Wall clock time and date at job start Mon Jan 13 2020 18:36:36 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 1.21280 * 1 3 3 C 1.50693 * 119.99849 * 2 1 4 4 C 1.53000 * 109.47211 * 359.97438 * 3 2 1 5 5 O 1.42658 * 109.50295 * 293.54767 * 4 3 2 6 Xx 1.42106 * 108.79575 * 240.05958 * 5 4 3 7 6 O 1.41999 * 126.47761 * 179.97438 * 6 5 4 8 7 C 1.57022 * 107.04126 * 0.25989 * 6 5 4 9 8 C 1.39052 * 132.97528 * 179.74457 * 8 6 5 10 9 C 1.38114 * 119.71038 * 180.02562 * 9 8 6 11 10 C 1.38350 * 120.05641 * 359.97438 * 10 9 8 12 11 C 1.38423 * 120.37901 * 359.56535 * 11 10 9 13 12 C 1.37934 * 120.07232 * 0.67739 * 12 11 10 14 13 N 1.34773 * 120.00141 * 179.97438 * 2 1 3 15 14 C 1.46928 * 120.63245 * 179.72316 * 14 2 1 16 15 C 1.53619 * 108.54612 * 126.36845 * 15 14 2 17 16 C 1.53045 * 109.24168 * 54.85527 * 16 15 14 18 17 C 1.50704 * 109.44722 * 178.49756 * 17 16 15 19 18 N 1.32102 * 126.53507 * 59.75509 * 18 17 16 20 19 N 1.28944 * 107.64204 * 179.86776 * 19 18 17 21 20 N 1.28784 * 108.89041 * 0.39761 * 20 19 18 22 21 N 1.28942 * 108.89635 * 359.74982 * 21 20 19 23 22 C 1.53036 * 109.53762 * 298.51100 * 17 16 15 24 23 C 1.46932 * 120.63291 * 0.02562 * 14 2 1 25 24 H 1.09006 * 109.47326 * 239.99559 * 3 2 1 26 25 H 1.09001 * 109.47693 * 119.99734 * 3 2 1 27 26 H 1.08995 * 109.49898 * 53.61930 * 4 3 2 28 27 H 0.96700 * 114.00257 * 0.02562 * 7 6 5 29 28 H 1.08004 * 120.14613 * 0.02562 * 9 8 6 30 29 H 1.08005 * 119.96913 * 179.97438 * 10 9 8 31 30 H 1.07996 * 119.81145 * 180.02562 * 11 10 9 32 31 H 1.08003 * 119.96092 * 179.90406 * 12 11 10 33 32 H 1.09003 * 109.58865 * 246.20573 * 15 14 2 34 33 H 1.09000 * 109.58407 * 6.62468 * 15 14 2 35 34 H 1.09002 * 109.63654 * 294.86490 * 16 15 14 36 35 H 1.08999 * 109.46269 * 174.74307 * 16 15 14 37 36 H 1.09002 * 109.45758 * 58.53313 * 17 16 15 38 37 H 1.08995 * 109.49885 * 301.41464 * 23 17 16 39 38 H 1.09004 * 109.52171 * 181.32604 * 23 17 16 40 39 H 1.08999 * 109.58227 * 353.37141 * 24 14 2 41 40 H 1.08997 * 109.58519 * 113.65119 * 24 14 2 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 1.2128 0.0000 0.0000 3 6 1.9662 1.3051 0.0000 4 6 0.9720 2.4680 -0.0006 5 8 0.2546 2.4806 -1.2337 6 8 -0.0360 4.1255 -3.1428 7 6 1.4596 4.5474 -0.9706 8 6 2.0334 5.8082 -1.0916 9 6 2.8639 6.2809 -0.0944 10 6 3.1220 5.5021 1.0195 11 6 2.5449 4.2505 1.1476 12 6 1.7179 3.7659 0.1557 13 7 1.8867 -1.1672 0.0005 14 6 3.3559 -1.1833 -0.0056 15 6 3.8398 -2.0489 1.1676 16 6 3.1960 -3.4340 1.0717 17 6 3.6962 -4.2991 2.1998 18 7 3.5647 -4.0597 3.4923 19 7 4.1216 -5.0331 4.1287 