Wall clock time and date at job start Mon Jan 13 2020 21:39:49 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 1.21921 * 1 3 3 O 1.21922 * 120.00104 * 2 1 4 4 C 1.50702 * 119.99978 * 179.97438 * 2 1 3 5 5 O 1.42903 * 109.46923 * 0.02562 * 4 2 1 6 6 C 1.42891 * 114.00005 * 179.97438 * 5 4 2 7 7 C 1.50706 * 109.47175 * 179.97438 * 6 5 4 8 8 C 1.36086 * 126.52425 * 89.71384 * 7 6 5 9 9 C 1.47420 * 126.45240 * 0.23803 * 8 7 6 10 10 O 1.21610 * 119.99503 * 354.01467 * 9 8 7 11 11 N 1.34772 * 119.99975 * 174.01605 * 9 8 7 12 12 C 1.46918 * 120.63269 * 4.46969 * 11 9 8 13 13 C 1.52766 * 109.01182 * 233.58408 * 12 11 9 14 14 C 1.53045 * 109.38019 * 305.59028 * 13 12 11 15 Xx 1.56999 * 109.44724 * 181.24899 * 14 13 12 16 15 O 1.42006 * 120.00064 * 29.93923 * 15 14 13 17 16 O 1.42002 * 119.99949 * 209.93673 * 15 14 13 18 17 C 1.53044 * 109.53751 * 61.23978 * 14 13 12 19 18 C 1.46928 * 120.62846 * 184.74926 * 11 9 8 20 19 N 1.36075 * 107.10109 * 180.26076 * 8 7 6 21 20 C 1.29938 * 108.47473 * 0.02562 * 20 8 7 22 21 O 1.34048 * 109.24487 * 359.97438 * 21 20 8 23 22 H 1.08990 * 109.47226 * 240.00855 * 4 2 1 24 23 H 1.09000 * 109.47164 * 120.00143 * 4 2 1 25 24 H 1.09006 * 109.47638 * 59.99789 * 6 5 4 26 25 H 1.09002 * 109.47570 * 299.99557 * 6 5 4 27 26 H 1.08997 * 109.58852 * 353.41807 * 12 11 9 28 27 H 1.09002 * 109.58840 * 113.84699 * 12 11 9 29 28 H 1.08990 * 109.57167 * 185.55222 * 13 12 11 30 29 H 1.09003 * 109.35559 * 65.49760 * 13 12 11 31 30 H 1.09000 * 109.45857 * 301.21321 * 14 13 12 32 31 H 0.96695 * 113.99698 * 179.97438 * 16 15 14 33 32 H 0.96699 * 113.99976 * 179.97438 * 17 15 14 34 33 H 1.09003 * 109.49714 * 178.68433 * 18 14 13 35 34 H 1.08995 * 109.50172 * 58.58621 * 18 14 13 36 35 H 1.08992 * 109.58728 * 246.15548 * 19 11 9 37 36 H 1.09000 * 109.58534 * 6.44273 * 19 11 9 38 37 H 1.07996 * 125.37577 * 179.97438 * 21 20 8 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 8 1.0440 -2.3913 0.0005 6 6 1.6585 -3.6813 0.0004 7 6 0.5918 -4.7459 0.0009 8 6 0.0142 -5.3142 -1.0924 9 6 0.3177 -5.0081 -2.5021 10 8 1.0775 -4.0992 -2.7769 11 7 -0.2469 -5.7354 -3.4863 12 6 -1.2409 -6.7716 -3.1754 13 6 -0.8016 -8.0894 -3.8111 14 6 -0.5621 -7.8763 -5.3076 15 8 -0.6168 -10.4633 -5.4333 16 8 0.7145 -9.2410 -7.1017 17 6 0.5528 -6.8468 -5.5061 18 6 0.1245 -5.5112 -4.8901 19 7 -0.8966 -6.2181 -0.6394 20 6 -0.8791 -6.2045 0.6598 21 8 0.0260 -5.3096 1.0801 22 1 2.5992 -1.3625 0.8906 23 1 2.5994 -1.3633 -0.8894 24 1 2.2787 -3.7885 0.8904 25 1 2.2787 -3.7884 -0.8896 26 1 -1.3141 -6.8953 -2.0949 27 1 -2.2109 -6.4802 -3.5785 28 1 -1.5793 -8.8398 -3.6704 29 1 0.1210 -8.4280 -3.3397 30 1 -1.4783 -7.5140 -5.7740 31 1 -0.3047 -11.2463 -5.9070 32 1 0.9178 -10.1247 -7.4377 33 1 0.7388 -6.7129 -6.5718 34 1 1.4625 -7.1972 -5.0188 35 1 -0.7318 -5.1150 -5.4358 36 1 0.9503 -4.8016 -4.9407 37 1 -1.4964 -6.8174 1.2998 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300009850662.