35 34 H 0.96696 * 114.00154 * 179.97438 * 21 20 19 36 35 H 1.09008 * 109.50030 * 240.01183 * 23 22 20 37 36 H 1.08997 * 109.50633 * 119.98791 * 23 22 20 38 37 H 1.08003 * 120.01842 * 179.97438 * 25 24 19 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 1.2152 0.0000 0.0000 3 7 1.8890 1.1672 0.0000 4 6 1.1566 2.4359 0.0006 5 6 0.7976 2.8094 -1.4146 6 7 1.5957 2.7603 -2.4713 7 7 0.9151 3.1565 -3.4923 8 7 -0.2765 3.4592 -3.1103 9 7 -0.3751 3.2555 -1.8409 10 6 2.0207 3.5148 0.6010 11 6 1.4634 4.4570 1.4450 12 6 2.2550 5.4500 1.9911 13 6 3.6059 5.4943 1.7018 14 6 4.1633 4.5521 0.8577 15 6 3.3707 3.5623 0.3073 16 6 1.9557 -1.2825 -0.0006 17 6 3.3508 -1.2817 -0.0064 18 6 4.0396 -2.4772 -0.0020 19 6 3.3412 -3.6797 -0.0025 20 8 5.1420 -5.6527 -0.0040 21 8 2.6264 -5.9784 -0.0043 22 6 1.4883 -5.1185 -0.0042 23 6 1.9465 -3.6845 -0.0020 24 6 1.2572 -2.4906 -0.0016 25 1 2.8590 1.1673 -0.0004 26 1 0.2460 2.3296 0.5903 27 1 0.4085 4.4202 1.6739 28 1 1.8187 6.1888 2.6471 29 1 4.2251 6.2679 2.1315 30 1 5.2179 4.5894 0.6280 31 1 3.8060 2.8265 -0.3526 32 1 3.8909 -0.3464 -0.0101 33 1 5.1196 -2.4791 -0.0028 34 1 5.2196 -6.6166 -0.0044 35 1 0.8881 -5.3093 0.8856 36 1 0.8886 -5.3085 -0.8943 37 1 0.1771 -2.4903 -0.0016 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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) 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 REAL300019996799.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 21:04:46 Heat of formation + Delta-G solvation = 160.367696 kcal Electronic energy + Delta-G solvation = -27754.244652 eV Core-core repulsion = 23539.470330 eV Total energy + Delta-G solvation = -4214.774322 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 323.116 amu Computer time = 2.38 seconds Orbital eigenvalues (eV) -43.31705 -41.90256 -40.55346 -39.73412 -36.79642 -36.58293 -33.48628 -32.90720 -32.84054 -31.95767 -31.74175 -31.68192 -31.28010 -27.65565 -26.93220 -24.91200 -23.69963 -23.40044 -22.99536 -22.77058 -21.64419 -21.09698 -19.51950 -17.96102 -17.52562 -16.91475 -16.81698 -16.56412 -16.36982 -16.21550 -16.04907 -15.85754 -15.66835 -15.37720 -15.16963 -14.92601 -14.69071 -14.40534 -14.32281 -14.22447 -13.96118 -13.79454 -13.37647 -12.92978 -12.42018 -12.11742 -11.89824 -11.66517 -11.41897 -11.35009 -10.96330 -10.79390 -10.67361 -10.64753 -10.45621 -10.10098 -10.00459 -9.80321 -9.63654 -9.39472 -6.73540 -3.00799 -1.11004 -0.54606 0.35538 0.51577 1.18708 1.64096 2.13940 2.18409 2.22327 2.63134 2.72055 2.86897 3.09306 3.14301 3.37406 3.69196 3.74437 3.79216 3.90811 4.08593 4.09857 4.13189 4.16160 4.26586 4.31290 4.32042 4.35613 4.57519 4.64105 4.72377 4.77433 4.86575 