Wall clock time and date at job start Fri Jan 17 2020 01:29:24 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 1.21924 * 1 3 3 O 1.21917 * 120.00005 * 2 1 4 4 C 1.50696 * 119.99723 * 179.97438 * 2 1 3 5 5 C 1.56167 * 116.61706 * 61.01867 * 4 2 1 6 6 C 1.54710 * 103.85095 * 163.68980 * 5 4 2 7 7 C 1.55925 * 104.50642 * 358.54442 * 6 5 4 8 8 C 1.52993 * 115.65168 * 199.51181 * 7 6 5 9 9 N 1.46905 * 109.46856 * 303.98762 * 8 7 6 10 10 H 1.00904 * 109.46595 * 299.99527 * 9 8 7 11 11 H 1.00894 * 109.47240 * 59.99660 * 9 8 7 12 12 C 1.46897 * 109.47064 * 179.97438 * 9 8 7 13 13 C 1.50700 * 109.47358 * 179.97438 * 12 9 8 14 14 C 1.37953 * 120.06530 * 260.00254 * 13 12 9 15 15 C 1.38386 * 120.12607 * 179.97438 * 14 13 12 16 16 C 1.38347 * 120.24619 * 359.97438 * 15 14 13 17 17 C 1.38003 * 120.11958 * 359.97438 * 16 15 14 18 18 C 1.39370 * 119.87560 * 359.76867 * 17 16 15 19 Xx 1.56995 * 120.12170 * 180.22712 * 18 17 16 20 19 O 1.42002 * 119.99742 * 180.27225 * 19 18 17 21 20 O 1.42000 * 120.00179 * 0.27761 * 19 18 17 22 21 C 1.57058 * 100.74034 * 326.15612 * 7 6 5 23 22 O 1.48978 * 103.84265 * 70.61105 * 7 6 5 24 23 C 1.44031 * 107.65317 * 290.10228 * 23 7 6 25 24 H 1.08996 * 110.55385 * 45.09420 * 5 4 2 26 25 H 1.09002 * 110.67221 * 282.33807 * 5 4 2 27 26 H 1.09002 * 110.45157 * 117.33766 * 6 5 4 28 27 H 1.08996 * 110.44732 * 239.75379 * 6 5 4 29 28 H 1.08999 * 109.47382 * 63.98257 * 8 7 6 30 29 H 1.08999 * 109.47608 * 183.98543 * 8 7 6 31 30 H 1.08999 * 109.47343 * 299.99599 * 12 9 8 32 31 H 1.08999 * 109.47438 * 59.99757 * 12 9 8 33 32 H 1.08008 * 119.93568 * 359.97257 * 14 13 12 34 33 H 1.07997 * 119.88027 * 179.97438 * 15 14 13 35 34 H 1.08000 * 119.94343 * 179.97438 * 16 15 14 36 35 H 1.07999 * 120.06270 * 180.02562 * 17 16 15 37 36 H 0.96706 * 113.99513 * 180.02562 * 20 19 18 38 37 H 0.96705 * 114.00140 * 179.97438 * 21 19 18 39 38 H 1.09000 * 112.20136 * 298.30241 * 22 7 6 40 39 H 1.08998 * 112.29946 * 171.13180 * 22 7 6 41 40 H 1.08996 * 110.23506 * 240.07099 * 24 23 7 42 41 H 1.08998 * 110.30830 * 118.13500 * 24 23 7 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 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 1.7366 -2.2498 -1.2203 6 6 2.9156 -3.2490 -1.1489 7 6 3.7528 -2.7780 0.0793 8 6 5.1998 -3.2729 0.1236 9 7 5.2176 -4.7404 0.0571 10 1 4.7086 -5.1187 0.8419 11 1 4.7846 -5.0434 -0.8023 12 6 6.6070 -5.2156 0.0990 13 6 6.6253 -6.7209 0.0314 14 6 6.7872 -7.4625 1.1833 15 6 6.8037 -8.8450 1.1228 16 6 6.6576 -9.4911 -0.0918 17 6 