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 21:39:49 Heat of formation + Delta-G solvation = -81.092257 kcal Electronic energy + Delta-G solvation = -26884.561280 eV Core-core repulsion = 22478.448417 eV Total energy + Delta-G solvation = -4406.112864 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 300.128 amu Computer time = 2.23 seconds Orbital eigenvalues (eV) -43.81977 -40.68770 -38.13102 -37.67849 -36.26767 -35.42620 -33.33373 -32.27229 -32.18612 -31.60123 -31.57230 -31.03097 -27.69250 -26.21298 -25.24581 -24.31829 -23.65989 -22.41378 -21.29242 -20.02163 -18.29312 -18.11987 -17.26266 -16.98615 -16.40549 -15.84594 -15.66967 -15.64165 -15.26381 -15.10397 -14.97666 -14.45819 -14.27407 -14.15988 -13.89484 -13.71568 -13.63620 -13.33857 -13.17311 -12.88246 -12.79681 -12.28024 -12.04311 -11.80672 -11.73801 -11.36335 -11.18593 -10.75033 -10.32135 -9.77286 -9.68847 -9.58617 -9.31311 -9.03283 -8.63659 -7.70856 -7.57687 -7.15553 -5.07301 -1.47670 0.75023 1.59073 2.07226 2.34070 2.87023 3.32665 3.37556 3.56646 3.67309 3.85114 4.05201 4.14353 4.31279 4.40975 4.66626 4.70774 4.87574 4.91579 4.93971 5.06559 5.14224 5.21884 5.29594 5.37059 5.37796 5.49155 5.58681 5.71264 6.13204 6.17685 6.55879 6.61252 6.66137 7.05418 7.62879 7.72292 7.75768 7.93241 10.44199 10.87776 Molecular weight = 300.13amu Principal moments of inertia in cm(-1) A = 0.020289 B = 0.003907 C = 0.003461 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1379.714551 B = 7164.245842 C = 8087.436110 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.675 6.675 2 C 0.501 3.499 3 O -0.693 6.693 4 C 0.000 4.000 5 O -0.345 6.345 6 C 0.124 3.876 7 C 0.079 3.921 8 C -0.070 4.070 9 C 0.613 3.387 10 O -0.495 6.495 11 N -0.617 5.617 12 C 0.082 3.918 13 C -0.175 4.175 14 C 0.385 3.615 15 O -0.737 6.737 16 O -0.737 6.737 17 C -0.180 4.180 18 C 0.130 3.870 19 N -0.476 5.476 20 C 0.195 3.805 21 O -0.183 6.183 22 H 0.048 0.952 23 H 0.052 0.948 24 H 0.066 0.934 25 H 0.096 0.904 26 H 0.189 0.811 27 H 0.085 0.915 28 H 0.125 0.875 29 H 0.106 0.894 30 H 0.145 0.855 31 H 0.321 0.679 32 H 0.321 0.679 33 H 0.126 0.874 34 H 0.109 0.891 35 H 0.093 0.907 36 H 0.132 0.868 37 H 0.260 0.740 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.939 -20.721 -3.597 21.397 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 -0.588 6.588 2 C 0.335 3.665 3 O -0.610 6.610 4 C -0.078 4.078 5 O -0.264 6.264 6 C 0.047 3.953 7 C 0.022 3.978 8 C -0.189 4.189 9 C 0.401 3.599 10 O -0.368 6.368 11 N -0.350 5.350 12 C -0.041 4.041 13 C -0.213 4.213 14 C 0.360 3.640 15 O -0.567 6.567 16 O -0.568 6.568 17 C -0.218 4.218 18 C 0.007 3.993 19 N -0.206 5.206 20 C -0.033 4.033 21 O -0.068 6.068 22 H 0.066 0.934 23 H 0.070 0.930 24 H 0.084 0.916 25 H 0.114 0.886 26 H 0.204 0.796 27 H 0.103 0.897 28 H 0.143 0.857 29 H 0.125 0.875 30 H 0.163 0.837 31 H 0.154 0.846 32 H 0.155 0.845 33 H 0.145 0.855 34 H 0.127 0.873 35 H 0.111 0.889 36 H 0.150 0.850 37 H 0.275 0.725 Dipole moment (debyes) X Y Z Total from point charges -4.717 -18.793 -3.392 19.671 hybrid contribution 1.200 -2.036 -0.503 2.416 sum -3.517 -20.829 -3.895 21.480 Atomic orbital electron populations 1.90641 1.17640 1.90041 1.60527 1.17949 0.86646 0.85051 0.76904 1.90691 1.74228 1.32352 1.63767 1.24137 0.94189 0.90285 0.99218 1.88189 1.32388 1.10598 1.95266 1.20937 0.88849 0.82730 1.02814 1.23551 0.96162 0.95102 0.82953 1.21114 