20 7 4.6037 -5.8679 3.2748 21 7 4.3548 -5.4385 2.0847 22 6 1.6747 -3.2991 1.1687 23 6 1.1662 -2.4477 0.0005 24 1 2.5930 1.3628 -0.8900 25 1 2.5929 1.3629 0.8900 26 1 0.2720 2.3487 0.8263 27 1 -0.6112 3.4690 -3.5589 28 1 1.8306 6.4151 -1.9616 29 1 3.3121 7.2594 -0.1843 30 1 3.7716 5.8758 1.7971 31 1 2.7523 3.6475 2.0193 32 1 3.7128 -1.6044 -0.9455 33 1 3.7329 -0.1670 0.1084 34 1 3.5562 -1.5804 2.1100 35 1 4.9244 -2.1480 1.1227 36 1 3.4600 -3.8919 0.1184 37 1 1.4114 -2.8187 2.1110 38 1 1.2177 -4.2877 1.1240 39 1 0.0980 -2.2658 0.1186 40 1 1.3464 -2.9683 -0.9399 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 REAL300020188366.mol2 41 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 18:36:36 Heat of formation + Delta-G solvation = 161.810026 kcal Electronic energy + Delta-G solvation = -27602.872651 eV Core-core repulsion = 23461.764056 eV Total energy + Delta-G solvation = -4141.108595 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.147 amu Computer time = 2.94 seconds Orbital eigenvalues (eV) -41.05258 -40.48101 -39.81585 -37.34760 -35.82381 -33.27786 -32.18769 -31.98834 -31.23293 -31.08396 -30.49524 -29.83317 -28.79419 -25.43688 -24.42253 -23.09715 -22.76838 -21.62358 -20.96055 -20.36773 -19.35984 -18.47962 -17.65138 -16.74554 -16.40266 -15.94781 -15.56193 -15.40387 -14.68552 -14.54783 -14.45231 -14.33705 -14.14996 -14.04685 -13.54190 -13.43704 -13.39380 -13.24512 -12.80437 -12.68013 -12.23209 -12.10756 -11.92215 -11.72492 -10.96137 -10.92163 -10.60747 -10.52747 -10.34358 -10.24979 -10.04340 -9.80418 -9.68464 -9.46261 -8.93835 -8.86683 -8.43180 -8.29617 -8.27823 -7.58685 -5.75561 -2.17625 0.14874 0.21673 2.60511 2.78013 3.09270 3.61370 3.72131 4.01767 4.20146 4.22767 4.34771 4.48896 4.59512 4.65841 4.76703 4.93020 4.93896 5.00481 5.15266 5.18991 5.23908 5.32301 5.37184 5.39745 5.44387 5.57091 5.64127 5.66131 5.70617 5.78882 5.95966 6.11325 6.17497 6.21372 6.27775 6.37148 6.59305 6.78036 6.80208 7.23733 7.53017 7.60000 8.06143 8.15844 8.32306 8.66423 11.42113 Molecular weight = 315.15amu Principal moments of inertia in cm(-1) A = 0.020575 B = 0.003034 C = 0.002766 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1360.539595 B = 9227.153706 C =10121.859991 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.536 6.536 2 C 0.520 3.480 3 C -0.158 4.158 4 C 0.128 3.872 5 O -0.371 6.371 6 O -0.594 6.594 7 C 0.240 3.760 8 C -0.124 4.124 9 C -0.082 4.082 10 C -0.104 4.104 11 C -0.092 4.092 12 C -0.074 4.074 13 N -0.609 5.609 14 C 0.108 3.892 15 C -0.119 4.119 16 C 0.031 3.969 17 