6.4940 -8.7593 -1.2503 18 6 6.4712 -7.3669 -1.1944 19 8 6.2631 -5.1101 -2.4489 20 8 6.1241 -7.1893 -3.7554 21 6 3.5431 -1.2236 -0.0021 22 8 2.8962 -3.1237 1.2482 23 6 1.7603 -2.2383 1.2342 24 1 1.7689 -1.6858 -2.1525 25 1 0.7853 -2.7731 -1.1237 26 1 2.5468 -4.2627 -0.9923 27 1 3.5132 -3.1984 -2.0590 28 1 5.7497 -2.8642 -0.7241 29 1 5.6676 -2.9456 1.0521 30 1 7.1565 -4.8068 -0.7490 31 1 7.0752 -4.8882 1.0272 32 1 6.9013 -6.9632 2.1342 33 1 6.9311 -9.4216 2.0270 34 1 6.6716 -10.5703 -0.1334 35 1 6.3796 -9.2647 -2.1979 36 1 6.1399 -4.6821 -3.3074 37 1 6.0123 -6.5904 -4.5064 38 1 3.9337 -0.8034 -0.9289 39 1 3.9318 -0.7073 0.8756 40 1 1.7296 -1.6499 2.1512 41 1 0.8379 -2.8080 1.1215 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300018692299.mol2 42 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 01:29:24 Heat of formation + Delta-G solvation = 79.704109 kcal Electronic energy + Delta-G solvation = -26478.486766 eV Core-core repulsion = 22484.717352 eV Total energy + Delta-G solvation = -3993.769414 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 294.157 amu Computer time = 1.49 seconds Orbital eigenvalues (eV) -43.07802 -41.77156 -40.56807 -37.68889 -35.05220 -34.47974 -33.94195 -33.30998 -33.28236 -33.14507 -31.76564 -29.79111 -28.58517 -26.88656 -25.10212 -24.84797 -24.02222 -22.41730 -21.44564 -20.86126 -19.76791 -18.84348 -18.38572 -17.87343 -17.56607 -17.33354 -17.03930 -16.60776 -16.49804 -16.18342 -15.85704 -15.78738 -15.44590 -14.88823 -14.81819 -14.64567 -14.37269 -14.24018 -14.05374 -13.86006 -13.81760 -13.67361 -13.06323 -12.70140 -12.37208 -12.19297 -12.11632 -11.85061 -11.80446 -11.71139 -11.54856 -10.94951 -10.72527 -10.37255 -8.69430 -8.56370 -8.23380 -7.11587 -3.99117 -1.78227 -1.45691 -0.07998 0.94486 1.32517 1.69220 1.74640 2.08542 2.12464 2.25660 2.43128 2.57220 2.62093 2.65441 2.81210 2.92873 3.03895 3.24185 3.29590 3.42134 3.48201 3.52718 3.60936 3.72272 3.87492 3.89100 4.02595 4.06330 4.17823 4.49567 4.52728 4.71129 4.83892 5.01903 5.08669 5.16438 5.25504 5.32453 5.58642 5.66970 5.68476 5.78571 6.00609 9.49405 9.85857 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 0.520 3.480 3 O -0.680 6.680 4 C -0.146 4.146 5 C -0.104 4.104 6 C -0.145 4.145 7 C 0.036 3.964 8 C 0.044 3.956 9 N -0.500 5.500 10 H 0.425 0.575 11 H 0.434 0.566 12 C 0.045 3.955 13 C -0.139 4.139 14 C -0.057 4.057 15 C -0.104 4.104 16 C -0.044 4.044 17 C -0.109 4.109 18 C 0.316 3.684 19 O -0.732 6.732 20 O -0.582 6.582 21 C -0.104 4.104 22 O -0.394 