Wall clock time and date at job start Mon Jan 13 2020 18:18:46 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 * 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 1.21541 * 1 3 3 N 1.34785 * 119.99854 * 2 1 4 4 C 1.40007 * 119.99886 * 5.28194 * 3 2 1 5 5 C 1.38875 * 120.01837 * 33.33255 * 4 3 2 6 6 C 1.38078 * 119.98248 * 180.02562 * 5 4 3 7 7 C 1.38727 * 120.01750 * 0.25668 * 6 5 4 8 8 O 1.35968 * 119.98225 * 179.72402 * 7 6 5 9 9 C 1.42905 * 117.00075 * 180.02562 * 8 7 6 10 10 C 1.50703 * 109.47046 * 179.97438 * 9 8 7 11 11 N 1.32099 * 126.53008 * 269.68077 * 10 9 8 12 12 N 1.28942 * 107.64114 * 179.87420 * 11 10 9 13 13 N 1.28786 * 108.89122 * 0.39723 * 12 11 10 14 14 N 1.28947 * 108.89189 * 359.75379 * 13 12 11 15 15 C 1.38726 * 120.03519 * 359.49058 * 7 6 5 16 16 C 1.38076 * 120.01633 * 0.50625 * 15 7 6 17 17 C 1.48047 * 120.00158 * 179.97438 * 2 1 3 18 18 C 1.39554 * 120.02327 * 179.72922 * 17 2 1 19 19 C 1.37867 * 119.97238 * 179.71522 * 18 17 2 20 20 C 1.39351 * 120.02511 * 0.53659 * 19 18 17 21 Xx 1.56998 * 119.97513 * 179.74185 * 20 19 18 22 21 O 1.42003 * 119.99661 * 180.02562 * 21 20 19 23 22 O 1.41997 * 120.00204 * 0.02562 * 21 20 19 24 23 C 1.39344 * 120.04700 * 359.75942 * 20 19 18 25 24 C 1.37865 * 120.02503 * 359.96015 * 24 20 19 26 25 H 0.96994 * 119.99770 * 185.28456 * 3 2 1 27 26 H 1.08003 * 120.00951 * 359.97438 * 5 4 3 28 27 H 1.07998 * 119.99044 * 179.97438 * 6 5 4 29 28 H 1.08996 * 109.46670 * 299.99626 * 9 8 7 30 29 H 1.08998 * 109.47137 * 59.99619 * 9 8 7 31 30 H 1.08003 * 119.99740 * 180.23447 * 15 7 6 32 31 H 1.08001 * 120.01411 * 179.72383 * 16 15 7 33 32 H 1.07992 * 120.01159 * 359.97438 * 18 17 2 34 33 H 1.07997 * 119.98555 * 180.27083 * 19 18 17 35 34 H 0.96703 * 113.99552 * 180.02562 * 22 21 20 36 35 H 0.96697 * 113.99984 * 179.97438 * 23 21 20 37 36 H 1.08006 * 119.99100 * 179.97438 * 24 20 19 38 37 H 1.08004 * 120.01382 * 179.97438 * 25 24 20 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 1.2154 0.0000 0.0000 3 7 1.8893 1.1673 0.0000 4 6 1.1937 2.3772 0.1116 5 6 0.0330 2.4437 0.8712 6 6 -0.6528 3.6372 0.9803 7 6 -0.1855 4.7683 0.3271 8 8 -0.8644 5.9418 0.4306 9 6 -0.3267 7.0662 -0.2686 10 6 -1.2067 8.2680 -0.0394 11 7 -2.2362 8.6411 -0.7782 12 7 -2.7259 9.7123 -0.2536 13 7 -2.0299 10.0242 0.7841 14 7 -1.0920 9.1523 0.9352 15 6 0.9767 4.7040 -0.4275 16 6 1.6637 3.5113 -0.5376 17 6 1.9557 -1.2821 0.0006 18 6 3.3512 -1.2826 -0.0051 19 6 4.0395 -2.4772 0.0013 20 6 3.3423 -3.6837 0.0023 21 8 3.4173 -6.2731 0.0039 22 8 5.5473 -5.0433 0.0043 23 6 1.9489 -3.6843 0.0017 24 6 1.2585 -2.4909 0.0011 25 1 2.8562 1.1691 -0.0774 26 1 -0.3337 1.5620 1.3758 27 1 -1.5557 3.6890 1.5707 28 1 0.6779 7.2758 0.0986 29 1 -0.2850 6.8450 -1.3350 30 1 1.3420 5.5859 -0.9327 31 1 2.5661 3.4602 -1.1288 32 1 3.8917 -0.3477 -0.0104 33 1 5.1195 -2.4778 0.0013 34 1 3.9858 -7.0554 0.0051 35 1 5.9406 -5.9267 0.0054 36 1 1.4094 -4.6200 0.0021 37 1 0.1785 -2.4916 0.0003 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300019710643.