Wall clock time and date at job start Fri Jan 17 2020 01:08:29 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= 0 * 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 1.21921 * 119.99934 * 2 1 4 4 C 1.50699 * 120.00014 * 179.97438 * 2 1 3 5 5 C 1.55561 * 121.65203 * 4.51939 * 4 2 1 6 6 C 1.54938 * 81.48291 * 196.54017 * 5 4 2 7 7 C 1.52998 * 119.73123 * 161.43903 * 6 5 4 8 8 N 1.46907 * 109.47519 * 185.00131 * 7 6 5 9 9 H 1.00896 * 109.46479 * 59.99644 * 8 7 6 10 10 H 1.00903 * 109.46694 * 299.99777 * 8 7 6 11 11 C 1.46898 * 109.47064 * 180.02562 * 8 7 6 12 12 C 1.50707 * 109.46680 * 180.02562 * 11 8 7 13 13 C 1.37957 * 120.05786 * 259.97118 * 12 11 8 14 14 C 1.38385 * 120.11929 * 180.02562 * 13 12 11 15 15 C 1.38351 * 120.24788 * 359.70687 * 14 13 12 16 16 C 1.37999 * 120.11891 * 0.55373 * 15 14 13 17 17 C 1.39371 * 119.87493 * 359.46785 * 16 15 14 18 Xx 1.57001 * 120.12280 * 180.23641 * 17 16 15 19 18 O 1.42002 * 119.99840 * 359.97438 * 18 17 16 20 19 O 1.41994 * 120.00289 * 180.02562 * 18 17 16 21 20 C 1.55689 * 81.30257 * 42.97231 * 6 5 4 22 21 O 1.46503 * 104.01244 * 294.90950 * 6 5 4 23 22 C 1.44440 * 101.27486 * 44.75475 * 22 6 5 24 23 C 1.51763 * 118.03314 * 126.89885 * 23 22 6 25 24 C 1.54161 * 86.41692 * 96.66020 * 24 23 22 26 25 C 1.51745 * 117.40950 * 231.90507 * 23 22 6 27 26 H 1.08998 * 114.53194 * 83.38956 * 5 4 2 28 27 H 1.09002 * 114.57061 * 309.68849 * 5 4 2 29 28 H 1.08999 * 109.47171 * 65.00073 * 7 6 5 30 29 H 1.09000 * 109.47374 * 305.00606 * 7 6 5 31 30 H 1.08996 * 109.47265 * 60.00085 * 11 8 7 32 31 H 1.08999 * 109.46805 * 299.99533 * 11 8 7 33 32 H 1.07993 * 119.93853 * 0.02822 * 13 12 11 34 33 H 1.08002 * 119.87762 * 179.97438 * 14 13 12 35 34 H 1.08004 * 119.94524 * 180.29672 * 15 14 13 36 35 H 1.08002 * 120.06557 * 179.75064 * 16 15 14 37 36 H 0.96697 * 114.00014 * 180.02562 * 19 18 17 38 37 H 0.96702 * 113.99903 * 179.97438 * 20 18 17 39 38 H 1.09006 * 114.60963 * 70.25424 * 21 6 5 40 39 H 1.09003 * 114.61113 * 204.20245 * 21 6 5 41 40 H 1.08996 * 113.71854 * 211.03470 * 24 23 22 42 41 H 1.09000 * 113.72379 * 342.28250 * 24 23 22 43 42 H 1.09001 * 113.54794 * 269.27341 * 25 24 23 44 43 H 1.08997 * 113.54968 * 138.57205 * 25 24 23 45 44 H 1.08995 * 113.72588 * 17.18178 * 26 23 22 46 45 H 1.09008 * 113.71731 * 148.42580 * 26 23 22 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 6 1.2376 -2.6721 -0.1031 6 6 2.6070 -3.1861 0.4081 7 6 2.7090 -4.5780 1.0349 8 7 4.0705 -4.7865 1.5457 9 1 4.2788 -4.0876 2.2429 10 1 4.7301 -4.7107 0.7859 11 6 4.1686 -6.1232 2.1470 12 6 5.5652 -6.3368 2.6715 13 6 6.4748 -7.0690 1.9369 14 6 7.7574 -7.2664 2.4176 15 6 8.1367 -6.7261 3.6335 16 6 7.2334 -5.9966 4.3792 17 6 5.9402 -5.7950 3.9001 18 8 5.2939 -4.4113 