6.394 23 C 0.073 3.927 24 H 0.073 0.927 25 H 0.074 0.926 26 H 0.069 0.931 27 H 0.078 0.922 28 H 0.148 0.852 29 H 0.138 0.862 30 H 0.171 0.829 31 H 0.142 0.858 32 H 0.177 0.823 33 H 0.168 0.832 34 H 0.176 0.824 35 H 0.182 0.818 36 H 0.346 0.654 37 H 0.356 0.644 38 H 0.090 0.910 39 H 0.086 0.914 40 H 0.074 0.926 41 H 0.078 0.922 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 21.594 -28.178 3.906 35.715 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 0.353 3.647 3 O -0.595 6.595 4 C -0.149 4.149 5 C -0.142 4.142 6 C -0.182 4.182 7 C -0.003 4.003 8 C -0.078 4.078 9 N 0.007 4.993 10 H 0.256 0.744 11 H 0.272 0.728 12 C -0.077 4.077 13 C -0.140 4.140 14 C -0.075 4.075 15 C -0.121 4.121 16 C -0.062 4.062 17 C -0.127 4.127 18 C 0.303 3.697 19 O -0.565 6.565 20 O -0.412 6.412 21 C -0.142 4.142 22 O -0.315 6.315 23 C -0.003 4.003 24 H 0.091 0.909 25 H 0.093 0.907 26 H 0.088 0.912 27 H 0.097 0.903 28 H 0.166 0.834 29 H 0.156 0.844 30 H 0.188 0.812 31 H 0.160 0.840 32 H 0.194 0.806 33 H 0.186 0.814 34 H 0.193 0.807 35 H 0.199 0.801 36 H 0.185 0.815 37 H 0.194 0.806 38 H 0.109 0.891 39 H 0.105 0.895 40 H 0.092 0.908 41 H 0.096 0.904 Dipole moment (debyes) X Y Z Total from point charges 21.842 -28.560 5.239 36.335 hybrid contribution -0.451 0.515 -2.052 2.163 sum 21.391 -28.045 3.187 35.415 Atomic orbital electron populations 1.90717 1.17260 1.89728 1.61695 1.17301 0.85933 0.84359 0.77084 1.90700 1.73969 1.32973 1.61896 1.25434 0.94724 1.00769 0.93975 1.22494 0.96814 0.95526 0.99329 1.23232 0.98523 1.00140 0.96339 1.24806 0.87454 0.99444 0.88559 1.23302 0.99028 0.75265 1.10189 1.44283 1.16108 1.17089 1.21853 0.74427 0.72846 1.22584 0.82559 0.90911 1.11611 1.20158 1.09126 0.96755 0.87929 1.21589 0.96501 0.94151 0.95279 1.21914 0.95897 0.94386 0.99929 1.21717 0.94674 1.01719 0.88048 1.21959 0.99248 0.89065 1.02416 1.29029 1.02726 0.79928 0.58010 1.93056 1.97440 1.37074 1.28908 1.93417 1.98542 1.23677 1.25579 1.23816 0.97795 0.88758 1.03876 1.89305 1.36675 1.58879 1.46680 1.23445 0.86816 0.90792 0.99228 0.90860 0.90706 0.91215 0.90341 0.83403 0.84352 0.81185 0.83980 0.80632 0.81436 0.80690 0.80116 0.81529 0.80628 0.89132 0.89504 0.90769 0.90378 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 25. 