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 18:18:46 Heat of formation + Delta-G solvation = 164.062306 kcal Electronic energy + Delta-G solvation = -26723.538999 eV Core-core repulsion = 22318.468836 eV Total energy + Delta-G solvation = -4405.070164 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 327.115 amu Computer time = 6.55 seconds Orbital eigenvalues (eV) -41.50209 -41.20981 -40.12519 -39.22781 -37.34674 -34.98825 -32.55170 -32.49789 -32.09209 -31.89690 -31.30458 -30.71285 -30.69579 -28.65923 -26.31874 -24.65691 -23.89484 -23.10639 -22.25940 -20.97961 -20.77291 -19.76735 -19.17780 -18.11864 -17.58262 -16.47226 -16.15522 -15.99944 -15.83976 -15.47328 -15.26982 -15.07744 -14.89820 -14.66288 -14.33910 -14.25735 -14.08267 -14.01229 -13.87034 -13.33510 -12.92748 -12.85173 -12.53800 -12.45439 -11.74886 -11.42199 -10.92853 -10.71561 -10.67493 -10.56225 -10.48326 -10.38690 -10.28260 -9.90829 -9.39226 -9.07271 -9.06576 -8.51245 -8.46689 -7.92730 -7.77544 -5.73930 -2.55522 -0.61457 -0.11170 1.19037 1.27845 1.83883 2.27300 2.63858 3.24333 3.27441 3.46446 3.54844 3.72811 3.74089 3.84101 4.37276 4.42717 4.54686 4.65131 4.71289 4.72593 4.83008 4.88524 5.06919 5.15700 5.21135 5.27564 5.33077 5.45615 5.57088 5.61990 5.85633 5.94786 6.07688 6.25379 6.36299 6.72820 6.80202 7.03191 7.21513 7.28150 7.41956 7.67522 7.84914 7.87861 8.43727 11.20500 Molecular weight = 327.12amu Principal moments of inertia in cm(-1) A = 0.048133 B = 0.001782 C = 0.001741 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 581.580028 B =15712.340765 C =16082.168664 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.501 6.501 2 C 0.558 3.442 3 N -0.656 5.656 4 C 0.081 3.919 5 C -0.074 4.074 6 C -0.139 4.139 7 C 0.143 3.857 8 O -0.304 6.304 9 C 0.183 3.817 10 C 0.042 3.958 11 N -0.368 5.368 12 N -0.190 5.190 13 N -0.190 5.190 14 N -0.368 5.368 15 C -0.195 4.195 16 C -0.094 4.094 17 C -0.121 4.121 18 C -0.045 4.045 19 C -0.113 4.113 20 C 0.338 3.662 21 O -0.663 6.663 22 O -0.666 6.666 23 C -0.112 4.112 24 C -0.015 4.015 25 H 0.408 0.592 26 H 0.138 0.862 27 H 0.135 0.865 28 H 0.071 0.929 29 H 0.071 0.929 30 H 0.136 0.864 31 H 0.127 0.873 32 H 0.168 0.832 33 H 0.180 0.820 34 H 0.336 0.664 35 H 0.336 0.664 36 H 0.181 0.819 37 H 0.181 0.819 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.168 -26.955 -1.225 30.953 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 -0.376 6.376 2 C 0.344 3.656 3 N -0.302 5.302 4 C -0.012 4.012 5 C -0.093 4.093 6 C -0.158 4.158 7 C 0.096 3.904 8 O -0.215 6.215 9 C 0.105 3.895 10 C -0.238 4.238 11 N -0.235 5.235 12 N -0.182 5.182 13 N -0.182 5.182 14 N -0.235 5.235 15 C -0.215 4.215 16 C -0.114 4.114 17 C -0.125 4.125 18 C -0.064 4.064 19 C -0.130 4.130 20 C 0.327 3.673 21 O -0.492 6.492 22 O -0.495 6.495 23 C -0.130 4.130 24 C -0.034 4.034 25 H 0.245 0.755 26 H 0.156 0.844 27 H 0.153 0.847 28 H 0.090 0.910 29 H 0.089 0.911 30 H 0.154 0.846 31 H 0.145 0.855 32 H 0.186 0.814 33 H 0.197 0.803 34 H 0.172 0.828 35 H 0.171 0.829 36 H 0.198 0.802 37 H 0.198 0.802 Dipole moment (debyes) X Y Z Total from point charges 12.743 -24.769 -0.946 27.870 hybrid contribution 2.425 -2.650 -0.342 3.608 sum 15.168 -27.418 -1.288 31.361 Atomic orbital electron populations 1.90880 1.12730 1.86753 1.47229 1.17909 0.87286 0.82915 0.77453 1.43179 1.10475 1.04208 1.72304 1.17404 0.96711 0.84841 1.02200 1.20835 0.94108 0.97568 0.96832 1.20376 1.02242 0.90136 1.03079 1.19204 0.90634 0.86705 0.93883 1.86267 