Wall clock time and date at job start Mon Jan 13 2020 21:04:48 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 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV 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 21:04:48 Heat of formation + Delta-G solvation = 197.672901 kcal Electronic energy + Delta-G solvation = -27752.626977 eV Core-core repulsion = 23539.470330 eV Total energy + Delta-G solvation = -4213.156647 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 = 5.16 seconds Orbital eigenvalues (eV) -41.19080 -40.69171 -39.37937 -38.55727 -35.37159 -35.19395 -32.32535 -32.12187 -31.84738 -30.87542 -30.58056 -30.55645 -29.43785 -26.24175 -25.73046 -23.72891 -22.61753 -22.37563 -21.57971 -20.66000 -20.26435 -19.47404 -18.37287 -16.82359 -16.38082 -15.63289 -15.46519 -15.40604 -15.27499 -15.09916 -14.87865 -14.75685 -14.47741 -14.34903 -14.01381 -13.79295 -13.61146 -13.38877 -13.22703 -13.00015 -12.63589 -12.35880 -11.90660 -11.86623 -11.07814 -10.90467 -10.76197 -10.27965 -10.20669 -10.05804 -9.90610 -9.38282 -9.34203 -9.05862 -8.92615 -8.77488 -8.54046 -8.42793 -8.38263 -7.72764 -5.85937 -2.22814 -0.08201 0.32794 1.44607 1.54572 2.28013 2.89716 3.27497 3.71947 3.74801 3.88661 4.11323 4.14911 4.24001 4.37053 4.50964 4.67619 5.00324 5.01687 5.07550 5.11307 5.18077 5.26461 5.27009 5.28188 5.40640 5.47689 5.53054 5.58521 5.64738 5.69749 5.81591 6.07387 6.16142 6.18977 6.37760 6.56251 6.61342 6.76501 7.10645 7.11966 7.28583 7.54481 7.93737 7.94758 8.15886 8.52580 11.29392 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 -0.513 6.513 2 C 0.559 3.441 3 N -0.698 5.698 4 C 0.303 3.697 5 C 0.043 3.957 6 N -0.375 5.375 7 N -0.196 5.196 8 N -0.194 5.194 9 N -0.371 5.371 10 C -0.074 4.074 11 C -0.101 4.101 12 C -0.121 4.121 13 C -0.124 4.124 14 C -0.121 4.121 15 C -0.101 4.101 16 C -0.101 4.101 17 C -0.049 4.049 18 C -0.124 4.124 19 C 0.274 3.726 20 O -0.573 6.573 21 O -0.443 6.443 22 C 0.089 3.911 23 C -0.082 4.082 24 C -0.039 4.039 25 H 0.397 0.603 26 H 0.107 0.893 27 H 0.126 0.874 28 H 0.121 0.879 29 H 0.118 0.882 30 H 0.121 0.879 31 H 0.122 0.878 32 H 0.167 0.833 33 H 0.174 0.826 34 H 0.352 0.648 35 H 0.075 0.925 36 H 0.077 0.923 37 H 0.177 0.823 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.553 -4.997 12.914 16.276 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 -0.388 6.388 2 C 0.343 3.657 3 N -0.350 5.350 4 C 0.195 3.805 5 C -0.240 4.240 6 N -0.240 5.240 7 N -0.187 5.187 8 N -0.186 5.186 9 N -0.236 5.236 10 C -0.075 4.075 11 C -0.120 4.120 12 C -0.139 4.139 13 C -0.143 4.143 14 C -0.139 4.139 15 C -0.119 4.119 16 C -0.104 4.104 17 C -0.068 4.068 18 C -0.142 4.142 19 C 0.259 3.741 20 O -0.405 6.405 21 O -0.384 6.384 22 C 0.007 3.993 23 C -0.083 4.083 24 C -0.058 4.058 25 H 0.234 0.766 26 H 0.125 0.875 27 H 0.144 0.856 28 H 0.139 0.861 29 H 0.136 0.864 30 H 0.139 0.861 31 H 0.140 0.860 32 H 0.184 0.816 33 H 0.191 0.809 34 H 0.188 0.812 35 H 0.093 0.907 36 H 0.094 0.906 37 H 0.194 0.806 Dipole moment (debyes) X Y Z Total from point charges 7.469 -4.182 11.849 14.618 hybrid contribution 1.081 -1.168 0.526 1.676 sum 8.550 -5.349 12.375 15.964 Atomic orbital electron populations 1.90852 1.12779 1.86902 1.48288 1.17832 0.87312 0.83004 0.77544 1.45827 1.10092 1.05179 1.73886 1.17379 0.93392 0.79322 