4.95665 5.02976 5.14650 5.32493 5.55514 5.61916 5.65150 5.68631 5.88397 6.11144 6.25773 6.31312 6.92128 7.16845 9.04747 Molecular weight = 323.12amu Principal moments of inertia in cm(-1) A = 0.013877 B = 0.003581 C = 0.003173 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2017.177413 B = 7818.180986 C = 8821.997125 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.554 6.554 2 C 0.560 3.440 3 N -0.690 5.690 4 C 0.310 3.690 5 C 0.060 3.940 6 N -0.377 5.377 7 N -0.221 5.221 8 N -0.223 5.223 9 N -0.401 5.401 10 C -0.100 4.100 11 C -0.119 4.119 12 C -0.123 4.123 13 C -0.118 4.118 14 C -0.121 4.121 15 C -0.111 4.111 16 C -0.119 4.119 17 C -0.004 4.004 18 C -0.113 4.113 19 C 0.300 3.700 20 O -0.982 6.982 21 O -0.398 6.398 22 C 0.084 3.916 23 C -0.116 4.116 24 C 0.018 3.982 25 H 0.415 0.585 26 H 0.096 0.904 27 H 0.123 0.877 28 H 0.147 0.853 29 H 0.152 0.848 30 H 0.150 0.850 31 H 0.128 0.872 32 H 0.200 0.800 33 H 0.190 0.810 34 H 0.282 0.718 35 H 0.241 0.759 36 H 0.232 0.768 37 H 0.205 0.795 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.506 -1.961 14.496 14.841 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 -0.433 6.433 2 C 0.347 3.653 3 N -0.343 5.343 4 C 0.201 3.799 5 C -0.224 4.224 6 N -0.242 5.242 7 N -0.213 5.213 8 N -0.215 5.215 9 N -0.266 5.266 10 C -0.102 4.102 11 C -0.138 4.138 12 C -0.140 4.140 13 C -0.136 4.136 14 C -0.139 4.139 15 C -0.130 4.130 16 C -0.122 4.122 17 C -0.022 4.022 18 C -0.130 4.130 19 C 0.286 3.714 20 O -0.797 6.797 21 O -0.340 6.340 22 C 0.002 3.998 23 C -0.117 4.117 24 C 0.000 4.000 25 H 0.254 0.746 26 H 0.114 0.886 27 H 0.141 0.859 28 H 0.165 0.835 29 H 0.170 0.830 30 H 0.167 0.833 31 H 0.146 0.854 32 H 0.217 0.783 33 H 0.207 0.793 34 H 0.111 0.889 35 H 0.254 0.746 36 H 0.245 0.755 37 H 0.222 0.778 Dipole moment (debyes) X Y Z Total from point charges 1.654 -1.122 13.432 13.580 hybrid contribution 1.022 -1.478 0.125 1.801 sum 2.676 -2.600 13.557 14.061 Atomic orbital electron populations 1.90847 1.14631 1.87561 1.50251 1.18271 0.86988 0.83883 0.76188 1.45707 1.10966 1.04213 1.73395 1.17264 0.94435 0.81757 0.86406 1.26268 0.89532 1.08188 0.98411 1.74604 1.30387 1.22389 0.96775 1.77870 1.00614 1.18787 1.24028 1.77911 1.15458 1.22936 1.05156 1.74723 1.25086 1.21299 1.05464 1.19675 0.94631 0.97422 0.98481 1.21185 1.00479 0.95133 0.97012 1.21417 0.94403 0.97997 1.00222 1.21571 0.95252 0.99050 0.97733 1.21458 1.01051 0.94403 0.97003 1.21086 0.92762 1.00135 0.98971 1.20210 0.94247 0.93634 1.04095 1.21737 0.91701 0.96062 0.92729 1.21826 1.05973 0.85352 0.99899 1.29861 0.82211 0.54288 1.04992 1.93433 1.68893 1.17509 1.99874 1.95346 1.45432 1.64788 1.28411 1.22948 