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 -16.26 18.00 -20.23 -0.36 -16.62 16 2 C 0.52 10.28 7.51 36.00 0.27 10.55 16 3 O -0.68 -15.86 17.46 -20.22 -0.35 -16.21 16 4 C -0.15 -1.41 1.43 -149.97 -0.22 -1.62 16 5 C -0.10 -0.58 5.93 -24.13 -0.14 -0.72 16 6 C -0.14 0.31 5.14 -24.27 -0.12 0.19 16 7 C 0.04 -0.13 1.61 -86.86 -0.14 -0.27 16 8 C 0.04 -0.51 5.51 -3.82 -0.02 -0.53 16 9 N -0.50 7.56 1.57 -115.06 -0.18 7.38 16 10 H 0.42 -7.25 8.67 -39.29 -0.34 -7.59 16 11 H 0.43 -5.92 6.17 -39.30 -0.24 -6.16 16 12 C 0.04 -0.71 4.64 -4.98 -0.02 -0.74 16 13 C -0.14 2.01 5.38 -104.29 -0.56 1.45 16 14 C -0.06 0.91 9.66 -39.63 -0.38 0.53 16 15 C -0.10 1.56 10.04 -39.49 -0.40 1.16 16 16 C -0.04 0.61 10.03 -39.63 -0.40 0.21 16 17 C -0.11 1.25 9.75 -39.25 -0.38 0.87 16 18 C 0.32 -3.40 9.76 -38.72 -0.38 -3.77 16 19 O -0.73 5.28 12.33 -57.73 -0.71 4.57 16 20 O -0.58 1.48 17.25 -57.73 -1.00 0.48 16 21 C -0.10 -0.39 5.71 -22.22 -0.13 -0.51 16 22 O -0.39 0.12 11.27 -35.23 -0.40 -0.27 16 23 C 0.07 0.45 6.75 38.84 0.26 0.71 16 24 H 0.07 0.51 8.14 -51.93 -0.42 0.08 16 25 H 0.07 0.47 7.88 -51.93 -0.41 0.06 16 26 H 0.07 -0.29 8.14 -51.93 -0.42 -0.71 16 27 H 0.08 -0.32 8.14 -51.93 -0.42 -0.74 16 28 H 0.15 -1.81 8.14 -51.93 -0.42 -2.23 16 29 H 0.14 -1.87 8.14 -51.93 -0.42 -2.30 16 30 H 0.17 -2.31 5.80 -51.93 -0.30 -2.61 16 31 H 0.14 -2.73 8.00 -51.93 -0.42 -3.14 16 32 H 0.18 -3.30 8.03 -52.48 -0.42 -3.72 16 33 H 0.17 -2.77 8.06 -52.49 -0.42 -3.19 16 34 H 0.18 -2.71 8.06 -52.49 -0.42 -3.14 16 35 H 0.18 -1.90 7.77 -52.49 -0.41 -2.31 16 36 H 0.35 -2.28 8.90 45.56 0.41 -1.87 16 37 H 0.36 -1.57 8.90 45.56 0.41 -1.16 16 38 H 0.09 0.33 8.14 -51.93 -0.42 -0.09 16 39 H 0.09 0.39 8.14 -51.93 -0.42 -0.03 16 40 H 0.07 0.57 8.14 -51.93 -0.42 0.15 16 41 H 0.08 0.49 7.84 -51.93 -0.41 0.09 16 LS Contribution 335.96 15.07 5.06 5.06 Total: 0.00 -41.66 335.96 -7.06 -48.72 By element: Atomic # 1 Polarization: -34.25 SS G_CDS: -6.36 Total: -40.62 kcal Atomic # 6 Polarization: 10.27 SS G_CDS: -2.76 Total: 7.51 kcal Atomic # 7 Polarization: 7.56 SS G_CDS: -0.18 Total: 7.38 kcal Atomic # 8 Polarization: -25.24 SS G_CDS: -2.82 Total: -28.06 kcal Total LS contribution 5.06 Total: 5.06 kcal Total: -41.66 -7.06 -48.72 kcal The number of atoms in the molecule is 41 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. REAL300018692299.mol2 42 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 128.424 kcal (2) G-P(sol) polarization free energy of solvation -41.658 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 86.766 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.062 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.720 kcal (6) G-S(sol) free energy of system = (1) + (5) 79.704 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.49 seconds