0.90369 1.25291 0.91218 1.11324 0.96143 1.74669 1.30531 1.22125 0.96702 1.77915 1.00375 1.17756 1.22699 1.77949 1.14931 1.21603 1.04077 1.74782 1.23163 1.19836 1.05840 1.19811 0.94042 0.97157 0.96530 1.21014 1.00078 0.94476 0.96401 1.21073 0.93984 0.98373 1.00470 1.21107 0.95280 0.98951 0.98928 1.21075 0.99739 0.95313 0.97780 1.20924 0.93317 0.99099 0.98567 1.20383 0.93576 0.94854 1.01617 1.21364 0.92610 0.95493 0.97295 1.21558 1.04632 0.86007 1.01992 1.30941 0.80050 0.59184 1.03908 1.93503 1.22011 1.24989 1.99987 1.94940 1.18656 1.27486 1.97281 1.20681 0.92675 0.84308 1.01600 1.23117 0.86600 0.97767 1.00770 1.21156 1.02347 0.87386 0.94916 0.76612 0.87526 0.85649 0.86082 0.86361 0.86132 0.85974 0.81595 0.80891 0.81219 0.90742 0.90587 0.80611 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 65. 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 -0.51 -10.24 16.00 5.35 0.09 -10.16 16 2 C 0.56 8.85 7.74 -12.22 -0.09 8.76 16 3 N -0.70 -10.85 4.96 -56.94 -0.28 -11.13 16 4 C 0.30 5.84 2.71 -70.23 -0.19 5.65 16 5 C 0.04 1.10 7.16 -155.98 -1.12 -0.02 16 6 N -0.37 -10.35 12.45 32.58 0.41 -9.94 16 7 N -0.20 -5.99 13.46 60.35 0.81 -5.18 16 8 N -0.19 -6.04 13.46 60.35 0.81 -5.23 16 9 N -0.37 -10.91 12.45 32.58 0.41 -10.51 16 10 C -0.07 -1.23 4.94 -104.62 -0.52 -1.74 16 11 C -0.10 -1.53 9.67 -39.58 -0.38 -1.92 16 12 C -0.12 -1.55 10.05 -39.58 -0.40 -1.95 16 13 C -0.12 -1.50 10.05 -39.59 -0.40 -1.90 16 14 C -0.12 -1.53 10.05 -39.58 -0.40 -1.93 16 15 C -0.10 -1.48 9.05 -39.58 -0.36 -1.84 16 16 C -0.10 -1.16 5.88 -104.89 -0.62 -1.78 16 17 C -0.05 -0.41 9.53 -39.20 -0.37 -0.79 16 18 C -0.12 -1.03 10.08 -39.37 -0.40 -1.43 16 19 C 0.27 3.09 10.27 -38.82 -0.40 2.69 16 20 O -0.57 -9.00 18.54 -56.57 -1.05 -10.05 16 21 O -0.44 -7.09 15.05 -56.57 -0.85 -7.94 16 22 C 0.09 1.03 7.74 35.93 0.28 1.31 16 23 C -0.08 -0.87 6.30 -104.38 -0.66 -1.53 16 24 C -0.04 -0.42 9.58 -39.23 -0.38 -0.80 16 25 H 0.40 4.79 4.89 -40.82 -0.20 4.60 16 26 H 0.11 2.13 7.44 -51.93 -0.39 1.74 16 27 H 0.13 1.80 8.04 -52.49 -0.42 1.38 16 28 H 0.12 1.24 8.06 -52.48 -0.42 0.82 16 29 H 0.12 1.10 8.06 -52.49 -0.42 0.68 16 30 H 0.12 1.21 8.06 -52.49 -0.42 0.79 16 31 H 0.12 1.68 6.92 -52.49 -0.36 1.32 16 32 H 0.17 0.95 6.39 -52.49 -0.34 0.62 16 33 H 0.17 1.04 8.06 -52.49 -0.42 0.61 16 34 H 0.35 4.43 9.30 45.56 0.42 4.86 16 35 H 0.08 0.73 8.14 -51.92 -0.42 0.31 16 36 H 0.08 0.79 8.14 -51.93 -0.42 0.37 16 37 H 0.18 1.79 7.64 -52.48 -0.40 1.39 16 LS Contribution 336.28 15.07 5.07 5.07 Total: -1.00 -39.60 336.28 -5.21 -44.80 By element: Atomic # 1 Polarization: 23.68 SS G_CDS: -4.22 Total: 19.46 kcal Atomic # 6 Polarization: 7.20 SS G_CDS: -6.39 Total: 0.80 kcal Atomic # 7 Polarization: -44.14 SS G_CDS: 2.15 Total: -41.99 kcal Atomic # 8 Polarization: -26.33 SS G_CDS: -1.81 Total: -28.14 kcal Total LS contribution 5.07 Total: 5.07 kcal Total: -39.60 -5.21 -44.80 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 242.477 kcal (2) G-P(sol) polarization free energy of solvation -39.595 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 202.881 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.209 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.804 kcal (6) G-S(sol) free energy of system = (1) + (5) 197.673 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.16 seconds