0.93691 0.82824 1.00382 1.22217 0.86463 1.00113 1.02891 1.21068 1.02740 0.84983 0.91210 0.74573 0.88588 0.85934 0.83517 0.83044 0.83270 0.85420 0.78304 0.79251 0.88933 0.74633 0.75518 0.77802 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -0.55 -19.39 16.00 -3.78 -0.06 -19.45 16 2 C 0.56 14.76 7.74 86.86 0.67 15.43 16 3 N -0.69 -18.62 4.96 -452.34 -2.24 -20.86 16 4 C 0.31 11.14 2.71 43.50 0.12 11.26 16 5 C 0.06 2.96 7.16 138.33 0.99 3.95 16 6 N -0.38 -20.06 12.45 -50.84 -0.63 -20.69 16 7 N -0.22 -13.25 13.46 37.02 0.50 -12.76 16 8 N -0.22 -13.71 13.46 37.02 0.50 -13.21 16 9 N -0.40 -23.15 12.45 -50.84 -0.63 -23.78 16 10 C -0.10 -3.06 4.94 -19.87 -0.10 -3.16 16 11 C -0.12 -3.32 9.67 22.27 0.22 -3.11 16 12 C -0.12 -2.68 10.05 22.27 0.22 -2.45 16 13 C -0.12 -2.28 10.05 22.27 0.22 -2.06 16 14 C -0.12 -2.53 10.05 22.27 0.22 -2.30 16 15 C -0.11 -2.87 9.05 22.27 0.20 -2.67 16 16 C -0.12 -1.90 5.88 -20.04 -0.12 -2.02 16 17 C 0.00 -0.05 9.53 22.52 0.21 0.17 16 18 C -0.11 -1.69 10.08 22.41 0.23 -1.47 16 19 C 0.30 6.28 10.27 22.76 0.23 6.51 16 20 O -0.98 -52.46 18.54 -128.57 -2.38 -54.84 16 21 O -0.40 -11.28 15.05 -128.57 -1.94 -13.22 16 22 C 0.08 0.74 7.74 71.19 0.55 1.30 16 23 C -0.12 -1.37 6.30 -19.71 -0.12 -1.49 16 24 C 0.02 0.21 9.58 22.50 0.22 0.42 16 25 H 0.41 8.08 4.89 -92.71 -0.45 7.63 16 26 H 0.10 3.65 7.44 -2.39 -0.02 3.63 16 27 H 0.12 3.33 8.04 -2.91 -0.02 3.31 16 28 H 0.15 2.38 8.06 -2.91 -0.02 2.35 16 29 H 0.15 1.93 8.06 -2.91 -0.02 1.91 16 30 H 0.15 2.22 8.06 -2.91 -0.02 2.20 16 31 H 0.13 3.03 6.92 -2.91 -0.02 3.01 16 32 H 0.20 1.12 6.39 -2.91 -0.02 1.10 16 33 H 0.19 2.61 8.06 -2.91 -0.02 2.59 16 34 H 0.28 14.72 9.30 -74.06 -0.69 14.03 16 35 H 0.24 -0.23 8.14 -2.38 -0.02 -0.25 16 36 H 0.23 0.14 8.14 -2.39 -0.02 0.12 16 37 H 0.21 1.61 7.64 -2.91 -0.02 1.59 16 Total: -1.00 -112.99 336.28 -4.30 -117.29 By element: Atomic # 1 Polarization: 44.58 SS G_CDS: -1.38 Total: 43.21 kcal Atomic # 6 Polarization: 14.34 SS G_CDS: 3.97 Total: 18.31 kcal Atomic # 7 Polarization: -88.78 SS G_CDS: -2.51 Total: -91.30 kcal Atomic # 8 Polarization: -83.13 SS G_CDS: -4.38 Total: -87.51 kcal Total: -112.99 -4.30 -117.29 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. REAL300019996799.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 277.660 kcal (2) G-P(sol) polarization free energy of solvation -112.992 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 164.668 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.301 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -117.292 kcal (6) G-S(sol) free energy of system = (1) + (5) 160.368 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.38 seconds