5.9925 19 8 3.5924 -4.7579 4.2507 20 6 2.4569 -1.9486 1.3408 21 8 3.5341 -2.8685 -0.6809 22 6 3.1353 -1.5190 -1.0067 23 6 4.2069 -0.4445 -1.0298 24 6 4.2679 -0.6741 -2.5530 25 6 2.8267 -1.2136 -2.4607 26 1 0.9907 -2.9772 -1.1200 27 1 0.4152 -2.7991 0.6008 28 1 2.4840 -5.3331 0.2817 29 1 1.9965 -4.6601 1.8557 30 1 3.9437 -6.8780 1.3934 31 1 3.4561 -6.2056 2.9677 32 1 6.1854 -7.4889 0.9850 33 1 8.4662 -7.8406 1.8395 34 1 9.1405 -6.8792 4.0018 35 1 7.5292 -5.5786 5.3301 36 1 4.5925 -3.9151 6.4362 37 1 3.0309 -4.2332 4.8376 38 1 1.6837 -2.0458 2.1030 39 1 3.3974 -1.5505 1.7217 40 1 3.8427 0.5439 -0.7496 41 1 5.1211 -0.7256 -0.5070 42 1 4.9967 -1.4279 -2.8509 43 1 4.3520 0.2472 -3.1292 44 1 2.6513 -2.1017 -3.0677 45 1 2.0625 -0.4479 -2.5953 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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=0 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 REAL300018569254.mol2 46 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:08:29 Heat of formation + Delta-G solvation = 158.008191 kcal Electronic energy + Delta-G solvation = -30390.504032 eV Core-core repulsion = 26116.366379 eV Total energy + Delta-G solvation = -4274.137653 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 320.173 amu Computer time = 2.32 seconds Orbital eigenvalues (eV) -43.42207 -42.43950 -40.81816 -37.85863 -37.69758 -34.78948 -34.38682 -33.87542 -33.27949 -33.21764 -33.07562 -30.61918 -28.17548 -26.99417 -26.16741 -25.47093 -25.00661 -24.01832 -23.20696 -21.89181 -21.05516 -20.46807 -19.59387 -18.75897 -18.37085 -17.79082 -17.67410 -17.01824 -16.69909 -16.50239 -16.40352 -15.84299 -15.75436 -15.61688 -15.51374 -15.33996 -15.24095 -14.80778 -14.56404 -14.32312 -14.25010 -14.02447 -13.83043 -13.65142 -13.39484 -12.90291 -12.75403 -12.57715 -12.41113 -12.12751 -11.78985 -11.75673 -11.65662 -11.42875 -11.37879 -10.82421 -10.65707 -10.59840 -10.34552 -8.69157 -8.58272 -8.24353 -7.04429 -3.92723 -1.72949 -1.40480 -0.03426 0.99630 1.37490 1.72035 1.79272 2.14159 2.16296 2.31618 2.46157 2.60572 2.63241 2.69932 2.82879 2.98897 3.03266 3.23984 3.33757 3.35330 3.44988 3.48316 3.59713 3.66554 3.76633 3.92113 3.94675 4.07395 4.15631 4.22393 4.35319 4.43013 4.69210 4.76490 4.87149 5.00264 5.05788 5.14487 5.21598 5.28552 5.36051 5.44005 5.54601 5.59534 5.73946 5.76343 6.07682 6.15672 9.47219 9.84691 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.679 6.679 2 C 0.527 3.473 3 O -0.675 6.675 4 C -0.154 4.154 5 C -0.123 4.123 6 C 0.005 3.995 7 C 0.052 3.948 8 N -0.498 5.498 9 H 0.436 0.564 10 H 0.424 0.576 11 C 0.045 3.955 12 C -0.139 4.139 13 C -0.058 4.058 14 C -0.105 4.105 15 C -0.044 4.044 16 C -0.110 4.110 17 C 0.315 3.685 18 O -0.581 6.581 19 O -0.729 6.729 20 C -0.131 4.131 21 O -0.345 6.345 22 C 0.108 3.892 23 C -0.135 4.135 24 C -0.138 4.138 25 C -0.129 4.129 26 H 0.077 0.923 27 H 0.103 0.897 28 H 0.135 0.865 29 H 0.147 0.853 30 H 0.141 0.859 31 H 0.171 0.829 32 H 0.175 0.825 33 H 0.167 0.833 34 H 0.175 0.825 35 H 0.182 0.818 36 H 0.356 0.644 37 H 0.347 0.653 38 H 0.109 0.891 39 H 0.072 0.928 40 H 0.128 0.872 41 H 0.061 0.939 42 H 0.073 0.927 43 H 0.072 0.928 44 H 0.070 0.930 45 H 0.101 0.899 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.399 -27.604 5.594 33.642 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 -0.594 6.594 2 C 0.360 3.640 3 O -0.590 6.590 4 C -0.157 4.157 5 C -0.161 4.161 6 C -0.035 4.035 7 C -0.070 4.070 8 N 0.009 4.991 9 H 0.273 0.727 10 H 0.255 0.745 11 C -0.077 4.077 12 C -0.140 4.140 13 C -0.076 4.076 14 C -0.122 4.122 15 C -0.062 4.062 16 C -0.127 4.127 17 C 0.302 3.698 18 O -0.411 6.411 19 O -0.562 6.562 20 C -0.169 4.169 21 O -0.266 6.266 22 C 0.070 3.930 23 C -0.172 4.172 24 C -0.176 4.176 25 C -0.167 4.167 26 H 0.095 0.905 27 H 0.121 0.879 28 H 0.153 0.847 29 H 0.165 0.835 30 H 0.159 0.841 31 H 0.188 0.812 32 H 0.193 0.807 33 H 0.185 0.815 34 H 0.193 0.807 35 H 0.199 0.801 36 H 0.194 0.806 37 H 0.186 0.814 38 H 0.127 0.873 39 H 0.090 0.910 40 H 0.146 0.854 41 H 0.080 0.920 42 H 0.092 0.908 43 H 0.090 0.910 44 H 0.088 0.912 45 H 0.120 0.880 Dipole moment (debyes) X Y Z Total from point charges 19.045 -28.343 4.767 34.478 hybrid contribution -0.970 0.986 1.320 1.912 sum 18.075 -27.357 6.087 33.349 Atomic orbital electron populations 1.90713 1.17194 1.89660 1.61820 1.17101 0.85749 0.84143 0.76987 1.90656 1.73691 1.32860 1.61756 1.25870 0.96444 1.00407 0.92997 1.24229 0.93283 0.96409 1.02217 1.24571 0.95433 0.90955 0.92589 1.23249 0.81270 0.99162 1.03290 1.44205 1.18014 1.17028 1.19889 0.72704 0.74485 1.22592 0.97090 0.83449 1.04560 1.20142 0.97840 1.03561 0.92461 1.21563 0.91560 0.94994 0.99486 1.21898 0.96548 0.97917 0.95853 1.21707 0.99375 0.92357 0.92755 1.21952 0.87961 0.98461 1.04321 1.29031 0.73418 0.87845 0.79516 1.93411 1.30925 1.77217 1.39526 1.93045 1.38851 1.76212 1.48043 1.24378 1.02293 0.93448 0.96742 1.89413 1.55654 1.31911 1.49580 1.22534 0.94317 0.80587 0.95583 1.23152 0.97094 1.00998 0.95921 1.22952 0.96384 1.01129 0.97110 1.22855 0.98363 1.01558 0.93893 0.90487 0.87904 0.84719 0.83545 0.84095 0.81188 0.80749 0.81506 0.80737 0.80137 0.80561 0.81399 0.87292 0.90983 0.85398 0.92027 0.90802 0.90952 0.91150 0.88047 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 30. 