1.01057 1.01783 0.94923 1.16702 0.79553 0.81120 0.82510 1.90927 1.35095 1.28249 1.82488 1.48146 1.42806 1.37812 1.06267 1.23441 0.90651 0.81185 1.08832 1.23207 1.07670 1.00455 0.89933 1.31920 0.95358 0.48864 0.87838 1.93477 1.76521 1.29878 1.56795 1.93472 1.77786 1.24012 1.61487 1.23245 1.00536 0.91231 1.06802 1.21946 1.04471 0.92926 0.79952 1.69731 1.20221 1.20525 1.10078 1.28117 0.91773 0.92337 0.91036 1.84456 1.42854 1.43455 1.36052 0.93364 0.92968 0.91580 0.88607 0.79623 0.89706 0.85699 0.87540 0.83741 0.84581 0.84542 0.85541 0.87261 0.88929 0.84982 0.72455 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 42. 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 -0.67 -24.95 17.40 -26.63 -0.46 -25.41 16 2 C 0.50 16.94 8.13 36.01 0.29 17.23 16 3 O -0.69 -25.17 18.00 -20.23 -0.36 -25.54 16 4 C 0.00 0.00 6.50 36.01 0.23 0.24 16 5 O -0.35 -8.32 9.86 -55.08 -0.54 -8.86 16 6 C 0.12 2.11 5.87 36.01 0.21 2.32 16 7 C 0.08 1.17 7.07 -35.08 -0.25 0.92 16 8 C -0.07 -0.92 6.75 -83.02 -0.56 -1.48 16 9 C 0.61 8.15 7.68 -12.52 -0.10 8.05 16 10 O -0.50 -8.31 14.32 5.27 0.08 -8.24 16 11 N -0.62 -5.45 2.98 -174.30 -0.52 -5.97 16 12 C 0.08 0.51 6.30 -3.93 -0.02 0.49 16 13 C -0.17 -1.11 5.27 -26.83 -0.14 -1.25 16 14 C 0.38 2.80 5.89 -26.69 -0.16 2.64 16 15 O -0.74 -12.30 16.88 -57.73 -0.97 -13.27 16 16 O -0.74 -12.48 16.88 -57.73 -0.97 -13.45 16 17 C -0.18 -1.17 5.29 -26.61 -0.14 -1.31 16 18 C 0.13 0.84 6.42 -3.71 -0.02 0.82 16 19 N -0.48 -4.68 7.67 -11.48 -0.09 -4.77 16 20 C 0.19 1.57 13.19 51.96 0.69 2.25 16 21 O -0.18 -2.22 10.73 6.51 0.07 -2.15 16 22 H 0.05 1.11 8.14 -51.93 -0.42 0.69 16 23 H 0.05 1.24 8.14 -51.93 -0.42 0.82 16 24 H 0.07 0.95 8.14 -51.93 -0.42 0.53 16 25 H 0.10 1.55 6.63 -51.93 -0.34 1.21 16 26 H 0.19 1.37 3.62 -80.44 -0.29 1.08 16 27 H 0.08 0.36 8.14 -51.93 -0.42 -0.07 16 28 H 0.12 0.79 7.87 -51.93 -0.41 0.38 16 29 H 0.11 0.81 8.14 -51.93 -0.42 0.38 16 30 H 0.15 0.51 8.14 -51.93 -0.42 0.09 16 31 H 0.32 4.88 8.90 45.56 0.41 5.28 16 32 H 0.32 4.94 8.90 45.56 0.41 5.35 16 33 H 0.13 0.83 7.88 -51.93 -0.41 0.42 16 34 H 0.11 0.85 8.14 -51.93 -0.42 0.42 16 35 H 0.09 0.38 8.14 -51.93 -0.42 -0.04 16 36 H 0.13 1.03 7.03 -51.93 -0.37 0.66 16 37 H 0.26 0.52 8.06 -52.49 -0.42 0.10 16 LS Contribution 323.10 15.07 4.87 4.87 Total: -1.00 -50.87 323.10 -3.69 -54.57 By element: Atomic # 1 Polarization: 22.11 SS G_CDS: -4.81 Total: 17.30 kcal Atomic # 6 Polarization: 30.89 SS G_CDS: 0.03 Total: 30.92 kcal Atomic # 7 Polarization: -10.13 SS G_CDS: -0.61 Total: -10.73 kcal Atomic # 8 Polarization: -93.74 SS G_CDS: -3.17 Total: -96.92 kcal Total LS contribution 4.87 Total: 4.87 kcal Total: -50.87 -3.69 -54.57 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. REAL300009850662.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 -26.525 kcal (2) G-P(sol) polarization free energy of solvation -50.874 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -77.399 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.693 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.567 kcal (6) G-S(sol) free energy of system = (1) + (5) -81.092 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.23 seconds