1.50337 1.16144 1.68759 1.20296 0.94141 0.79805 0.95217 1.24670 1.01471 1.00236 0.97460 1.74644 1.10106 1.10140 1.28604 1.77988 1.24128 1.09262 1.06793 1.77987 1.03275 1.21969 1.14961 1.74639 1.21267 1.03954 1.23664 1.21144 0.96926 0.99207 1.04202 1.20586 1.00633 0.91534 0.98631 1.20416 0.93719 0.94884 1.03445 1.21388 0.92371 0.95653 0.96950 1.21550 1.05185 0.85481 1.00812 1.28828 0.80558 0.55618 1.02331 1.93484 1.29158 1.26547 1.99983 1.93476 1.31426 1.24623 1.99983 1.21670 0.89500 1.01134 1.00679 1.21398 1.01740 0.86323 0.93918 0.75545 0.84435 0.84670 0.91046 0.91056 0.84584 0.85485 0.81446 0.80298 0.82833 0.82862 0.80226 0.80162 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 87. 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 -0.50 -5.28 14.02 5.33 0.07 -5.21 16 2 C 0.56 3.74 7.52 -12.23 -0.09 3.64 16 3 N -0.66 -3.86 5.29 -10.62 -0.06 -3.92 16 4 C 0.08 0.79 6.28 -83.65 -0.53 0.26 16 5 C -0.07 -0.88 8.65 -39.40 -0.34 -1.22 16 6 C -0.14 -1.97 9.98 -39.46 -0.39 -2.37 16 7 C 0.14 2.28 6.69 -39.22 -0.26 2.02 16 8 O -0.30 -6.21 10.12 -19.64 -0.20 -6.41 16 9 C 0.18 3.79 5.36 36.01 0.19 3.99 16 10 C 0.04 1.17 7.99 -156.73 -1.25 -0.08 16 11 N -0.37 -11.09 12.43 32.43 0.40 -10.69 16 12 N -0.19 -6.00 13.47 60.35 0.81 -5.19 16 13 N -0.19 -6.00 13.47 60.35 0.81 -5.19 16 14 N -0.37 -11.06 12.43 32.43 0.40 -10.66 16 15 C -0.20 -2.49 9.03 -39.46 -0.36 -2.84 16 16 C -0.09 -0.91 9.96 -39.40 -0.39 -1.30 16 17 C -0.12 -0.43 5.88 -104.90 -0.62 -1.05 16 18 C -0.05 -0.06 9.53 -39.23 -0.37 -0.44 16 19 C -0.11 -0.36 9.74 -39.30 -0.38 -0.75 16 20 C 0.34 2.09 9.79 -38.76 -0.38 1.71 16 21 O -0.66 -8.56 17.23 -57.73 -0.99 -9.55 16 22 O -0.67 -8.49 17.23 -57.73 -0.99 -9.48 16 23 C -0.11 -0.46 9.73 -39.31 -0.38 -0.84 16 24 C -0.02 -0.05 9.58 -39.23 -0.38 -0.43 16 25 H 0.41 0.76 6.86 -40.82 -0.28 0.48 16 26 H 0.14 1.56 6.41 -52.48 -0.34 1.22 16 27 H 0.14 1.87 8.06 -52.49 -0.42 1.45 16 28 H 0.07 1.30 7.65 -51.93 -0.40 0.90 16 29 H 0.07 1.31 7.67 -51.93 -0.40 0.91 16 30 H 0.14 1.59 6.29 -52.48 -0.33 1.26 16 31 H 0.13 0.81 8.06 -52.49 -0.42 0.39 16 32 H 0.17 -0.33 6.40 -52.49 -0.34 -0.67 16 33 H 0.18 0.50 7.75 -52.49 -0.41 0.10 16 34 H 0.34 3.43 8.90 45.56 0.41 3.84 16 35 H 0.34 3.40 8.90 45.56 0.41 3.81 16 36 H 0.18 0.70 7.76 -52.48 -0.41 0.29 16 37 H 0.18 0.46 7.64 -52.48 -0.40 0.06 16 LS Contribution 339.73 15.07 5.12 5.12 Total: -1.00 -42.94 339.73 -3.88 -46.82 By element: Atomic # 1 Polarization: 17.37 SS G_CDS: -3.33 Total: 14.04 kcal Atomic # 6 Polarization: 6.24 SS G_CDS: -5.93 Total: 0.31 kcal Atomic # 7 Polarization: -38.02 SS G_CDS: 2.38 Total: -35.64 kcal Atomic # 8 Polarization: -28.54 SS G_CDS: -2.11 Total: -30.65 kcal Total LS contribution 5.12 Total: 5.12 kcal Total: -42.94 -3.88 -46.82 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. REAL300019710643.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 210.884 kcal (2) G-P(sol) polarization free energy of solvation -42.943 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 167.941 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.878 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.822 kcal (6) G-S(sol) free energy of system = (1) + (5) 164.062 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.55 seconds