Wall clock time and date at job start Mon Jan 13 2020 22:25:06 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 1.22216 * 1 3 3 O 1.22212 * 120.00102 * 2 1 4 4 C 1.48169 * 119.99950 * 179.97438 * 2 1 3 5 5 C 1.39306 * 119.57516 * 0.02562 * 4 2 1 6 6 C 1.38572 * 119.17926 * 179.97438 * 5 4 2 7 7 C 1.39771 * 118.35441 * 359.97438 * 6 5 4 8 8 C 1.48060 * 120.45799 * 179.97438 * 7 6 5 9 9 O 1.21525 * 119.99654 * 320.67992 * 8 7 6 10 10 N 1.34772 * 120.00262 * 140.67750 * 8 7 6 11 11 C 1.46898 * 120.47560 * 174.35626 * 10 8 7 12 12 C 1.53322 * 108.76353 * 124.48919 * 11 10 8 13 13 C 1.52762 * 109.10793 * 52.54046 * 12 11 10 14 14 C 1.53391 * 113.52877 * 171.09992 * 13 12 11 15 15 C 1.53846 * 86.97698 * 220.21482 * 14 13 12 16 16 C 1.53006 * 113.60543 * 139.72042 * 15 14 13 17 Xx 1.56997 * 109.46946 * 87.43738 * 16 15 14 18 17 O 1.41998 * 120.00342 * 359.97438 * 17 16 15 19 18 O 1.42007 * 119.99860 * 180.02562 * 17 16 15 20 19 C 1.53417 * 113.47709 * 73.25858 * 13 12 11 21 20 C 1.52758 * 113.00331 * 302.22799 * 13 12 11 22 21 C 1.46887 * 120.47858 * 354.32918 * 10 8 7 23 22 C 1.39815 * 119.08452 * 0.24907 * 7 6 5 24 23 N 1.31336 * 120.73670 * 359.49638 * 23 7 6 25 24 H 1.07998 * 120.41544 * 0.02562 * 5 4 2 26 25 H 1.07993 * 120.82111 * 179.97438 * 6 5 4 27 26 H 1.08992 * 109.59059 * 4.69940 * 11 10 8 28 27 H 1.08999 * 109.70436 * 244.33530 * 11 10 8 29 28 H 1.09006 * 109.53103 * 292.64913 * 12 11 10 30 29 H 1.08994 * 109.53358 * 172.42902 * 12 11 10 31 30 H 1.09003 * 113.63189 * 334.73462 * 14 13 12 32 31 H 1.08999 * 113.63723 * 105.69122 * 14 13 12 33 32 H 1.08999 * 113.60409 * 270.58820 * 15 14 13 34 33 H 1.08996 * 109.47044 * 207.43439 * 16 15 14 35 34 H 1.08996 * 109.46840 * 327.43542 * 16 15 14 36 35 H 0.96698 * 114.00174 * 180.02562 * 18 17 16 37 36 H 0.96703 * 113.99915 * 180.02562 * 19 17 16 38 37 H 1.09000 * 113.62633 * 254.35379 * 20 13 12 39 38 H 1.09001 * 113.62937 * 25.31353 * 20 13 12 40 39 H 1.08995 * 109.53180 * 177.65124 * 21 13 12 41 40 H 1.09004 * 109.53479 * 297.87173 * 21 13 12 42 41 H 1.08990 * 109.58329 * 355.29204 * 22 10 8 43 42 H 1.09004 * 109.58354 * 115.57872 * 22 10 8 44 43 H 1.08003 * 119.62998 * 179.73126 * 23 7 6 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 1.2222 0.0000 0.0000 3 8 1.8332 1.0584 0.0000 4 6 1.9630 -1.2832 0.0006 5 6 1.2575 -2.4844 0.0006 6 6 1.9586 -3.6797 0.0006 7 6 3.3555 -3.6299 0.0000 8 6 4.1510 -4.8786 0.0006 9 8 3.7909 -5.8281 0.6682 10 7 5.2743 -4.9624 -0.7394 11 6 6.1371 -6.1481 -0.6522 12 6 6.3173 -6.7314 -2.0586 13 6 6.7897 -5.6263 -3.0016 14 6 7.2099 -6.1396 -4.3847 15 6 8.3726 -5.1346 -4.3144 16 6 9.6926 -5.6858 -4.8576 17 8 8.6952 -4.7833 -7.0716 18 8 10.9046 -5.8618 -7.1403 19 6 8.2530 -5.2205 -2.7830 20 6 5.8305 -4.4388 -3.0576 21 6 5.6531 -3.8697 -1.6450 22 6 3.9912 -2.3846 0.0048 23 7 3.2910 -1.2735 -0.0002 24 1 0.1775 -2.4842 -0.0003 25 1 1.4387 -4.6262 0.0010 26 1 5.6722 -6.8916 -0.0050 27 1 7.1087 -5.8665 -0.2463 28 1 5.3665 -7.1304 -2.4122 29 1 7.0602 -7.5284 -2.0302 30 1 7.5320 -7.1809 -4.3850 31 1 6.4880 -5.9183 -5.1708 32 1 8.1255 -4.1523 -4.7172 33 1 10.5257 -5.1818 -4.3678 34 1 9.7482 -6.7561 -4.6596 35 1 8.8313 -4.6745 -8.0228 36 1 10.8594 -5.6636 -8.0858 37 1 8.3697 -4.2600 -2.2811 38 1 8.8633 -6.0078 -2.3405 39 1 6.2408 -3.6693 -3.7115 40 1 4.8649 -4.7680 -3.4418 41 1 4.8692 -3.1126 -1.6519 42 1 6.5890 -3.4239 -1.3082 43 1 5.0701 -2.3359 0.0088 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=-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 REAL300009850794.mol2 44 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 22:25:06 Heat of formation + Delta-G solvation = -14.271519 kcal Electronic energy + Delta-G solvation = -29010.583049 eV Core-core repulsion = 24677.204615 eV Total energy + Delta-G solvation = -4333.378434 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 320.160 amu Computer time = 1.24 seconds Orbital eigenvalues (eV) -41.60411 -40.24363 -38.85267 -36.72750 -36.45043 -32.80116 -32.67093 -31.96960 -31.77663 -31.67245 -31.28809 -30.48440 -28.36817 -26.78572 -25.23284 -24.16345 -23.49638 -22.83327 -21.37280 -20.20474 -19.11324 -18.66051 -17.45641 -16.57258 -16.43849 -15.91662 -15.70098 -15.35830 -15.24809 -15.15098 -14.54936 -14.44219 -14.32686 -14.01485 -13.84593 -13.77937 -13.54195 -13.36493 -13.28757 -13.06417 -12.75546 -12.60015 -12.49425 -12.29355 -12.21748 -12.05044 -11.94927 -11.67806 -11.06886 -10.99762 -10.70624 -10.12408 -10.03473 -9.93382 -9.49218 -9.01899 -8.94524 -8.90242 -8.49428 -7.87017 -7.71747 -7.49698 -5.29236 -1.67453 1.02224 1.71220 2.63860 2.81213 3.18173 3.30735 3.44999 3.63734 3.73293 3.96244 4.09594 4.11777 4.28577 4.48833 4.57236 4.61864 4.73117 4.77277 4.85922 4.88200 4.89945 5.04210 5.09275 5.14350 5.23213 5.35171 5.37381 5.42092 5.43387 5.47960 5.53427 5.55630 5.70087 5.79807 5.85984 6.06106 6.12591 6.23712 6.41789 6.59769 7.11854 7.14732 7.53219 7.71549 8.00853 8.51024 10.20230 10.67563 Molecular weight = 320.16amu Principal moments of inertia in cm(-1) A = 0.016643 B = 0.003029 C = 0.002697 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1682.011999 B = 9241.591523 C =10378.235576 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 0.530 3.470 3 O -0.654 6.654 4 C 0.104 3.896 5 C -0.144 4.144 6 C -0.037 4.037 7 C -0.209 4.209 8 C 0.576 3.424 9 O -0.538 6.538 10 N -0.609 5.609 11 C 0.113 3.887 12 C -0.117 4.117 13 C -0.074 4.074 14 C -0.122 4.122 15 C -0.169 4.169 16 C 0.386 3.614 17 O -0.707 6.707 18 O -0.742 6.742 19 C -0.099 4.099 20 C -0.115 4.115 21 C 0.094 3.906 22 C 0.112 3.888 23 N -0.446 5.446 24 H 0.148 0.852 25 H 0.136 0.864 26 H 0.095 0.905 27 H 0.068 0.932 28 H 0.076 0.924 29 H 0.078 0.922 30 H 0.092 0.908 31 H 0.088 0.912 32 H 0.146 0.854 33 H 0.136 0.864 34 H 0.136 0.864 35 H 0.327 0.673 36 H 0.326 0.674 37 H 0.098 0.902 38 H 0.098 0.902 39 H 0.084 0.916 40 H 0.079 0.921 41 H 0.103 0.897 42 H 0.074 0.926 43 H 0.153 0.847 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.563 -19.576 -4.587 27.365 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 -0.590 6.590 2 C 0.362 3.638 3 O -0.566 6.566 4 C -0.033 4.033 5 C -0.164 4.164 6 C -0.064 4.064 7 C -0.215 4.215 8 C 0.366 3.634 9 O -0.415 6.415 10 N -0.343 5.343 11 C -0.010 4.010 12 C -0.155 4.155 13 C -0.074 4.074 14 C -0.159 4.159 15 C -0.187 4.187 16 C 0.343 3.657 17 O -0.537 6.537 18 O -0.572 6.572 19 C -0.137 4.137 20 C -0.153 4.153 21 C -0.029 4.029 22 C -0.049 4.049 23 N -0.157 5.157 24 H 0.166 0.834 25 H 0.153 0.847 26 H 0.114 0.886 27 H 0.086 0.914 28 H 0.094 0.906 29 H 0.097 0.903 30 H 0.110 0.890 31 H 0.107 0.893 32 H 0.164 0.836 33 H 0.154 0.846 34 H 0.154 0.846 35 H 0.161 0.839 36 H 0.160 0.840 37 H 0.117 0.883 38 H 0.116 0.884 39 H 0.103 0.897 40 H 0.097 0.903 41 H 0.121 0.879 42 H 0.093 0.907 43 H 0.170 0.830 Dipole moment (debyes) X Y Z Total from point charges 18.470 -19.113 -2.696 26.715 hybrid contribution 0.043 -0.921 -1.894 2.106 sum 18.513 -20.033 -4.590 27.661 Atomic orbital electron populations 1.90764 1.16422 1.89361 1.62468 1.16553 0.85520 0.83863 0.77867 1.90750 1.73800 1.32388 1.59673 1.25123 0.89578 1.00295 0.88350 1.22448 1.02655 0.91798 0.99513 1.21566 0.92134 0.98987 0.93666 1.20793 0.95224 0.94201 1.11263 1.18353 0.79572 0.87030 0.78485 1.90739 1.69214 1.38708 1.42830 1.47899 1.24017 1.19628 1.42762 1.21558 0.94239 0.88097 0.97076 1.21875 1.02607 0.96536 0.94515 1.21500 0.93251 0.96753 0.95886 1.23201 0.97179 0.97980 0.97542 1.24042 0.94171 1.05298 0.95185 1.31974 0.99912 1.02461 0.31338 1.93449 1.49874 1.85809 1.24605 1.93411 1.52691 1.86301 1.24812 1.23347 0.97471 1.04448 0.88390 1.21778 0.99833 0.96509 0.97163 1.22173 1.02289 0.89812 0.88584 1.23163 1.00080 0.86966 0.94681 1.68017 1.08761 1.28811 1.10067 0.83387 0.84663 0.88635 0.91376 0.90559 0.90318 0.88967 0.89293 0.83650 0.84600 0.84621 0.83896 0.83975 0.88313 0.88399 0.89748 0.90269 0.87860 0.90747 0.82998 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -23.13 17.21 -20.47 -0.35 -23.48 16 2 C 0.53 17.22 8.05 34.81 0.28 17.50 16 3 O -0.65 -23.20 17.78 -20.47 -0.36 -23.57 16 4 C 0.10 2.70 6.75 -82.97 -0.56 2.14 16 5 C -0.14 -3.10 9.62 -39.06 -0.38 -3.48 16 6 C -0.04 -0.67 9.79 -38.89 -0.38 -1.05 16 7 C -0.21 -3.47 5.18 -104.71 -0.54 -4.02 16 8 C 0.58 8.30 7.35 -12.23 -0.09 8.21 16 9 O -0.54 -9.21 16.33 5.34 0.09 -9.12 16 10 N -0.61 -6.05 2.94 -173.71 -0.51 -6.56 16 11 C 0.11 0.78 6.31 -3.66 -0.02 0.76 16 12 C -0.12 -0.53 5.25 -26.69 -0.14 -0.67 16 13 C -0.07 -0.28 0.75 -154.34 -0.12 -0.40 16 14 C -0.12 -0.46 6.78 -26.09 -0.18 -0.64 16 15 C -0.17 -0.46 2.96 -89.74 -0.27 -0.73 16 16 C 0.39 0.98 9.53 37.16 0.35 1.33 16 17 O -0.71 -9.98 16.53 -57.73 -0.95 -10.93 16 18 O -0.74 -11.25 17.78 -57.73 -1.03 -12.28 16 19 C -0.10 -0.09 6.42 -26.08 -0.17 -0.26 16 20 C -0.11 -0.73 5.20 -26.69 -0.14 -0.87 16 21 C 0.09 0.77 4.78 -3.67 -0.02 0.75 16 22 C 0.11 1.97 8.53 -17.17 -0.15 1.82 16 23 N -0.45 -10.41 10.06 -9.50 -0.10 -10.51 16 24 H 0.15 3.14 7.62 -52.49 -0.40 2.74 16 25 H 0.14 2.08 8.06 -52.49 -0.42 1.66 16 26 H 0.10 0.85 6.97 -51.93 -0.36 0.49 16 27 H 0.07 0.34 8.06 -51.93 -0.42 -0.08 16 28 H 0.08 0.49 8.14 -51.93 -0.42 0.06 16 29 H 0.08 0.17 8.12 -51.93 -0.42 -0.25 16 30 H 0.09 0.20 7.85 -51.93 -0.41 -0.21 16 31 H 0.09 0.56 8.09 -51.93 -0.42 0.14 16 32 H 0.15 0.73 7.19 -51.93 -0.37 0.36 16 33 H 0.14 -0.14 8.14 -51.93 -0.42 -0.56 16 34 H 0.14 -0.12 7.84 -51.93 -0.41 -0.53 16 35 H 0.33 4.26 8.90 45.56 0.41 4.67 16 36 H 0.33 4.43 8.90 45.56 0.41 4.83 16 37 H 0.10 0.09 7.33 -51.93 -0.38 -0.30 16 38 H 0.10 -0.15 8.03 -51.93 -0.42 -0.57 16 39 H 0.08 0.49 7.30 -51.93 -0.38 0.11 16 40 H 0.08 0.63 8.14 -51.93 -0.42 0.21 16 41 H 0.10 1.12 4.55 -51.93 -0.24 0.89 16 42 H 0.07 0.44 7.42 -51.93 -0.39 0.06 16 43 H 0.15 2.06 6.51 -52.48 -0.34 1.71 16 LS Contribution 355.08 15.07 5.35 5.35 Total: -1.00 -48.65 355.08 -6.60 -55.25 By element: Atomic # 1 Polarization: 21.66 SS G_CDS: -6.23 Total: 15.43 kcal Atomic # 6 Polarization: 22.92 SS G_CDS: -2.51 Total: 20.42 kcal Atomic # 7 Polarization: -16.46 SS G_CDS: -0.61 Total: -17.07 kcal Atomic # 8 Polarization: -76.77 SS G_CDS: -2.61 Total: -79.38 kcal Total LS contribution 5.35 Total: 5.35 kcal Total: -48.65 -6.60 -55.25 kcal The number of atoms in the molecule is 43 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. REAL300009850794.mol2 44 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 40.983 kcal (2) G-P(sol) polarization free energy of solvation -48.651 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -7.668 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.604 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.255 kcal (6) G-S(sol) free energy of system = (1) + (5) -14.272 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.24 seconds