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 -0.68 -15.45 17.72 -20.23 -0.36 -15.81 16 2 C 0.53 9.82 7.31 36.00 0.26 10.08 16 3 O -0.67 -14.75 15.93 -20.23 -0.32 -15.08 16 4 C -0.15 -1.39 1.59 -158.71 -0.25 -1.64 16 5 C -0.12 -0.47 7.02 -32.28 -0.23 -0.70 16 6 C 0.00 -0.01 2.15 -95.60 -0.21 -0.22 16 7 C 0.05 -0.57 5.68 -3.82 -0.02 -0.60 16 8 N -0.50 7.11 1.59 -115.05 -0.18 6.93 16 9 H 0.44 -5.39 7.05 -39.29 -0.28 -5.67 16 10 H 0.42 -6.86 8.44 -39.29 -0.33 -7.19 16 11 C 0.04 -0.68 4.64 -4.97 -0.02 -0.70 16 12 C -0.14 1.92 5.38 -104.29 -0.56 1.36 16 13 C -0.06 0.90 9.66 -39.63 -0.38 0.51 16 14 C -0.10 1.52 10.04 -39.49 -0.40 1.12 16 15 C -0.04 0.58 10.03 -39.63 -0.40 0.19 16 16 C -0.11 1.17 9.75 -39.25 -0.38 0.79 16 17 C 0.31 -3.13 9.76 -38.73 -0.38 -3.51 16 18 O -0.58 0.91 17.25 -57.73 -1.00 -0.08 16 19 O -0.73 4.48 12.36 -57.73 -0.71 3.77 16 20 C -0.13 -0.32 7.59 -31.43 -0.24 -0.56 16 21 O -0.35 0.02 11.60 -35.23 -0.41 -0.39 16 22 C 0.11 0.62 0.85 -90.80 -0.08 0.55 16 23 C -0.13 -0.88 7.65 -26.75 -0.20 -1.08 16 24 C -0.14 -0.67 8.09 -25.66 -0.21 -0.88 16 25 C -0.13 -0.86 7.58 -26.76 -0.20 -1.06 16 26 H 0.08 0.34 8.06 -51.93 -0.42 -0.08 16 27 H 0.10 0.38 7.78 -51.93 -0.40 -0.02 16 28 H 0.13 -1.82 8.14 -51.93 -0.42 -2.24 16 29 H 0.15 -1.68 8.14 -51.93 -0.42 -2.11 16 30 H 0.14 -2.65 8.00 -51.93 -0.42 -3.06 16 31 H 0.17 -2.20 5.77 -51.93 -0.30 -2.50 16 32 H 0.18 -3.20 8.03 -52.49 -0.42 -3.62 16 33 H 0.17 -2.68 8.06 -52.49 -0.42 -3.10 16 34 H 0.18 -2.61 8.06 -52.48 -0.42 -3.03 16 35 H 0.18 -1.77 7.77 -52.49 -0.41 -2.17 16 36 H 0.36 -1.20 8.90 45.56 0.41 -0.79 16 37 H 0.35 -1.87 8.90 45.56 0.41 -1.47 16 38 H 0.11 0.22 7.78 -51.93 -0.40 -0.18 16 39 H 0.07 0.14 8.14 -51.93 -0.42 -0.28 16 40 H 0.13 1.41 6.10 -51.93 -0.32 1.10 16 41 H 0.06 0.24 8.14 -51.93 -0.42 -0.18 16 42 H 0.07 0.19 8.14 -51.93 -0.42 -0.24 16 43 H 0.07 0.37 8.14 -51.93 -0.42 -0.05 16 44 H 0.07 0.32 8.14 -51.93 -0.42 -0.10 16 45 H 0.10 1.04 7.73 -51.92 -0.40 0.64 16 LS Contribution 364.69 15.07 5.50 5.50 Total: 0.00 -39.40 364.69 -8.48 -47.87 By element: Atomic # 1 Polarization: -29.27 SS G_CDS: -7.09 Total: -36.36 kcal Atomic # 6 Polarization: 7.55 SS G_CDS: -3.90 Total: 3.66 kcal Atomic # 7 Polarization: 7.11 SS G_CDS: -0.18 Total: 6.93 kcal Atomic # 8 Polarization: -24.79 SS G_CDS: -2.80 Total: -27.59 kcal Total LS contribution 5.50 Total: 5.50 kcal Total: -39.40 -8.48 -47.87 kcal The number of atoms in the molecule is 45 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. REAL300018569254.mol2 46 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 205.882 kcal (2) G-P(sol) polarization free energy of solvation -39.398 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 166.483 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.475 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.873 kcal (6) G-S(sol) free energy of system = (1) + (5) 158.008 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.32 seconds