C 0.061 3.939 18 N -0.386 5.386 19 N -0.201 5.201 20 N -0.201 5.201 21 N -0.392 5.392 22 C -0.118 4.118 23 C 0.114 3.886 24 H 0.100 0.900 25 H 0.100 0.900 26 H 0.104 0.896 27 H 0.349 0.651 28 H 0.163 0.837 29 H 0.160 0.840 30 H 0.152 0.848 31 H 0.162 0.838 32 H 0.070 0.930 33 H 0.081 0.919 34 H 0.073 0.927 35 H 0.071 0.929 36 H 0.074 0.926 37 H 0.072 0.928 38 H 0.071 0.929 39 H 0.090 0.910 40 H 0.066 0.934 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.420 27.434 -8.205 28.637 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 -0.413 6.413 2 C 0.308 3.692 3 C -0.198 4.198 4 C 0.064 3.936 5 O -0.310 6.310 6 O -0.425 6.425 7 C 0.224 3.776 8 C -0.141 4.141 9 C -0.100 4.100 10 C -0.122 4.122 11 C -0.110 4.110 12 C -0.075 4.075 13 N -0.343 5.343 14 C -0.015 4.015 15 C -0.159 4.159 16 C 0.009 3.991 17 C -0.222 4.222 18 N -0.250 5.250 19 N -0.192 5.192 20 N -0.192 5.192 21 N -0.256 5.256 22 C -0.157 4.157 23 C -0.008 4.008 24 H 0.118 0.882 25 H 0.118 0.882 26 H 0.121 0.879 27 H 0.185 0.815 28 H 0.181 0.819 29 H 0.177 0.823 30 H 0.169 0.831 31 H 0.180 0.820 32 H 0.089 0.911 33 H 0.099 0.901 34 H 0.092 0.908 35 H 0.090 0.910 36 H 0.093 0.907 37 H 0.091 0.909 38 H 0.089 0.911 39 H 0.108 0.892 40 H 0.084 0.916 Dipole moment (debyes) X Y Z Total from point charges -0.417 27.179 -7.260 28.135 hybrid contribution -0.747 -0.269 -1.252 1.483 sum -1.165 26.910 -8.512 28.249 Atomic orbital electron populations 1.90705 1.13799 1.87134 1.49687 1.20293 0.87930 0.84980 0.76024 1.22316 0.99548 0.93154 1.04824 1.20127 0.92655 0.87049 0.93740 1.95002 1.61998 1.45231 1.28779 1.93480 1.71438 1.37017 1.40577 1.31071 0.83199 0.90724 0.72617 1.21672 0.96819 0.93615 1.02039 1.21241 0.96625 1.00869 0.91267 1.21518 0.98933 0.93375 0.98372 1.21199 0.94957 0.96640 0.98163 1.22982 0.98278 0.95625 0.90617 1.48127 1.07068 1.05968 1.73113 1.21926 0.79184 1.00900 0.99469 1.21962 1.00446 0.95371 0.98081 1.18888 0.93468 0.92183 0.94528 1.25091 1.06907 0.96901 0.93287 1.74565 1.23045 1.23404 1.04035 1.77935 1.14237 1.00022 1.27051 1.77930 1.22384 1.24877 0.94016 1.74623 1.19214 1.11842 1.19969 1.21883 0.95668 0.99752 0.98439 1.21665 0.97698 0.82864 0.98580 0.88191 0.88173 0.87886 0.81461 0.81912 0.82272 0.83053 0.82030 0.91139 0.90070 0.90809 0.91016 0.90715 0.90934 0.91086 0.89164 0.91615 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 34. 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 -0.54 -10.35 14.87 -7.28 -0.11 -10.46 16 2 C 0.52 8.04 7.59 -10.99 -0.08 7.96 16 3 C -0.16 -1.77 3.73 -27.89 -0.10 -1.88 16 4 C 0.13 1.55 3.12 -27.97 -0.09 1.46 16 5 O -0.37 -6.19 14.02 -63.05 -0.88 -7.07 16 6 O -0.59 -9.55 18.54 -56.57 -1.05 -10.60 16 7 C 0.24 2.23 10.28 -38.81 -0.40 1.83 16 8 C -0.12 -0.66 10.09 -39.33 -0.40 -1.06 16 9 C -0.08 -0.20 10.04 -39.59 -0.40 -0.60 16 10 C -0.10 -0.25 10.04 -39.47 -0.40 -0.65 16 11 C -0.09 -0.40 10.04 -39.62 -0.40 -0.80 16 12 C -0.07 -0.60 5.56 -104.36 -0.58 -1.18 16 13 N -0.61 -9.04 2.97 -172.48 -0.51 -9.55 16 14 C 0.11 1.37 6.37 -3.49 -0.02 1.35 16 15 C -0.12 -1.99 5.36 -26.39 -0.14 -2.13 16 16 C 0.03 0.63 2.62 -91.73 -0.24 0.39 16 17 C 0.06 1.64 6.87 -156.72 -1.08 0.56 16 18 N -0.39 -11.41 12.43 32.44 0.40 -11.00 16 19 N -0.20 -6.38 13.47 60.35 0.81 -5.56 16 20 N -0.20 -6.40 13.47 60.35 0.81 -5.59 16 21 N -0.39 -11.83 12.43 32.44 0.40 -11.42 16 22 C -0.12 -2.19 5.34 -26.59 -0.14 -2.33 16 23 C 0.11 1.80 6.43 -3.69 -0.02 1.78 16 24 H 0.10 1.03 7.93 -51.93 -0.41 0.61 16 25 H 0.10 0.82 7.70 -51.93 -0.40 0.42 16 26 H 0.10 1.31 7.91 -51.93 -0.41 0.90 16 27 H 0.35 4.83 9.30 45.56 0.42 5.26 16 28 H 0.16 0.67 8.06 -52.48 -0.42 0.25 16 29 H 0.16 -0.10 8.06 -52.48 -0.42 -0.53 16 30 H 0.15 -0.04 8.06 -52.49 -0.42 -0.46 16 31 H 0.16 0.41 8.06 -52.48 -0.42 -0.02 16 32 H 0.07 0.82 8.14 -51.93 -0.42 0.40 16 33 H 0.08 0.78 5.93 -51.93 -0.31 0.48 16 34 H 0.07 1.33 8.14 -51.93 -0.42 0.90 16 35 H 0.07 1.20 8.14 -51.93 -0.42 0.77 16 36 H 0.07 1.45 8.14 -51.93 -0.42 1.03 16 37 H 0.07 1.47 8.14 -51.93 -0.42 1.05 16 38 H 0.07 1.35 8.14 -51.93 -0.42 0.93 16 39 H 0.09 1.50 7.01 -51.93 -0.36 1.13 16 40 H 0.07 0.95 8.14 -51.93 -0.42 0.52 16 LS Contribution 340.65 15.07 5.13 5.13 Total: -1.00 -42.17 340.65 -5.60 -47.76 By element: Atomic # 1 Polarization: 19.77 SS G_CDS: -6.12 Total: 13.64 kcal Atomic # 6 Polarization: 9.21 SS G_CDS: -4.49 Total: 4.72 kcal Atomic # 7 Polarization: -45.05 SS G_CDS: 1.92 Total: -43.13 kcal Atomic # 8 Polarization: -26.09 SS G_CDS: -2.04 Total: -28.13 kcal Total LS contribution 5.13 Total: 5.13 kcal Total: -42.17 -5.60 -47.76 kcal The number of atoms in the molecule is 40 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. REAL300020188366.mol2 41 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 209.572 kcal (2) G-P(sol) polarization free energy of solvation -42.165 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 167.406 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.596 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.761 kcal (6) G-S(sol) free energy of system = (1) + (5) 161.810 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.94 seconds